Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 70 71 340 (5D, 7F) def2SVP 99 99 C1[X(C12H18BIN3)] C1[X(C12H18BIN3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 323.86396999999994 0 2 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,11,20,21,6;24,28,32,12/E:(2,3)(5,6)(7,8)(11,12);(1,2,3)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.4,11.2,12.2;4.3/rA:35nC3C3C3C3C3NHHHHIC3C3C3CHHHB4N2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6s11;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.4795,-1.029,-1.168;3.1184,-2.257,-1.2012;3.4425,-2.8865,-.0003;3.121,-2.2557,1.2005;2.4819,-1.0276,1.1672;2.1671,-.4395,-.0003;3.9424,-3.857,-.0003;3.3566,-2.7106,-2.1635;3.3611,-2.708,2.1629;2.2004,-.4569,2.054;-.9511,.0526,.0014;-3.321,-.8423,-.0004;1.2762,2.8798,1.243;1.2745,2.8789,-1.245;.7848,3.585,-.0009;1.3992,3.497,2.1505;1.3961,3.4954,-2.1531;-.3239,3.5351,-.0002;1.3528,.9113,-.0003;1.5374,1.6387,1.2773;1.5357,1.6378,-1.2788;1.0466,4.6543,-.0015;2.1961,-.4592,-2.0548;-4.1676,.3971,-.1381;-3.9531,.9364,-1.0734;-5.2417,.1237,-.151;-4.0142,1.0918,.7019;-3.44,-1.539,1.3308;-2.7143,-2.3611,1.4279;-3.2852,-.8445,2.1706;-4.453,-1.9753,1.442;-3.354,-1.7608,-1.195;-3.1395,-1.2219,-2.1306;-2.6279,-2.5826,-1.0985;-4.3596,-2.2163,-1.2964; /usr/local/CompChem/Gaussian/g16/g16 Output=30_tBuI_TS.log chk=30_tBuI_TS.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 14 14 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3847 1.3448 1.0915 1.3941 1.0902 1.394 1.0917 1.3847 1.0902 1.3447 1.0915 1.5773 2.5332 2.4587 1.5073 1.5072 1.5072 1.5119 1.1043 1.2688 1.512 1.1043 1.2688 1.1098 1.1009 1.4817 1.4818 1.1008 1.1085 1.1008 1.1009 1.1007 1.1086 1.1007 1.1009 1.1085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 11 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 121.1161 124.284 114.5984 119.148 119.4054 121.4466 118.9527 120.5198 120.5273 119.1458 121.4542 119.4001 121.1188 124.2775 114.6021 120.5142 119.6949 119.6989 103.5934 103.6816 103.6713 114.6087 114.6037 114.6247 116.8481 123.0569 120.0942 116.8441 123.0568 120.0983 110.7196 107.6497 112.0981 107.6394 112.0957 106.3382 100.6382 110.8623 110.8618 106.716 106.706 119.2046 115.5417 115.5408 111.7816 110.0309 111.7783 107.4426 108.1812 107.4306 111.7821 111.7896 110.0408 108.1291 107.4324 107.4713 111.7843 111.7714 110.0452 108.1465 107.471 107.4274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 12 12 11 11 19 19 18 18 -1 -2 180.2441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 23 23 2 2 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 24 24 24 28 28 28 32 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 15 15 15 15 15 15 20 20 15 15 15 15 15 15 21 21 20 20 20 21 21 21 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 20 21 11 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 14 18 22 14 18 22 19 19 13 18 22 13 18 22 19 19 13 13 13 14 14 14 -0.1097 179.8648 179.4042 -0.6214 0.6473 -175.854 -178.911 4.5878 -0.4176 179.7358 179.6085 -0.2381 0.4188 -179.6073 -179.7346 0.2393 0.1072 -179.4083 -179.8673 0.6172 -0.646 175.8551 178.9137 -4.5852 88.2354 -159.1347 -24.383 -88.2946 24.3353 159.087 -174.6031 69.6485 -58.8841 65.3678 -50.3807 -178.9133 -54.6204 -170.3689 61.0985 60.6814 179.9738 -60.7509 172.9163 -67.7913 51.4839 -51.5389 67.7534 -172.9713 -60.7613 60.6122 179.9523 -172.9437 -51.5703 67.7698 51.5209 172.8944 -67.7655 -60.6433 60.7413 -179.9824 51.5308 172.9153 -67.8084 -172.9316 -51.5471 67.7292 152.6575 -89.9337 26.6684 -27.6767 89.7321 -153.6658 1.0458 -179.2988 -152.665 89.9199 -26.6745 27.6758 -89.7393 153.6663 -1.0441 179.3073 159.6532 -91.6397 29.1393 -159.6539 91.6443 -29.1398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 358 A 340 A 593 358 1398.4547230728 35 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 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04878 0.00009 0.00231 0.00269 0.00293 0.00293 0.00483 0.01330 0.01417 0.01564 0.01594 0.01609 0.01757 0.01787 0.02029 0.02274 0.02504 0.02519 0.02568 0.02734 0.02986 0.03110 0.03158 0.03497 0.03537 0.03751 0.04239 0.04290 0.04293 0.04378 0.04422 0.04526 0.04529 0.05150 0.05324 0.06465 0.07262 0.07947 0.09288 0.09352 0.09447 0.10763 0.10958 0.11332 0.11889 0.11893 0.12037 0.12331 0.12411 0.12732 0.12938 0.13665 0.13929 0.13936 0.13997 0.14155 0.14542 0.15977 0.15989 0.17170 0.17805 0.19821 0.20529 0.21757 0.23460 0.23864 0.24861 0.26524 0.30088 0.30479 0.30492 0.31203 0.31486 0.31992 0.32594 0.32598 0.32687 0.33331 0.33578 0.33688 0.34236 0.34278 0.34411 0.34434 0.34505 0.34523 0.34751 0.36692 0.37004 0.37095 0.37200 0.37236 0.44910 0.45408 0.50758 0.52756 0.55780 0.65941 0.78069 2.033713475e-12 0.00000000e+00 Linear search 1 2 0.00021447 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.61142 2.55611 2.06142 2.63793 2.06040 2.63794 2.06238 2.61142 2.06040 2.55612 2.06142 2.90297 4.81510 5.08023 2.84982 2.84969 2.84971 2.85467 2.08605 2.40396 2.85467 2.08605 2.40395 2.09953 2.08073 2.77022 2.77024 2.07879 2.09411 2.07881 2.07896 2.07872 2.09414 2.07874 2.07899 2.09413 2.11551 2.16758 2.00010 2.08525 2.07971 2.11823 2.07050 2.10634 2.10634 2.08525 2.11822 2.07971 2.11551 2.16760 2.00008 2.09424 2.09362 2.09366 1.81620 1.81431 1.81375 1.99604 1.99586 1.99603 2.04025 2.14843 2.09440 2.04024 2.14843 2.09440 1.94005 1.87554 1.95702 1.87551 1.95702 1.85273 1.67076 1.99247 1.99245 1.79828 1.79806 2.11972 2.01386 2.01386 1.95143 1.91203 1.95139 1.87751 1.89115 1.87738 1.95134 1.95165 1.91218 1.89015 1.87750 1.87811 1.95157 1.95127 1.91222 1.89035 1.87807 1.87743 3.16047 3.14303 -0.00277 3.13795 3.13920 -0.00326 0.01424 -3.06533 -3.12770 0.07592 -0.00854 3.13561 3.13394 -0.00509 0.00856 -3.13391 -3.13559 0.00512 0.00273 -3.13926 -3.13800 0.00320 -0.01422 3.06535 3.12773 -0.07589 1.53926 -2.87533 -0.32907 -1.54032 0.32826 2.87452 -3.05935 1.19319 -1.02900 1.12635 -0.90430 -3.12648 -0.96339 -2.99404 1.06696 1.06088 3.14056 -1.06312 3.02828 -1.17522 0.90428 -0.90577 1.17391 -3.02977 -1.05964 1.06318 -3.13934 -3.02817 -0.90534 1.17532 0.90596 3.02879 -1.17374 -1.06353 1.05946 3.13906 0.90458 3.02757 -1.17602 -3.02947 -0.90648 1.17312 2.69983 -1.53571 0.49375 -0.45778 1.58986 -2.66386 0.04242 -3.11567 -2.69984 1.53569 -0.49376 0.45777 -1.58988 2.66385 -0.04240 3.11569 2.93899 -1.55557 0.44062 -2.93901 1.55567 -0.44064 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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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2.08525 2.07971 2.11823 2.07050 2.10634 2.10634 2.08525 2.11822 2.07971 2.11551 2.16760 2.00008 2.09424 2.09362 2.09366 1.81622 1.81430 1.81374 1.99604 1.99586 1.99602 2.04025 2.14843 2.09440 2.04024 2.14843 2.09440 1.94005 1.87553 1.95703 1.87550 1.95703 1.85274 1.67076 1.99248 1.99246 1.79827 1.79805 2.11970 2.01386 2.01386 1.95143 1.91203 1.95139 1.87751 1.89115 1.87738 1.95134 1.95165 1.91217 1.89015 1.87750 1.87811 1.95157 1.95127 1.91222 1.89035 1.87807 1.87743 3.16042 3.14305 -0.00277 3.13795 3.13919 -0.00327 0.01424 -3.06532 -3.12770 0.07594 -0.00854 3.13561 3.13394 -0.00509 0.00856 -3.13392 -3.13559 0.00512 0.00273 -3.13926 -3.13800 0.00320 -0.01421 3.06534 3.12774 -0.07590 1.53922 -2.87538 -0.32911 -1.54035 0.32823 2.87450 -3.05910 1.19342 -1.02874 1.12660 -0.90407 -3.12622 -0.96314 -2.99382 1.06722 1.06087 3.14056 -1.06313 3.02827 -1.17523 0.90427 -0.90578 1.17390 -3.02978 -1.05962 1.06320 -3.13932 -3.02816 -0.90534 1.17532 0.90597 3.02879 -1.17374 -1.06355 1.05943 3.13903 0.90457 3.02756 -1.17603 -3.02948 -0.90649 1.17311 2.69979 -1.53578 0.49369 -0.45783 1.58979 -2.66393 0.04243 -3.11566 -2.69980 1.53576 -0.49370 0.45781 -1.58981 2.66391 -0.04241 3.11568 2.93903 -1.55552 0.44065 -2.93905 1.55562 -0.44066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000836 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.378833e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3819 1.3526 1.0909 1.3959 1.0903 1.3959 1.0914 1.3819 1.0903 1.3526 1.0909 1.5362 2.548 2.6883 1.5081 1.508 1.508 1.5106 1.1039 1.2721 1.5106 1.1039 1.2721 1.111 1.1011 1.4659 1.4659 1.1 