Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 57 58 309 (5D, 7F) def2SVP 93 93 C1[X(C10H17B2N4)] C1[X(C10H17B2N4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 197.75579999999994 0 2 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0905,-2.0887,-.8575;-.7303,-.7649,1.2869;-.026,-.9244,.0171;2.342,-.6512,-.8618;1.7788,.524,1.0724;3.6174,-.1077,-.8618;1.9692,-1.3729,-1.5935;3.0367,1.1037,1.129;.9817,.6875,1.8024;3.9735,.7871,.1461;4.3212,-.3906,-1.6451;3.2758,1.7903,1.9418;4.9718,1.2287,.1685;1.4501,-.3278,.0882;-.6762,-.0011,-.7639;-2.3283,1.9109,-.6034;-2.9859,1.6991,.6706;-3.5184,2.6151,.9691;-3.714,.8826,.5814;-2.2625,1.4197,1.4569;-2.0765,.8381,-1.4048;-2.7645,-.007,-1.3331;-1.6461,1.0511,-2.3862;-1.371,2.9894,-.6299;-1.0907,3.2233,-1.6669;-1.8036,3.8924,-.1757;-.4487,2.7227,-.0737;-1.151,-2.8354,-.7262;-1.2465,-3.683,-1.4329;-1.79,-1.5098,1.4354;-2.376,-1.3515,2.3629;-2.1953,-2.5947,.3985;