1.1082 1.1001 1.1001 1.1 1.1082 1.1 1.1002 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 11 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 121.2097 124.1933 114.5971 119.4761 119.1585 121.3654 118.6309 120.6844 120.6846 119.4761 121.3652 119.1587 121.2096 124.1943 114.596 119.9909 119.9557 119.9579 104.0609 103.9525 103.9202 114.3644 114.3543 114.3639 116.8975 123.0961 120.0 116.8971 123.0962 120.0003 111.1569 107.4603 112.1288 107.459 112.1288 106.1539 95.7276 114.1599 114.1589 103.0338 103.0213 121.4508 115.3855 115.3854 111.8087 109.5514 111.8066 107.5735 108.3548 107.5662 111.8033 111.821 109.5596 108.2976 107.5728 107.6078 111.8169 111.7996 109.5623 108.3092 107.6056 107.5686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 12 11 19 18 -1 181.0818 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 23 23 2 2 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 24 24 24 28 28 28 32 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 15 15 15 15 15 15 20 20 15 15 15 15 15 15 21 21 20 20 20 21 21 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 20 21 11 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 14 18 22 14 18 22 19 19 13 18 22 13 18 22 19 19 13 13 13 14 14 -0.1588 179.7915 179.8627 -0.187 0.8158 -175.6303 -179.2037 4.3502 -0.4895 179.6574 179.5614 -0.2918 0.4906 -179.5601 -179.6562 0.2931 0.1564 -179.8661 -179.794 0.1835 -0.8146 175.6314 179.2059 -4.3481 88.1932 -164.7446 -18.8546 -88.254 18.8082 164.6981 -175.2877 68.3647 -58.9572 64.5352 -51.8124 -179.1343 -55.1983 -171.5458 61.1322 60.7839 179.9409 -60.9125 173.5078 -67.3352 51.8114 -51.8969 67.2601 -173.5933 -60.7128 60.916 -179.871 -173.5012 -51.8724 67.3406 51.9079 173.5367 -67.2503 -60.9358 60.7023 179.8547 51.8287 173.4668 -67.3808 -173.5757 -51.9376 67.2148 154.6891 -87.9899 28.2897 -26.2288 91.0922 -152.6281 2.4305 -178.5147 -154.6896 87.9886 -28.2903 26.2281 -91.0937 152.6275 -2.4294 178.5157 168.3916 -89.1275 25.2459 -168.3926 89.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0245523562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.86396999999994 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0.4427983 0.2685160 0.1978466 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= 354 354 354 354 354 MxSgAt= 35 MxSgA2= 35. 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= 354 353 354 354 354 MxSgAt= 35 MxSgA2= 35. 1 0.7850 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10557 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 1.77D-01 1.14D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 1.34D-02 3.65D-02. 102 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 7.87D-04 5.39D-03. 102 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 1.51D-05 7.77D-04. 102 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 1.87D-07 7.71D-05. 102 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 2.06D-09 4.99D-06. 102 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 2.29D-11 5.68D-07. 69 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 2.16D-13 4.17D-08. 23 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 1.93D-15 3.93D-09. 1 vectors produced by pass 9 Test12= 3.80D-14 1.00D-09 XBig12= 2.48D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 807 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 259.287 -5.969 249.701 0.051 0.012 200.393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H H I C C C C H H H B N N H H C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 14 14 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01007 -0.00763 0.01062 -0.00763 0.01007 -0.01623 -0.00085 0.00038 0.00038 -0.00078 0.00030 0.28108 0.01757 0.01755 -0.00754 -0.00142 -0.00142 0.00610 0.08581 -0.01296 -0.01298 0.00127 -0.00078 -0.02386 0.00247 0.01354 0.00247 -0.02392 0.00244 0.00246 0.01345 -0.02396 0.00245 0.00243 0.01341 11.31596 -8.57945 11.94171 -8.57817 11.32059 -5.24550 -3.79328 1.68914 1.68880 -3.49000 0.27410 315.98629 19.75563 19.72578 -8.47783 -6.35260 -6.34217 27.26647 123.08046 -4.18794 -4.19319 5.68627 -3.48807 -26.82035 11.04154 60.53571 11.02183 -26.88737 10.88552 11.00078 60.12445 -26.93666 10.94652 10.87742 59.96114 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1.40119911e+00 -9.89309103e-01 -1.42369891e-03 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 33 34 35 6 6 6 6 6 7 1 1 1 1 53 6 6 6 6 1 1 1 5 7 7 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000014464 0.000030281 0.000029184 0.000011748 -0.000026121 0.000008563 0.000005616 -0.000001980 -0.000033845 -0.000017956 0.000031566 0.000016569 0.000017127 -0.000028669 0.000028222 -0.000005013 -0.000002273 -0.000043943 -0.000000101 0.000000685 0.000005099 -0.000000802 0.000003792 -0.000001197 0.000003041 -0.000003734 -0.000002518 -0.000001044 0.000002076 -0.000000926 0.017403652 0.006568506 0.000007929 -0.017410732 -0.006565612 -0.000013094 0.000003509 -0.000010386 0.000009261 -0.000012731 0.000023369 0.000016336 0.000005259 -0.000004184 -0.000026962 -0.000003002 0.000001969 -0.000001003 0.000001921 -0.000001028 -0.000001210 -0.000001661 0.000002651 0.000005230 0.000014118 0.000006943 -0.000001007 -0.000002029 0.000004853 0.000001039 0.000003430 -0.000020727 0.000000250 -0.000002133 0.000001336 0.000001626 0.000001695 -0.000002316 -0.000005856 -0.000001448 -0.000009583 0.000003404 0.000002897 0.000000962 -0.000005268 -0.000002622 0.000000075 -0.000001570 -0.000000966 -0.000005318 -0.000000701 0.000000273 -0.000010484 0.000007572 -0.000000732 0.000005253 -0.000001347 0.000001138 0.000001137 -0.000002300 -0.000000739 -0.000000351 -0.000002695 0.000004583 0.000004612 0.000006077 0.000000074 0.000001046 -0.000001997 0.000000391 0.000001816 -0.000000028 -0.000002300 -0.000000164 0.000001107 0.017410732 0.002567723 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8058 0.8159 0.8184 0.8197 0.8200 0.8200 0.8200 open 1 1 1 -954.323134055123 -954.323137541898 -0.000003486775 -954.323137724360 -0.000000182462 -954.323137726601 -0.000000002241 -954.323137728805 -0.000000002205 -954.323137728857 -0.000000000052 -954.323137728894 -0.000000000036 -954.323137728906 -0.000000000012 -954.323137728899 0.000000000006 -954.323137728908 -0.000000000009 -954.323137728927 -0.000000000019 -954.323137729 11 0.8200 7.626655313852e+02 -4.932368551770e+03 1.825587480098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145461240 LenY= 3145332635 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. 0.8200 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H H I C C C C H H H B N N H H C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 14 14 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.02235 -0.01728 0.02527 -0.01727 0.02235 -0.03072 -0.00205 0.00082 0.00082 -0.00176 0.00024 0.21857 0.02849 0.02847 -0.01191 -0.00216 -0.00216 0.00979 0.07161 -0.02452 -0.02453 0.00227 -0.00176 -0.01851 0.00195 0.01078 0.00194 -0.01856 0.00191 0.00192 0.01067 -0.01859 0.00191 0.00191 0.01064 25.12714 -19.42322 28.40584 -19.41893 25.12552 -9.92454 -9.16444 3.65309 3.65211 -7.86678 0.21963 245.71991 32.03292 32.00866 -13.39281 -9.67646 -9.66850 43.77156 102.70789 -7.92318 -7.92453 10.15506 -7.86728 -20.81398 8.70210 48.16446 8.66959 -20.86973 8.53633 8.59942 47.68284 -20.89640 8.55516 8.52852 47.56366 8.96599 -6.93069 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-11.2510 0.2753 -0.1100 -4493.9019 -2317.3295 -781.9461 -93.0349 -0.1246 -95.1199 -0.5595 1.0165 0.2658 -1076.6094 -865.4122 -527.8529 0.5682 -0.8038 -52.0720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -954.3231377 0.819995 0. 0.752267 8.111E-9 6.157E-7 -0.059254,6.6188051,-6.5595511,-8.2244223,0.0291627,-0.0285697 C01 [X(C12H18B1I1N3)] 0.8883651 -0.8821096 0.0010765 -0.000000882 0.000000524 0.000001039 -0.000000005 -0.000000766 0.000000120 -0.000000436 0.000000384 0.000000117 0.000000086 -0.000000900 -0.000000205 -0.000000686 0.000000460 -0.000000882 -0.000000262 0.000000229 0.000000067 -0.000000285 -0.000000328 0.000000036 -0.000000145 -0.000000240 0.000000073 -0.000000272 -0.000000303 0.000000047 -0.000000099 -0.000000241 -0.000000034 0.000002011 -0.000000037 0.000000061 -0.000000664 0.000001126 -0.000000320 0.000000092 0.000000630 0.000000080 0.000000217 0.000000502 0.000000080 0.000000545 -0.000000012 0.000000146 0.000000326 -0.000000109 0.000000048 0.000000373 -0.000000064 0.000000170 0.000000055 -0.000000519 0.000000049 0.000002068 -0.000004255 0.000000385 -0.000000991 0.000000735 -0.000000170 -0.000000423 0.000000473 0.000000253 0.000000264 -0.000000055 0.000000115 0.000000058 -0.000000255 0.000000061 -0.000000576 0.000000062 -0.000000108 0.000000172 0.000000317 -0.000000027 -0.000000110 0.000000542 -0.000000179 0.000000106 0.000000282 -0.000000109 0.000000080 0.000000258 -0.000000237 -0.000000168 0.000000138 -0.000000081 -0.000000122 0.000000204 -0.000000083 -0.000000143 0.000000268 -0.000000171 0.000000050 0.000000261 0.000000026 -0.000000056 0.000000252 -0.000000058 -0.000000096 0.000000172 -0.000000156 -0.000000081 0.000000265 -0.000000155 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12;11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3);/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;4.3;/rA:35nC3C3C3C3C3NHHHHI0C3C3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.5145,-1.0005,-1.1684;3.0411,-2.2778,-1.1946;3.3082,-2.9354,.0074;3.0421,-2.2718,1.2064;2.5155,-.9946,1.1743;2.2496,-.3754,.0015;3.7189,-3.9466,.0098;3.2385,-2.7515,-2.1566;3.2404,-2.7406,2.1706;2.2806,-.4058,2.0621;-.9471,.0638,.0003;-3.3172,-.8716,-.0008;1.3156,2.942,1.2399;1.3154,2.9362,-1.2523;.7967,3.6174,-.0078;1.3754,3.5588,2.1535;1.3752,3.5486,-2.1688;-.3095,3.5136,-.0075;1.5718,1.0032,-.0017;1.6592,1.7177,1.2753;1.659,1.7117,-1.2821;1.003,4.6989,-.0103;2.2789,-.4161,-2.0589;-4.1931,.3499,-.1236;-3.9971,.9013,-1.0551;-5.2579,.0432,-.1341;-4.0544,1.039,.7225;-3.4271,-1.5853,1.3231;-2.691,-2.398,1.4115;-3.2866,-.8984,2.1708;-4.4353,-2.035,1.4196;-3.3474,-1.7819,-1.2026;-3.1515,-1.2335,-2.1359;-2.6108,-2.5947,-1.1181;-4.3496,-2.2466,-1.291; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 99 C1[X(C12H18BIN3)] 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 0 0 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12;11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3);/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;4.3;/rA:35nC3C3C3C3C3NHHHHI0C3C3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.5145,-1.0005,-1.1684;3.0411,-2.2778,-1.1946;3.3082,-2.9354,.0074;3.0421,-2.2718,1.2064;2.5155,-.9946,1.1743;2.2496,-.3754,.0015;3.7189,-3.9466,.0098;3.2385,-2.7515,-2.1566;3.2404,-2.7406,2.1706;2.2806,-.4058,2.0621;-.9471,.0638,.0003;-3.3172,-.8716,-.0008;1.3156,2.942,1.2399;1.3154,2.9362,-1.2523;.7967,3.6174,-.0078;1.3754,3.5588,2.1535;1.3752,3.5486,-2.1688;-.3095,3.5136,-.0075;1.5718,1.0032,-.0017;1.6592,1.7177,1.2753;1.659,1.7117,-1.2821;1.003,4.6989,-.0103;2.2789,-.4161,-2.0589;-4.1931,.3499,-.1236;-3.9971,.9013,-1.0551;-5.2579,.0432,-.1341;-4.0544,1.039,.7225;-3.4271,-1.5853,1.3231;-2.691,-2.398,1.4115;-3.2866,-.8984,2.1708;-4.4353,-2.035,1.4196;-3.3474,-1.7819,-1.2026;-3.1515,-1.2335,-2.1359;-2.6108,-2.5947,-1.1181;-4.3496,-2.2466,-1.291; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 14 14 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_tBuI_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 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3819 1.3526 1.0909 1.3959 1.0903 1.3959 1.0914 1.3819 1.0903 1.3526 1.0909 1.5362 2.548 2.6883 1.5081 1.508 1.508 1.5106 1.1039 1.2721 1.5106 1.1039 1.2721 1.111 1.1011 1.4659 1.4659 1.1 1.1082 1.1001 1.1001 1.1 1.1082 1.1 1.1002 1.1082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 11 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 121.2097 124.1933 114.5971 119.4761 119.1585 121.3654 118.6309 120.6844 120.6846 119.4761 121.3652 119.1587 121.2096 124.1943 114.596 119.9909 119.9557 119.9579 104.0609 103.9525 103.9202 114.3644 114.3543 114.3639 116.8975 123.0961 120.0 116.8971 123.0962 120.0003 111.1569 107.4603 112.1288 107.459 112.1288 106.1539 95.7276 114.1599 114.1589 103.0338 103.0213 121.4508 115.3855 115.3854 111.8087 109.5514 111.8066 107.5735 108.3548 107.5662 111.8033 111.821 109.5596 108.2976 107.5728 107.6078 111.8169 111.7996 109.5623 108.3092 107.6056 107.5686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 12 12 11 11 19 19 18 18 -1 -2 181.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0823 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 23 23 2 2 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 24 24 24 28 28 28 32 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 15 15 15 15 15 15 20 20 15 15 15 15 15 15 21 21 20 20 20 21 21 21 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 20 21 11 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 14 18 22 14 18 22 19 19 13 18 22 13 18 22 19 19 13 13 13 14 14 14 -0.1588 179.7915 179.8627 -0.187 0.8158 -175.6303 -179.2037 4.3502 -0.4895 179.6574 179.5614 -0.2918 0.4906 -179.5601 -179.6562 0.2931 0.1564 -179.8661 -179.794 0.1835 -0.8146 175.6314 179.2059 -4.3481 88.1932 -164.7446 -18.8546 -88.254 18.8082 164.6981 -175.2877 68.3647 -58.9572 64.5352 -51.8124 -179.1343 -55.1983 -171.5458 61.1322 60.7839 179.9409 -60.9125 173.5078 -67.3352 51.8114 -51.8969 67.2601 -173.5933 -60.7128 60.916 -179.871 -173.5012 -51.8724 67.3406 51.9079 173.5367 -67.2503 -60.9358 60.7023 179.8547 51.8287 173.4668 -67.3808 -173.5757 -51.9376 67.2148 154.6891 -87.9899 28.2897 -26.2288 91.0922 -152.6281 2.4305 -178.5147 -154.6896 87.9886 -28.2903 26.2281 -91.0937 152.6275 -2.4294 178.5157 168.3916 -89.1275 25.2459 -168.3926 89.1333 -25.2466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05388 0.00009 0.00251 0.00324 0.00326 0.00342 0.00596 0.01287 0.01395 0.01525 0.01614 0.01651 0.01691 0.01807 0.02073 0.02291 0.02438 0.02454 0.02485 0.02719 0.02951 0.03016 0.03072 0.03664 0.03834 0.03955 0.04166 0.04244 0.04282 0.04284 0.04361 0.04436 0.04549 0.04554 0.05262 0.05425 0.07078 0.07325 0.09327 0.09586 0.09625 0.10234 0.10771 0.11320 0.11970 0.11973 0.12009 0.12345 0.12396 0.12702 0.12943 0.13189 0.13796 0.14014 0.14062 0.14073 0.14580 0.16043 0.16055 0.17402 0.17922 0.20142 0.20415 0.22005 0.23751 0.24011 0.25087 0.27033 0.30544 0.30582 0.30633 0.31957 0.32027 0.32224 0.32697 0.32698 0.33364 0.33450 0.33789 0.33833 0.34231 0.34419 0.34592 0.34607 0.34653 0.34670 0.34810 0.36751 0.36980 0.37079 0.37244 0.37357 0.44643 0.45042 0.49335 0.50869 0.54860 0.64271 0.76240 R13 R14 R12 D86 D83 1 -0.74426 0.51607 -0.15006 -0.11829 0.11828 D26 D30 D88 D85 D29 Angle between quadratic step and forces= 70.94 degrees. 1 2 0.00007133 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.61142 2.55611 2.06142 2.63793 2.06040 2.63794 2.06238 2.61142 2.06040 2.55612 2.06142 2.90297 4.81510 5.08023 2.84982 2.84969 2.84971 2.85467 2.08605 2.40396 2.85467 2.08605 2.40395 2.09953 2.08073 2.77022 2.77024 2.07879 2.09411 2.07881 2.07896 2.07872 2.09414 2.07874 2.07899 2.09413 2.11551 2.16758 2.00010 2.08525 2.07971 2.11823 2.07050 2.10634 2.10634 2.08525 2.11822 2.07971 2.11551 2.16760 2.00008 2.09424 2.09362 2.09366 1.81620 1.81431 1.81375 1.99604 1.99586 1.99603 2.04025 2.14843 2.09440 2.04024 2.14843 2.09440 1.94005 1.87554 1.95702 1.87551 1.95702 1.85273 1.67076 1.99247 1.99245 1.79828 1.79806 2.11972 2.01386 2.01386 1.95143 1.91203 1.95139 1.87751 1.89115 1.87738 1.95134 1.95165 1.91218 1.89015 1.87750 1.87811 1.95157 1.95127 1.91222 1.89035 1.87807 1.87743 3.16047 3.14303 -0.00277 3.13795 3.13920 -0.00326 0.01424 -3.06533 -3.12770 0.07592 -0.00854 3.13561 3.13394 -0.00509 0.00856 -3.13391 -3.13559 0.00512 0.00273 -3.13926 -3.13800 0.00320 -0.01422 3.06535 3.12773 -0.07589 1.53926 -2.87533 -0.32907 -1.54032 0.32826 2.87452 -3.05935 1.19319 -1.02900 1.12635 -0.90430 -3.12648 -0.96339 -2.99404 1.06696 1.06088 3.14056 -1.06312 3.02828 -1.17522 0.90428 -0.90577 1.17391 -3.02977 -1.05964 1.06318 -3.13934 -3.02817 -0.90534 1.17532 0.90596 3.02879 -1.17374 -1.06353 1.05946 3.13906 0.90458 3.02757 -1.17602 -3.02947 -0.90648 1.17312 2.69983 -1.53571 0.49375 -0.45778 1.58986 -2.66386 0.04242 -3.11567 -2.69984 1.53569 -0.49376 0.45777 -1.58988 2.66385 -0.04240 3.11569 2.93899 -1.55557 0.44062 -2.93901 1.55567 -0.44064 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00004 0.00003 0.00001 -0.00004 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00005 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00004 0.00004 0.00003 0.00005 0.00004 -0.00001 -0.00000 0.00004 0.00003 0.00001 -0.00004 -0.00003 -0.00001 2.61142 2.55611 2.06142 2.63793 2.06040 2.63794 2.06238 2.61142 2.06040 2.55612 2.06142 2.90296 4.81510 5.08023 2.84982 2.84969 2.84971 2.85467 2.08605 2.40396 2.85467 2.08605 2.40395 2.09953 2.08073 2.77022 2.77024 2.07879 2.09411 2.07881 2.07896 2.07872 2.09414 2.07874 2.07899 2.09413 2.11551 2.16758 2.00010 2.08525 2.07971 2.11823 2.07050 2.10634 2.10634 2.08525 2.11822 2.07971 2.11551 2.16760 2.00008 2.09424 2.09362 2.09366 1.81621 1.81431 1.81374 1.99604 1.99586 1.99602 2.04025 2.14843 2.09440 2.04024 2.14843 2.09440 1.94005 1.87553 1.95702 1.87551 1.95702 1.85274 1.67076 1.99248 1.99246 1.79827 1.79805 2.11971 2.01386 2.01386 1.95143 1.91203 1.95139 1.87751 1.89115 1.87738 1.95134 1.95165 1.91218 1.89015 1.87750 1.87811 1.95157 1.95127 1.91222 1.89035 1.87807 1.87743 3.16044 3.14304 -0.00277 3.13795 3.13920 -0.00326 0.01424 -3.06532 -3.12770 0.07593 -0.00854 3.13561 3.13394 -0.00509 0.00856 -3.13391 -3.13559 0.00512 0.00273 -3.13926 -3.13800 0.00320 -0.01422 3.06534 3.12774 -0.07589 1.53923 -2.87537 -0.32909 -1.54034 0.32824 2.87452 -3.05941 1.19311 -1.02905 1.12629 -0.90437 -3.12653 -0.96345 -2.99412 1.06691 1.06087 3.14056 -1.06313 3.02828 -1.17523 0.90427 -0.90578 1.17391 -3.02978 -1.05963 1.06319 -3.13933 -3.02817 -0.90534 1.17532 0.90596 3.02879 -1.17374 -1.06355 1.05944 3.13904 0.90457 3.02756 -1.17602 -3.02947 -0.90649 1.17311 2.69981 -1.53576 0.49371 -0.45781 1.58981 -2.66390 0.04243 -3.11566 -2.69982 1.53573 -0.49372 0.45780 -1.58984 2.66389 -0.04241 3.11568 2.93903 -1.55554 0.44064 -2.93905 1.55564 -0.44065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000321 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.857064e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 19 19 24 24 24 28 28 28 32 32 32 2 6 23 3 8 4 7 5 9 6 10 19 12 19 24 28 32 15 16 20 15 17 21 18 22 20 21 25 26 27 29 30 31 33 34 35 1.3819 1.3526 1.0909 1.3959 1.0903 1.3959 1.0914 1.3819 1.0903 1.3526 1.0909 1.5362 2.548 2.6883 1.5081 1.508 1.508 1.5106 1.1039 1.2721 1.5106 1.1039 1.2721 1.111 1.1011 1.4659 1.4659 1.1 1.1082 1.1001 1.1001 1.1 1.1082 1.1 1.1002 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 11 11 11 24 24 28 15 15 16 15 15 17 13 13 13 14 14 18 6 6 6 11 11 20 13 14 12 12 12 25 25 26 12 12 12 29 29 30 12 12 12 33 33 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 21 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 6 23 23 3 8 8 4 7 7 5 9 9 6 10 10 5 19 19 24 28 32 28 32 32 16 20 20 17 21 21 14 18 22 18 22 22 11 20 21 20 21 21 19 19 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 121.2097 124.1933 114.5971 119.4761 119.1585 121.3654 118.6309 120.6844 120.6846 119.4761 121.3652 119.1587 121.2096 124.1943 114.596 119.9909 119.9557 119.9579 104.0609 103.9525 103.9202 114.3644 114.3543 114.3639 116.8975 123.0961 120.0 116.8971 123.0962 120.0003 111.1569 107.4603 112.1288 107.459 112.1288 106.1539 95.7276 114.1599 114.1589 103.0338 103.0213 121.4508 115.3855 115.3854 111.8087 109.5514 111.8066 107.5735 108.3548 107.5662 111.8033 111.821 109.5596 108.2976 107.5728 107.6078 111.8169 111.7996 109.5623 108.3092 107.6056 107.5686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 12 11 19 18 -1 181.0818 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 23 23 2 2 23 23 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 1 1 1 5 5 5 24 24 24 28 28 28 32 32 32 11 11 11 28 28 28 32 32 32 11 11 11 24 24 24 32 32 32 11 11 11 24 24 24 28 28 28 16 16 16 20 20 20 15 16 17 17 17 21 21 21 15 17 6 11 21 6 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 15 15 15 15 15 15 20 20 15 15 15 15 15 15 21 21 20 20 20 21 21 3 8 3 8 5 19 5 19 4 7 4 7 5 9 5 9 6 10 6 10 1 19 1 19 11 20 21 11 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 14 18 22 14 18 22 19 19 13 18 22 13 18 22 19 19 13 13 13 14 14 -0.1588 179.7915 179.8627 -0.187 0.8158 -175.6303 -179.2037 4.3502 -0.4895 179.6574 179.5614 -0.2918 0.4906 -179.5601 -179.6562 0.2931 0.1564 -179.8661 -179.794 0.1835 -0.8146 175.6314 179.2059 -4.3481 88.1932 -164.7446 -18.8546 -88.254 18.8082 164.6981 -175.2877 68.3647 -58.9572 64.5352 -51.8124 -179.1343 -55.1983 -171.5458 61.1322 60.7839 179.9409 -60.9125 173.5078 -67.3352 51.8114 -51.8969 67.2601 -173.5933 -60.7128 60.916 -179.871 -173.5012 -51.8724 67.3406 51.9079 173.5367 -67.2503 -60.9358 60.7023 179.8547 51.8287 173.4668 -67.3808 -173.5757 -51.9376 67.2148 154.6891 -87.9899 28.2897 -26.2288 91.0922 -152.6281 2.4305 -178.5147 -154.6896 87.9886 -28.2903 26.2281 -91.0937 152.6275 -2.4294 178.5157 168.3916 -89.1275 25.2459 -168.3926 89.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 358 A 340 A 340 593 358 71 70 1389.8170555708 35 35 35 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 -0.0246530134 0.000000 1.381906 0.000000 2.399312 1.395930 0.000000 2.744904 2.400977 1.395937 0.000000 2.342731 2.744906 2.399314 1.381902 0.000000 1.352637 2.382528 2.770302 2.382526 1.352639 0.000000 3.393856 2.166696 1.091363 2.166704 3.393859 3.861649 0.000000 2.136981 1.090319 2.172972 3.402702 3.834608 3.358746 2.520383 0.000000 3.834607 3.402700 2.172977 1.090319 2.136980 3.358746 2.520390 4.327229 0.000000 3.293087 3.832560 3.417057 2.189523 1.090858 2.061041 4.337886 4.921059 2.526696 0.000000 3.805371 4.776615 5.205998 4.777359 3.806268 3.226664 6.152548 5.486050 5.487231 3.858657 0.000000 5.948849 6.620465 6.939435 6.622628 5.951178 5.588872 7.678701 7.152556 7.156182 5.983977 2.548040 0.000000 4.772898 6.012565 6.327230 5.492386 4.115965 3.662115 7.398760 6.902866 6.071542 3.579870 3.865306 6.127467 0.000000 4.116049 5.492454 6.327222 6.012489 4.772812 3.662109 7.398753 6.071654 6.902753 4.804786 3.865089 6.125935 2.492235 0.000000 5.061819 6.418634 7.017592 6.418602 5.061786 4.248849 8.108770 7.151325 7.151279 4.761547 3.958386 6.088922 1.510626 1.510628 0.000000 5.754911 6.931795 7.107429 6.137643 4.794972 4.568652 8.149671 7.865542 6.569681 4.067656 4.716474 6.803658 1.103890 3.462763 2.238160 0.000000 4.795102 6.137753 7.107425 6.931689 5.754794 4.568649 8.149668 6.569867 7.865378 5.861570 4.716163 6.801259 3.462763 1.103891 2.238159 4.322286 0.000000 5.449736 6.795332 7.394470 6.795463 5.449896 4.655451 8.478360 7.513871 7.514091 5.133611 3.508323 5.317602 2.126855 2.126841 1.111022 2.740555 2.740528 0.000000 2.502922 3.787743 4.304411 3.787761 2.502951 1.536187 5.395397 4.638865 4.638895 2.597490 2.688343 5.236149 2.316507 2.316512 2.726636 3.348758 3.348767 3.137113 0.000000 3.753927 4.896375 5.096900 4.222984 2.846066 2.520359 6.158562 5.852003 4.814391 2.348305 3.339719 5.753037 1.272121 2.827019 2.449276 2.059405 3.910902 2.957475 1.465935 0.000000 2.846145 4.223043 5.096896 4.896316 3.753858 2.520355 6.158558 4.814484 5.851918 4.006715 3.339475 5.751377 2.827016 1.272115 2.449274 3.910897 2.059403 2.957466 1.465948 2.557440 0.000000 6.009056 7.364196 7.974803 7.364087 6.008934 5.225185 9.062056 8.069207 8.069032 5.655599 5.028678 7.049460 2.178867 2.178868 1.101074 2.474006 2.474003 1.768455 3.739245 3.312288 3.312283 0.000000 1.090855 2.189514 3.417045 3.832556 3.293093 2.061050 4.337871 2.526679 4.921056 4.121034 3.857141 5.979944 4.804948 3.580062 4.761628 5.861786 4.067940 5.133339 2.597460 4.006843 2.348495 5.655842 0.000000 6.921452 7.770767 8.190225 7.809650 6.964005 6.484563 9.004257 8.305408 8.370897 6.874388 3.260964 1.508058 6.238901 6.189243 5.965543 6.818390 6.739436 5.010521 5.803055 6.170660 6.119142 6.776880 6.798411 0.000000 6.784570 7.724134 8.319676 8.045743 7.139950 6.462779 9.174547 8.179845 8.720713 7.129898 3.334406 2.171858 6.136508 5.692370 5.608456 6.798655 6.091813 4.639057 5.668587 6.171825 5.718431 6.365129 6.490859 1.100049 0.000000 7.910050 8.682425 9.070286 8.720458 7.950751 7.520353 9.824526 9.170022 9.234856 7.864717 4.312974 2.149596 7.314499 7.268341 7.031990 7.848140 7.773403 6.045426 6.898099 7.255098 7.207351 7.803206 7.792232 1.108155 1.781638 0.000000 7.133363 8.063614 8.397307 7.845750 6.892218 6.500769 9.262142 8.708783 8.342443 6.634289 3.335864 2.171840 5.720626 6.027789 5.542031 6.154626 6.643632 4.547643 5.672685 5.780205 6.092127 6.285615 7.068514 1.100059 1.783920 1.781563 0.000000 6.469307 6.975341 6.994144 6.506588 5.973717 5.952729 7.639733 7.609105 6.819743 5.874939 3.258757 1.507992 6.557152 7.040446 6.832189 7.086233 7.849319 6.122815 5.783075 6.064809 6.597397 7.803498 6.735205 2.534684 3.487662 2.850794 2.764216 0.000000 5.975436 6.297793 6.184672 5.738148 5.397513 5.521615 6.741581 6.929268 5.989585 5.395252 3.330616 2.171799 6.678198 7.183394 7.096697 7.250501 8.044546 6.529402 5.633524 5.990129 6.562611 8.126119 6.377382 3.487705 4.321537 3.864892 3.761217 1.100136 0.000000 6.694275 7.298485 7.233323 6.547455 5.887839 5.968979 7.939650 8.045934 6.782031 5.590026 3.333181 2.171922 6.065958 6.899328 6.466200 6.449919 7.767901 5.751047 5.651530 5.666277 6.572246 7.381610 7.006970 2.764831 3.761672 3.175672 2.537798 1.100010 1.783308 0.000000 7.487810 7.923926 7.922531 7.484194 7.032490 7.032263 8.493062 8.496436 7.744579 6.940475 4.311236 2.149654 7.607609 8.057462 7.833274 8.098968 8.821268 7.060201 6.880089 7.158635 7.647066 8.772986 7.733090 2.850953 3.864963 2.722018 3.174978 1.108170 1.781712 1.782009 0.000000 5.913870 6.407721 6.862385 6.846152 6.375228 5.895317 7.489229 6.724923 7.463092 6.650317 3.258117 1.508001 7.072853 6.633642 6.910390 7.879824 7.186861 6.220970 5.779084 6.591947 6.105439 7.896131 5.852677 2.534547 2.764652 2.850015 3.487629 2.534628 2.764800 3.487704 2.850172 0.000000 5.752668 6.350118 7.015515 7.114015 6.567241 5.871623 7.691949 6.567812 7.853232 6.914852 3.332507 2.171887 6.984664 6.174164 6.606643 7.864935 6.584862 5.928116 5.645065 6.594570 5.704757 7.547933 5.492042 2.764279 2.537808 3.173980 3.761658 3.487709 3.761882 4.321764 3.864162 1.100021 0.000000 5.367730 5.661254 6.034707 6.120727 5.839046 5.459136 6.569995 5.942834 6.713730 6.231433 3.329599 2.171774 7.185537 6.784071 7.171691 8.028595 7.398094 6.621269 5.628962 6.523656 6.066566 8.214815 5.435061 3.487568 3.761308 3.864417 4.321526 2.764957 2.538532 3.761786 3.175232 1.100153 1.783461 0.000000 6.977326 7.391329 7.797564 7.802238 7.400978 6.980032 8.347578 7.653946 8.356742 7.654478 4.310726 2.149693 8.088351 7.678214 7.906749 8.851127 8.193142 7.151942 6.876486 7.642447 7.195246 8.861731 6.919277 2.851149 3.176305 2.721513 3.864812 2.849925 3.174506 3.864140 2.720219 1.108164 1.781988 1.781674 0.000000 C12H18BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12;11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3);/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;4.3;/rA:35nC3C3C3C3C3NHHHHI0C3C3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.4517,-1.1221,-1.1717;2.9204,-2.4218,-1.2008;3.1584,-3.0932,-.0003;2.923,-2.4207,1.2002;2.4542,-1.1211,1.171;2.2157,-.4882,-.0004;3.5233,-4.1217,-.0002;3.0959,-2.9018,-2.1639;3.1005,-2.8999,2.1633;2.2464,-.5242,2.0601;-.958,.094,.0012;-3.3677,-.734,-.0003;1.4322,2.8653,1.2453;1.4306,2.8645,-1.247;.9436,3.5658,-.0007;1.5202,3.4768,2.1601;1.5173,3.4756,-2.1622;-.1662,3.5118,0;1.6005,.9195,-.0004;1.7205,1.6267,1.278;1.7188,1.6259,-1.2794;1.1982,4.637,-.0012;2.2421,-.526,-2.0609;-4.1879,.5258,-.1202;-3.9679,1.0698,-1.0507;-5.2654,.2672,-.1306;-4.018,1.2063,.7273;-3.5088,-1.4447,1.3221;-2.8099,-2.2899,1.4084;-3.3372,-.7666,2.1711;-4.5362,-1.849,1.4183;-3.4394,-1.6396,-1.204;-3.2195,-1.0986,-2.1363;-2.7399,-2.4847,-1.1216;-4.4614,-2.0586,-1.2928; 0.4427983 0.2685160 0.1978466 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= 354 353 353 354 354 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -954.323137728912 -954.323137729 1 0.8200 7.626655319142e+02 -4.932368550122e+03 1.825587477921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145461240 LenY= 3145332635 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. 0.8200 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10550 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 5.02D+02 1.68D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 4.99D+01 1.12D+00. 105 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 2.19D+00 4.23D-01. 105 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 2.98D-02 2.87D-02. 105 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 4.78D-04 2.64D-03. 105 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 6.59D-06 3.11D-04. 105 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 6.53D-08 3.21D-05. 75 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 5.77D-10 2.99D-06. 26 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 4.01D-12 2.04D-07. 3 vectors produced by pass 9 Test12= 3.80D-14 1.00D-09 XBig12= 2.92D-14 1.83D-08. 2 vectors produced by pass 10 Test12= 3.80D-14 1.00D-09 XBig12= 2.72D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 841 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.850 -31.731 274.955 0.021 0.016 163.193 310.279 -14.502 274.961 0.050 0.014 200.250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H H I C C C C H H H B N N H H C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 14 14 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.02235 -0.01728 0.02527 -0.01727 0.02235 -0.03072 -0.00205 0.00082 0.00082 -0.00176 0.00024 0.21857 0.02849 0.02847 -0.01191 -0.00216 -0.00216 0.00979 0.07161 -0.02452 -0.02453 0.00227 -0.00176 -0.01851 0.00195 0.01078 0.00194 -0.01856 0.00191 0.00192 0.01067 -0.01859 0.00191 0.00191 0.01064 25.12707 -19.42314 28.40577 -19.41885 25.12545 -9.92452 -9.16441 3.65307 3.65208 -7.86676 0.21963 245.71997 32.03290 32.00863 -13.39280 -9.67646 -9.66849 43.77154 102.70786 -7.92317 -7.92453 10.15506 -7.86726 -20.81398 8.70209 48.16447 8.66959 -20.86975 8.53634 8.59943 47.68286 -20.89642 8.55516 8.52853 47.56367 8.96596 -6.93066 10.13588 -6.92913 8.96539 -3.54131 -3.27009 1.30350 1.30315 -2.80706 0.07837 87.67900 11.43013 11.42148 -4.77888 -3.45280 -3.44996 15.61877 36.64872 -2.82719 -2.82767 3.62358 -2.80723 -7.42694 3.10512 17.18628 3.09352 -7.44684 3.04598 3.06849 17.01443 -7.45636 3.05269 3.04319 16.97190 8.38149 -6.47886 9.47514 -6.47743 8.38095 -3.31046 -3.05692 1.21853 1.21820 -2.62407 0.07326 81.96336 10.68502 10.67693 -4.46736 -3.22772 -3.22506 14.60061 34.25965 -2.64289 -2.64334 3.38736 -2.62423 -6.94280 2.90271 16.06594 2.89186 -6.96140 2.84742 2.86846 15.90529 -6.97029 2.85370 2.84481 15.86553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.101777 -0.047932 0.119987 -0.047915 0.101734 -0.112022 0.001135 -0.000995 -0.000999 -0.001233 -0.060292 0.528339 0.133665 0.133618 0.001380 -0.001265 -0.001264 0.001529 0.146209 -0.098429 -0.098414 -0.002008 -0.001225 0.001806 -0.002472 0.004943 -0.002191 -0.007092 -0.003734 -0.003945 -0.000579 -0.007531 -0.003939 -0.003461 -0.000917 -0.039430 0.020356 -0.044601 0.020351 -0.039420 0.059509 0.009112 0.002077 0.002080 -0.002430 0.025383 -0.213905 -0.070054 -0.069982 -0.000212 -0.003643 -0.003650 -0.000176 -0.058128 0.051865 0.051820 0.002697 -0.002441 0.004969 0.005284 0.000391 0.006789 -0.001353 0.002397 -0.005894 -0.001710 0.001728 -0.005169 0.004636 -0.000056 -0.062347 0.027575 -0.075386 0.027564 -0.062314 0.052514 -0.010247 -0.001082 -0.001082 0.003664 0.034909 -0.314434 -0.063611 -0.063636 -0.001168 0.004908 0.004914 -0.001354 -0.088081 0.046565 0.046594 -0.000689 0.003667 -0.006775 -0.002812 -0.005334 -0.004599 0.008445 0.001337 0.009838 0.002289 0.005803 0.009108 -0.001175 0.000973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.059151 -0.030261 0.067444 -0.030253 0.059158 -0.018620 -0.003345 -0.001639 -0.001635 -0.000127 -0.032686 0.290884 0.037068 0.037058 0.001692 0.002283 0.002269 -0.001610 0.068752 -0.045459 -0.045442 -0.000129 -0.000137 -0.011454 -0.003709 -0.005009 -0.004354 0.002219 -0.001318 0.000266 0.003330 0.002249 0.000151 -0.002064 0.003510 0.006702 0.000333 -0.000235 -0.000145 -0.007113 0.000175 -0.000010 0.000530 -0.000528 -0.001087 0.000005 0.000684 -0.030415 0.030082 -0.000001 0.000108 -0.000101 0.000001 -0.000172 0.028587 -0.028338 0.000001 0.001097 0.001135 0.002810 0.000675 -0.002103 -0.004514 0.002260 -0.000559 -0.003420 0.003350 -0.000216 -0.002223 0.002752 0.000944 -0.002332 -0.000085 0.002402 -0.001095 0.000015 -0.000005 -0.001859 0.001858 0.005487 0.000002 0.000235 -0.002871 0.002819 -0.000001 0.009280 -0.009270 0.000001 -0.000055 0.007301 -0.007223 -0.000002 -0.005481 -0.001233 -0.005728 -0.000584 0.004006 -0.009372 -0.007559 -0.001202 -0.005040 0.010596 0.003551 0.006938 0.005628 -0.1985 0.4561 0.8675 -0.2798 0.822 -0.4961 0.9393 0.3412 0.0356 -0.0634 -0.0601 0.1235 -8.506 -8.069 16.575 -3.035 -2.879 5.914 -2.837 -2.692 5.529 1 C 13 0.9349 0.3548 0.0059 -0.1471 0.3723 0.9164 -0.3229 0.8576 -0.4003 -0.0594 0.0266 0.0328 -7.973 3.566 4.407 -2.845 1.272 1.572 -2.659 1.19 1.47 2 C 13 0.001 5.0E-4 1.0 -0.3366 0.9417 -1.0E-4 0.9417 0.3366 -0.0011 -0.0754 -0.0687 0.1441 -10.116 -9.22 19.336 -3.61 -3.29 6.9 -3.374 -3.075 6.45 3 C 13 0.9349 0.3549 -0.0082 0.1491 -0.3714 0.9165 -0.3222 0.858 0.4001 -0.0594 0.0266 0.0328 -7.971 3.565 4.406 -2.844 1.272 1.572 -2.659 1.189 1.47 4 C 13 0.2005 -0.4553 0.8675 -0.2787 0.8223 0.4961 0.9392 0.3413 -0.038 -0.0634 -0.0601 0.1235 -8.505 -8.069 16.575 -3.035 -2.879 5.914 -2.837 -2.692 5.529 5 C 13 0.9943 0.1067 -0.0011 0.001 6.0E-4 1.0 -0.1067 0.9943 -4.0E-4 -0.114 0.0525 0.0615 -4.398 2.025 2.372 -1.569 0.723 0.846 -1.467 0.676 0.791 6 N 14 0.001 4.0E-4 1.0 0.9397 0.3419 -0.0011 -0.3419 0.9397 -1.0E-4 -0.0102 -1.0E-4 0.0103 -5.467 -0.044 5.511 -1.951 -0.016 1.966 -1.824 -0.015 1.838 7 H 1 0.4116 0.5064 0.7577 0.8412 0.1089 -0.5297 -0.3507 0.8554 -0.3812 -0.002 -0.0015 0.0036 -1.086 -0.822 1.908 -0.388 -0.293 0.681 -0.362 -0.274 0.637 8 H 1 -0.4123 -0.5059 0.7577 0.8412 0.1079 0.5298 -0.3498 0.8558 0.381 -0.002 -0.0015 0.0036 -1.086 -0.822 1.908 -0.387 -0.293 0.681 -0.362 -0.274 0.636 9 H 1 -0.1 0.8534 -0.5115 0.9876 0.1475 0.053 -0.1207 0.4999 0.8576 -0.0057 -0.0013 0.007 -3.043 -0.699 3.743 -1.086 -0.25 1.335 -1.015 -0.233 1.248 10 H 1 0.9474 0.3202 -1.0E-4 1.0E-4 -3.0E-4 1.0 -0.3202 0.9474 3.0E-4 -0.0713 0.0349 0.0364 -7.668 3.752 3.916 -2.736 1.339 1.397 -2.558 1.252 1.306 11 I 127 -0.0036 0.0081 1.0 -0.3263 0.9452 -0.0088 0.9453 0.3263 8.0E-4 -0.3144 -0.3143 0.6288 -42.194 -42.178 84.373 -15.056 -15.05 30.106 -14.074 -14.069 28.144 12 C 13 -0.2028 0.9458 -0.2535 0.0937 0.2764 0.9565 0.9747 0.1702 -0.1447 -0.0772 -0.0674 0.1447 -10.364 -9.047 19.411 -3.698 -3.228 6.926 -3.457 -3.018 6.475 13 C 13 -0.2025 0.946 0.2531 -0.0924 -0.2758 0.9568 0.9749 0.1703 0.1432 -0.0772 -0.0674 0.1445 -10.354 -9.038 19.392 -3.695 -3.225 6.92 -3.454 -3.015 6.468 14 C 13 -0.5358 0.8443 0.0059 0.0036 -0.0048 1.0 0.8443 0.5358 -4.0E-4 -0.0013 -0.0012 0.0025 -0.173 -0.157 0.329 -0.062 -0.056 0.117 -0.058 -0.052 0.11 15 C 13 -0.2109 0.8303 -0.5158 0.9714 0.1194 -0.2051 0.1087 0.5443 0.8318 -0.01 -0.001 0.011 -5.329 -0.538 5.866 -1.901 -0.192 2.093 -1.777 -0.179 1.957 16 H 1 -0.2103 0.8306 0.5156 0.9717 0.1196 0.2037 -0.1076 -0.5438 0.8323 -0.01 -0.001 0.011 -5.324 -0.537 5.861 -1.9 -0.192 2.091 -1.776 -0.179 1.955 17 H 1 -0.0039 -0.0064 1.0 0.5157 0.8567 0.0075 0.8567 -0.5157 0.0 -0.0014 -0.0011 0.0025 -0.722 -0.611 1.333 -0.258 -0.218 0.476 -0.241 -0.204 0.445 18 H 1 6.0E-4 4.0E-4 1.0 -0.2919 0.9565 -2.0E-4 0.9565 0.2919 -7.0E-4 -0.0881 -0.0791 0.1672 -15.081 -13.544 28.625 -5.381 -4.833 10.214 -5.03 -4.518 9.548 19 B 11 0.948 0.2638 -0.1781 0.1578 0.0962 0.9828 -0.2764 0.9598 -0.0496 -0.1164 0.0519 0.0646 -4.491 2.001 2.491 -1.603 0.714 0.889 -1.498 0.667 0.831 20 N 14 0.9483 0.2638 0.1766 -0.1563 -0.0964 0.983 -0.2764 0.9597 0.0502 -0.1163 0.0518 0.0645 -4.487 1.998 2.489 -1.601 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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) 0 2-A -954.3231377 0.819995 0. 0.752266 1.078E-9 6.129E-7 0.2875754 0.3058501 -954.0172876 -954.0163434 -954.0867879 -0.0592556,6.6188099,-6.5595543,-8.2244262,0.0291626,-0.028569 C01 [X(C12H18B1I1N3)] 0.8883652 -0.8821095 0.0010766 -0.3702323 0.1382314 0.0774909 1.0840301 -0.251861 -0.1719997 1.1798725 -0.424427 0.0340294 0.2260898 -0.1243458 -0.1003549 -0.675359 0.1511419 0.2527301 0.1090521 0.0191124 -0.0174841 -0.4210842 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AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12;11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3);/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;4.3;/rA:35nC3C3C3C3C3NHHHHI0C3C3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.5145,-1.0005,-1.1684;3.0411,-2.2778,-1.1946;3.3082,-2.9354,.0074;3.0421,-2.2718,1.2064;2.5155,-.9946,1.1743;2.2496,-.3754,.0015;3.7189,-3.9466,.0098;3.2385,-2.7515,-2.1566;3.2404,-2.7406,2.1706;2.2806,-.4058,2.0621;-.9471,.0638,.0003;-3.3172,-.8716,-.0008;1.3156,2.942,1.2399;1.3154,2.9362,-1.2523;.7967,3.6174,-.0078;1.3754,3.5588,2.1535;1.3752,3.5486,-2.1688;-.3095,3.5136,-.0075;1.5718,1.0032,-.0017;1.6592,1.7177,1.2753;1.659,1.7117,-1.2821;1.003,4.6989,-.0103;2.2789,-.4161,-2.0589;-4.1931,.3499,-.1236;-3.9971,.9013,-1.0551;-5.2579,.0432,-.1341;-4.0544,1.039,.7225;-3.4271,-1.5853,1.3231;-2.691,-2.398,1.4115;-3.2866,-.8984,2.1708;-4.4353,-2.035,1.4196;-3.3474,-1.7819,-1.2026;-3.1515,-1.2335,-2.1359;-2.6108,-2.5947,-1.1181;-4.3496,-2.2466,-1.291; Gaussian 16 9-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C12H18BIN3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12;11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3);/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;4.3;/rA:35nC3C3C3C3C3NHHHHI0C3C3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.5145,-1.0005,-1.1684;3.0411,-2.2778,-1.1946;3.3082,-2.9354,.0074;3.0421,-2.2718,1.2064;2.5155,-.9946,1.1743;2.2496,-.3754,.0015;3.7189,-3.9466,.0098;3.2385,-2.7515,-2.1566;3.2404,-2.7406,2.1706;2.2806,-.4058,2.0621;-.9471,.0638,.0003;-3.3172,-.8716,-.0008;1.3156,2.942,1.2399;1.3154,2.9362,-1.2523;.7967,3.6174,-.0078;1.3754,3.5588,2.1535;1.3752,3.5486,-2.1688;-.3095,3.5136,-.0075;1.5718,1.0032,-.0017;1.6592,1.7177,1.2753;1.659,1.7117,-1.2821;1.003,4.6989,-.0103;2.2789,-.4161,-2.0589;-4.1931,.3499,-.1236;-3.9971,.9013,-1.0551;-5.2579,.0432,-.1341;-4.0544,1.039,.7225;-3.4271,-1.5853,1.3231;-2.691,-2.398,1.4115;-3.2866,-.8984,2.1708;-4.4353,-2.035,1.4196;-3.3474,-1.7819,-1.2026;-3.1515,-1.2335,-2.1359;-2.6108,-2.5947,-1.1181;-4.3496,-2.2466,-1.291; chk=30_tBuI_TS.chk Mem=12000MB NProc=16 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 1 127 12 12 12 12 1 1 1 11 14 14 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 1 1 1 3 2 2 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 905 A 798 A 798 1231 905 71 70 1389.8170555708 35 35 35 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 -0.0246530134 0.000000 1.381906 0.000000 2.399312 1.395930 0.000000 2.744904 2.400977 1.395937 0.000000 2.342731 2.744906 2.399314 1.381902 0.000000 1.352637 2.382528 2.770302 2.382526 1.352639 0.000000 3.393856 2.166696 1.091363 2.166704 3.393859 3.861649 0.000000 2.136981 1.090319 2.172972 3.402702 3.834608 3.358746 2.520383 0.000000 3.834607 3.402700 2.172977 1.090319 2.136980 3.358746 2.520390 4.327229 0.000000 3.293087 3.832560 3.417057 2.189523 1.090858 2.061041 4.337886 4.921059 2.526696 0.000000 3.805371 4.776615 5.205998 4.777359 3.806268 3.226664 6.152548 5.486050 5.487231 3.858657 0.000000 5.948849 6.620465 6.939435 6.622628 5.951178 5.588872 7.678701 7.152556 7.156182 5.983977 2.548040 0.000000 4.772898 6.012565 6.327230 5.492386 4.115965 3.662115 7.398760 6.902866 6.071542 3.579870 3.865306 6.127467 0.000000 4.116049 5.492454 6.327222 6.012489 4.772812 3.662109 7.398753 6.071654 6.902753 4.804786 3.865089 6.125935 2.492235 0.000000 5.061819 6.418634 7.017592 6.418602 5.061786 4.248849 8.108770 7.151325 7.151279 4.761547 3.958386 6.088922 1.510626 1.510628 0.000000 5.754911 6.931795 7.107429 6.137643 4.794972 4.568652 8.149671 7.865542 6.569681 4.067656 4.716474 6.803658 1.103890 3.462763 2.238160 0.000000 4.795102 6.137753 7.107425 6.931689 5.754794 4.568649 8.149668 6.569867 7.865378 5.861570 4.716163 6.801259 3.462763 1.103891 2.238159 4.322286 0.000000 5.449736 6.795332 7.394470 6.795463 5.449896 4.655451 8.478360 7.513871 7.514091 5.133611 3.508323 5.317602 2.126855 2.126841 1.111022 2.740555 2.740528 0.000000 2.502922 3.787743 4.304411 3.787761 2.502951 1.536187 5.395397 4.638865 4.638895 2.597490 2.688343 5.236149 2.316507 2.316512 2.726636 3.348758 3.348767 3.137113 0.000000 3.753927 4.896375 5.096900 4.222984 2.846066 2.520359 6.158562 5.852003 4.814391 2.348305 3.339719 5.753037 1.272121 2.827019 2.449276 2.059405 3.910902 2.957475 1.465935 0.000000 2.846145 4.223043 5.096896 4.896316 3.753858 2.520355 6.158558 4.814484 5.851918 4.006715 3.339475 5.751377 2.827016 1.272115 2.449274 3.910897 2.059403 2.957466 1.465948 2.557440 0.000000 6.009056 7.364196 7.974803 7.364087 6.008934 5.225185 9.062056 8.069207 8.069032 5.655599 5.028678 7.049460 2.178867 2.178868 1.101074 2.474006 2.474003 1.768455 3.739245 3.312288 3.312283 0.000000 1.090855 2.189514 3.417045 3.832556 3.293093 2.061050 4.337871 2.526679 4.921056 4.121034 3.857141 5.979944 4.804948 3.580062 4.761628 5.861786 4.067940 5.133339 2.597460 4.006843 2.348495 5.655842 0.000000 6.921452 7.770767 8.190225 7.809650 6.964005 6.484563 9.004257 8.305408 8.370897 6.874388 3.260964 1.508058 6.238901 6.189243 5.965543 6.818390 6.739436 5.010521 5.803055 6.170660 6.119142 6.776880 6.798411 0.000000 6.784570 7.724134 8.319676 8.045743 7.139950 6.462779 9.174547 8.179845 8.720713 7.129898 3.334406 2.171858 6.136508 5.692370 5.608456 6.798655 6.091813 4.639057 5.668587 6.171825 5.718431 6.365129 6.490859 1.100049 0.000000 7.910050 8.682425 9.070286 8.720458 7.950751 7.520353 9.824526 9.170022 9.234856 7.864717 4.312974 2.149596 7.314499 7.268341 7.031990 7.848140 7.773403 6.045426 6.898099 7.255098 7.207351 7.803206 7.792232 1.108155 1.781638 0.000000 7.133363 8.063614 8.397307 7.845750 6.892218 6.500769 9.262142 8.708783 8.342443 6.634289 3.335864 2.171840 5.720626 6.027789 5.542031 6.154626 6.643632 4.547643 5.672685 5.780205 6.092127 6.285615 7.068514 1.100059 1.783920 1.781563 0.000000 6.469307 6.975341 6.994144 6.506588 5.973717 5.952729 7.639733 7.609105 6.819743 5.874939 3.258757 1.507992 6.557152 7.040446 6.832189 7.086233 7.849319 6.122815 5.783075 6.064809 6.597397 7.803498 6.735205 2.534684 3.487662 2.850794 2.764216 0.000000 5.975436 6.297793 6.184672 5.738148 5.397513 5.521615 6.741581 6.929268 5.989585 5.395252 3.330616 2.171799 6.678198 7.183394 7.096697 7.250501 8.044546 6.529402 5.633524 5.990129 6.562611 8.126119 6.377382 3.487705 4.321537 3.864892 3.761217 1.100136 0.000000 6.694275 7.298485 7.233323 6.547455 5.887839 5.968979 7.939650 8.045934 6.782031 5.590026 3.333181 2.171922 6.065958 6.899328 6.466200 6.449919 7.767901 5.751047 5.651530 5.666277 6.572246 7.381610 7.006970 2.764831 3.761672 3.175672 2.537798 1.100010 1.783308 0.000000 7.487810 7.923926 7.922531 7.484194 7.032490 7.032263 8.493062 8.496436 7.744579 6.940475 4.311236 2.149654 7.607609 8.057462 7.833274 8.098968 8.821268 7.060201 6.880089 7.158635 7.647066 8.772986 7.733090 2.850953 3.864963 2.722018 3.174978 1.108170 1.781712 1.782009 0.000000 5.913870 6.407721 6.862385 6.846152 6.375228 5.895317 7.489229 6.724923 7.463092 6.650317 3.258117 1.508001 7.072853 6.633642 6.910390 7.879824 7.186861 6.220970 5.779084 6.591947 6.105439 7.896131 5.852677 2.534547 2.764652 2.850015 3.487629 2.534628 2.764800 3.487704 2.850172 0.000000 5.752668 6.350118 7.015515 7.114015 6.567241 5.871623 7.691949 6.567812 7.853232 6.914852 3.332507 2.171887 6.984664 6.174164 6.606643 7.864935 6.584862 5.928116 5.645065 6.594570 5.704757 7.547933 5.492042 2.764279 2.537808 3.173980 3.761658 3.487709 3.761882 4.321764 3.864162 1.100021 0.000000 5.367730 5.661254 6.034707 6.120727 5.839046 5.459136 6.569995 5.942834 6.713730 6.231433 3.329599 2.171774 7.185537 6.784071 7.171691 8.028595 7.398094 6.621269 5.628962 6.523656 6.066566 8.214815 5.435061 3.487568 3.761308 3.864417 4.321526 2.764957 2.538532 3.761786 3.175232 1.100153 1.783461 0.000000 6.977326 7.391329 7.797564 7.802238 7.400978 6.980032 8.347578 7.653946 8.356742 7.654478 4.310726 2.149693 8.088351 7.678214 7.906749 8.851127 8.193142 7.151942 6.876486 7.642447 7.195246 8.861731 6.919277 2.851149 3.176305 2.721513 3.864812 2.849925 3.174506 3.864140 2.720219 1.108164 1.781988 1.781674 0.000000 C12H18BIN3(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.86396999999994 AuxInfo=1/0/N:3,2,4,15,13,14,1,5,19,20,21,6;24,28,32,12;11/E:(2,3)(5,6)(7,8)(10,11);(1,2,3);/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2;4.3;/rA:35nC3C3C3C3C3NHHHHI0C3C3C3CHHHBN2N2HHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;;;s13s14;s13;s14;s15;s6;s13s19;s14s19;s15;s1;s12;s24;s24;s24;s12;s28;s28;s28;s12;s32;s32;s32;/rC:2.4517,-1.1221,-1.1717;2.9204,-2.4218,-1.2008;3.1584,-3.0932,-.0003;2.923,-2.4207,1.2002;2.4542,-1.1211,1.171;2.2157,-.4882,-.0004;3.5233,-4.1217,-.0002;3.0959,-2.9018,-2.1639;3.1005,-2.8999,2.1633;2.2464,-.5242,2.0601;-.958,.094,.0012;-3.3677,-.734,-.0003;1.4322,2.8653,1.2453;1.4306,2.8645,-1.247;.9436,3.5658,-.0007;1.5202,3.4768,2.1601;1.5173,3.4756,-2.1622;-.1662,3.5118,0;1.6005,.9195,-.0004;1.7205,1.6267,1.278;1.7188,1.6259,-1.2794;1.1982,4.637,-.0012;2.2421,-.526,-2.0609;-4.1879,.5258,-.1202;-3.9679,1.0698,-1.0507;-5.2654,.2672,-.1306;-4.018,1.2063,.7273;-3.5088,-1.4447,1.3221;-2.8099,-2.2899,1.4084;-3.3372,-.7666,2.1711;-4.5362,-1.849,1.4183;-3.4394,-1.6396,-1.204;-3.2195,-1.0986,-2.1363;-2.7399,-2.4847,-1.1216;-4.4614,-2.0586,-1.2928; 0.4427983 0.2685160 0.1978466 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= 884 883 884 884 884 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -954.703233395868 -954.784661649734 -0.081428253866 -955.036729672563 -0.252068022829 -955.037624853438 -0.000895180875 -955.037671194419 -0.000046340981 -955.037682068735 -0.000010874316 -955.037683265124 -0.000001196389 -955.037683630205 -0.000000365081 -955.037683831924 -0.000000201719 -955.037683982183 -0.000000150259 -955.037684097579 -0.000000115396 -955.037684137547 -0.000000039968 -955.037684145749 -0.000000008203 -955.037684147671 -0.000000001922 -955.037684148421 -0.000000000750 -955.037684148615 -0.000000000193 -955.037684148683 -0.000000000068 -955.037684148705 -0.000000000022 -955.037684149 18 0.8191 7.670431231670e+02 -4.938125304046e+03 1.826252094173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571202886 LenY= 1570382956 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. 0.8191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H H I C C C C H H H B N N H H C H H H C H H H C H H H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 1 1 1 11 14 14 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00794 -0.00867 0.00901 -0.00867 0.00793 -0.01464 -0.00197 0.00077 0.00077 -0.00168 0.00088 0.13179 0.01099 0.01099 -0.00817 -0.00211 -0.00211 0.01013 0.03790 -0.00922 -0.00923 0.00233 -0.00168 -0.01235 0.00204 0.01156 0.00203 -0.01244 0.00199 0.00201 0.01142 -0.01246 0.00200 0.00199 0.01139 8.92096 -9.75227 10.13454 -9.75078 8.92033 -4.73039 -8.82693 3.43278 3.43189 -7.49683 0.79662 148.15529 12.36008 12.35284 -9.18004 -9.43046 -9.42266 45.25966 54.36187 -2.97975 -2.98309 10.39603 -7.49676 -13.88038 9.10296 51.66802 9.07007 -13.98867 8.89067 8.97094 51.06307 -14.00965 8.92213 8.88236 50.93054 3.18322 -3.47985 3.61626 -3.47932 3.18300 -1.68792 -3.14967 1.22490 1.22458 -2.67505 0.28426 52.86549 4.41039 4.40780 -3.27567 -3.36502 -3.36224 16.14977 19.39767 -1.06325 -1.06444 3.70956 -2.67503 -4.95287 3.24816 18.43644 3.23643 -4.99151 3.17241 3.20105 18.22057 -4.99899 3.18364 3.16945 18.17328 2.97571 -3.25301 3.38052 -3.25251 2.97550 -1.57789 -2.94435 1.14505 1.14475 -2.50067 0.26573 49.41928 4.12288 4.12046 -3.06213 -3.14566 -3.14306 15.09700 18.13317 -0.99394 -0.99505 3.46774 -2.50065 -4.63000 3.03642 17.23460 3.02545 -4.66612 2.96561 2.99238 17.03281 -4.67312 2.97610 2.96283 16.98860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.101283 -0.047422 0.121453 -0.047406 0.101241 -0.117819 0.001609 -0.001100 -0.001104 -0.000950 -0.064430 0.559251 0.133415 0.133365 0.001908 -0.000705 -0.000704 0.001611 0.149951 -0.099039 -0.099014 -0.002102 -0.000942 0.002267 -0.002661 0.004689 -0.002372 -0.007868 -0.003763 -0.003932 -0.000742 -0.008384 -0.003915 -0.003471 -0.001076 -0.039337 0.019973 -0.045481 0.019969 -0.039331 0.064732 0.008624 0.002034 0.002038 -0.002398 0.026797 -0.226421 -0.069514 -0.069441 -0.000281 -0.003641 -0.003647 -0.000004 -0.059598 0.051571 0.051525 0.002677 -0.002409 0.005221 0.005367 0.000452 0.006898 -0.001418 0.002497 -0.005996 -0.001614 0.002009 -0.005310 0.004723 0.000015 -0.061946 0.027448 -0.075973 0.027437 -0.061910 0.053087 -0.010233 -0.000934 -0.000934 0.003348 0.037634 -0.332829 -0.063902 -0.063923 -0.001627 0.004345 0.004351 -0.001607 -0.090353 0.047468 0.047489 -0.000575 0.003350 -0.007488 -0.002706 -0.005141 -0.004526 0.009286 0.001267 0.009928 0.002356 0.006375 0.009225 -0.001252 0.001061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.058998 -0.030050 0.068289 -0.030044 0.059003 -0.017701 -0.002962 -0.001653 -0.001649 -0.000047 -0.035015 0.307918 0.036178 0.036169 0.001910 0.002198 0.002185 -0.001654 0.071028 -0.045859 -0.045841 -0.000141 -0.000057 -0.012895 -0.003602 -0.005033 -0.004266 0.002594 -0.001399 0.000143 0.003175 0.002662 0.000024 -0.002167 0.003353 0.007446 0.000265 -0.000237 -0.000079 -0.007856 0.000181 -0.000011 0.000498 -0.000496 -0.001024 0.000004 0.000728 -0.029804 0.029471 -0.000002 0.000015 -0.000008 0.000001 -0.000176 0.026770 -0.026516 0.000002 0.001032 0.001284 0.002876 0.000664 -0.002201 -0.005274 0.002434 -0.000471 -0.003370 0.003962 -0.000289 -0.002381 0.002712 0.001549 -0.002181 -0.000085 0.002251 -0.001700 0.000012 -0.000005 -0.001776 0.001775 0.005139 0.000003 0.000250 -0.002762 0.002711 -0.000002 0.008875 -0.008866 0.000001 -0.000056 0.006929 -0.006848 -0.000002 -0.005133 -0.001354 -0.005806 -0.000574 0.004088 -0.010446 -0.007532 -0.001064 -0.004961 0.011787 0.003442 0.006879 0.005539 -0.1955 0.4329 0.88 -0.2829 0.8342 -0.4733 0.939 0.3415 0.0407 -0.0628 -0.0602 0.1231 -8.432 -8.082 16.514 -3.009 -2.884 5.893 -2.813 -2.696 5.508 1 C 13 0.9344 0.3563 0.0061 -0.1474 0.3708 0.917 -0.3244 0.8577 -0.3989 -0.0589 0.0265 0.0324 -7.901 3.559 4.342 -2.819 1.27 1.549 -2.635 1.187 1.448 2 C 13 0.001 5.0E-4 1.0 -0.3362 0.9418 -1.0E-4 0.9418 0.3362 -0.0011 -0.076 -0.0699 0.1458 -10.195 -9.374 19.569 -3.638 -3.345 6.983 -3.401 -3.127 6.528 3 C 13 0.9343 0.3563 -0.0084 0.1493 -0.3698 0.917 -0.3236 0.8581 0.3987 -0.0589 0.0265 0.0323 -7.899 3.558 4.341 -2.819 1.27 1.549 -2.635 1.187 1.448 4 C 13 0.1976 -0.4322 0.8799 -0.2819 0.8346 0.4733 0.9389 0.3416 -0.043 -0.0628 -0.0602 0.1231 -8.432 -8.082 16.514 -3.009 -2.884 5.893 -2.813 -2.696 5.509 5 C 13 0.9954 0.0956 -0.001 0.001 5.0E-4 1.0 -0.0956 0.9954 -4.0E-4 -0.1195 0.0531 0.0664 -4.61 2.047 2.562 -1.645 0.731 0.914 -1.538 0.683 0.855 6 N 14 0.001 4.0E-4 1.0 0.9391 0.3435 -0.0011 -0.3435 0.9391 -1.0E-4 -0.0102 5.0E-4 0.0097 -5.46 0.281 5.179 -1.948 0.1 1.848 -1.821 0.094 1.728 7 H 1 0.6446 0.515 0.5651 -0.6803 0.0492 0.7313 -0.3488 0.8558 -0.382 -0.002 -0.0015 0.0035 -1.058 -0.809 1.868 -0.378 -0.289 0.666 -0.353 -0.27 0.623 8 H 1 0.6456 0.5141 -0.5647 0.6798 -0.0501 0.7316 -0.3479 0.8563 0.3818 -0.002 -0.0015 0.0035 -1.058 -0.809 1.867 -0.378 -0.289 0.666 -0.353 -0.27 0.623 9 H 1 -0.1068 0.8535 -0.5101 0.9868 0.1537 0.0506 -0.1216 0.498 0.8586 -0.0055 -0.001 0.0065 -2.915 -0.539 3.454 -1.04 -0.192 1.232 -0.972 -0.18 1.152 10 H 1 0.9469 0.3215 -0.0 4.0E-4 -0.001 1.0 -0.3215 0.9469 0.0011 -0.0763 0.0376 0.0387 -8.204 4.045 4.158 -2.927 1.443 1.484 -2.736 1.349 1.387 11 I 127 -0.0044 0.0105 0.9999 -0.3263 0.9452 -0.0113 0.9453 0.3263 8.0E-4 -0.3328 -0.3327 0.6655 -44.663 -44.648 89.31 -15.937 -15.931 31.868 -14.898 -14.893 29.791 12 C 13 -0.2007 0.9418 -0.2698 0.0887 0.2917 0.9524 0.9756 0.1672 -0.1421 -0.0764 -0.0675 0.144 -10.256 -9.061 19.318 -3.66 -3.233 6.893 -3.421 -3.022 6.444 13 C 13 -0.2003 0.942 0.2694 -0.0874 -0.2911 0.9527 0.9758 0.1673 0.1406 -0.0764 -0.0675 0.1438 -10.246 -9.052 19.298 -3.656 -3.23 6.886 -3.418 -3.019 6.437 14 C 13 -0.001 0.0027 1.0 -0.5014 0.8652 -0.0028 0.8652 0.5014 -5.0E-4 -0.0016 -0.0014 0.003 -0.218 -0.186 0.405 -0.078 -0.066 0.144 -0.073 -0.062 0.135 15 C 13 -0.2005 0.8292 -0.5217 0.9733 0.108 -0.2024 0.1114 0.5484 0.8288 -0.0098 -5.0E-4 0.0102 -5.205 -0.247 5.453 -1.857 -0.088 1.946 -1.736 -0.082 1.819 16 H 1 -0.1999 0.8295 0.5215 0.9736 0.1082 0.201 -0.1103 -0.5479 0.8292 -0.0097 -5.0E-4 0.0102 -5.201 -0.247 5.448 -1.856 -0.088 1.944 -1.735 -0.082 1.817 17 H 1 -0.0013 -0.0021 1.0 0.5298 0.8481 0.0025 0.8482 -0.5298 -0.0 -0.0016 -0.001 0.0026 -0.857 -0.553 1.41 -0.306 -0.197 0.503 -0.286 -0.184 0.47 18 H 1 6.0E-4 4.0E-4 1.0 -0.2935 0.956 -2.0E-4 0.956 0.2935 -7.0E-4 -0.0904 -0.0814 0.1718 -15.47 -13.938 29.407 -5.52 -4.973 10.493 -5.16 -4.649 9.809 19 B 11 0.9496 0.2658 -0.1662 0.1478 0.0879 0.9851 -0.2765 0.96 -0.0441 -0.1166 0.0521 0.0645 -4.496 2.009 2.486 -1.604 0.717 0.887 -1.5 0.67 0.829 20 N 14 0.9498 0.2659 0.1647 -0.1462 -0.0881 0.9853 -0.2765 0.96 0.0448 -0.1164 0.052 0.0644 -4.491 2.007 2.484 -1.603 0.716 0.886 -1.498 0.669 0.829 21 N 14 0.9996 0.0295 -0.001 0.001 6.0E-4 1.0 -0.0295 0.9996 -6.0E-4 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4.86250 4.86445 4.87255 4.90119 4.91048 4.91711 4.92200 4.92216 4.95990 4.96807 4.99195 4.99742 5.00127 5.00636 5.01512 5.02618 5.03801 5.04940 5.07258 5.09600 5.10769 5.11873 5.13008 5.14162 5.16501 5.17287 5.17299 5.19576 5.19707 5.20451 5.23212 5.23883 5.25991 5.26522 5.27302 5.27430 5.28302 5.29278 5.29573 5.29800 5.30369 5.30444 5.31165 5.31519 5.34649 5.35244 5.37325 5.38693 5.40381 5.42328 5.42676 5.42741 5.44438 5.44595 5.44726 5.44878 5.45389 5.46647 5.46680 5.48833 5.48890 5.49718 5.50331 5.53650 5.56635 5.57295 5.59340 5.60095 5.60147 5.60350 5.63371 5.70142 5.71841 5.73060 5.74709 5.74781 5.75278 5.76004 5.77018 5.77951 5.78855 5.81945 5.82068 5.82083 5.83955 5.84835 5.87738 5.92328 6.09343 6.09468 6.20716 6.22668 6.25208 6.28825 6.31049 6.81495 16.00734 22.82060 23.04913 23.20044 23.23574 23.30406 23.38088 23.45031 23.49922 23.65379 23.65596 23.86262 23.86898 32.51037 32.59433 33.02590 34.90791 34.94899 35.27258 43.37171 119.88936 2-A. 2.2185 -2.1906 -0.0033 3.1178 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-955.0376841 S2=0.819092 S2-1=0. S2A=0.752135 RMSD=8.125e-09 Dipole=0.9106326,-0.8217892,0.0009309 Quadrupole=-0.6776903,7.2501792,-6.5724889,-8.4370968,0.0299014,-0.0301359 PG=C01 [X(C12H18B1I1N3)] 0 2.5144804933 -1.000460529 -1.1684197564 0 3.0410649044 -2.2778363849 -1.1945738531 0 3.3082056056 -2.9354117065 0.0074462734 0 3.042125967 -2.2718139131 1.206395619 0 2.5154947498 -0.9945969731 1.174303499 0 2.249575196 -0.3753653657 0.0014987338 0 3.7188921219 -3.9465519781 0.0097979696 0 3.2385000548 -2.7514537512 -2.1566031915 0 3.2404343554 -2.7405966946 2.1706115853 0 2.2806083862 -0.4058273777 2.0620813565 0 -0.9470681095 0.0637568277 0.0003275931 0 -3.3172239039 -0.8715872766 -0.0007629142 0 1.3155849633 2.9420364791 1.2398833495 0 1.3154380063 2.9361763715 -1.2523448329 0 0.7966989418 3.617350642 -0.0077935008 0 1.3754225923 3.558780392 2.1534585708 0 1.3751558141 3.5486218621 -2.1688158353 0 -0.3094729504 3.5136471655 -0.0074981943 0 1.5717845765 1.0032063037 -0.0016893291 0 1.659174391 1.7177076916 1.2753445481 0 1.6590345631 1.7117036352 -1.2820885231 0 1.0029824116 4.6989255454 -0.0103487209 0 2.2788653201 -0.4161449318 -2.0589395064 0 -4.1930881301 0.3498888759 -0.1236336048 0 -3.9971246341 0.9012649963 -1.0551323112 0 -5.2578982209 0.043166011 -0.1340740584 0 -4.0543655243 1.0389999532 0.7225416416 0 -3.427086385 -1.5852573842 1.3231120324 0 -2.6909664288 -2.3980407114 1.4114879966 0 -3.2866110867 -0.8984162681 2.1707779791 0 -4.4352820183 -2.035005068 1.4195949213 0 -3.34743166 -1.781913733 -1.2026195489 0 -3.1514648227 -1.233535663 -2.135853023 0 -2.6107994587 -2.5946712494 -1.1181473774 0 -4.3495690811 -2.246599793 -1.2910275874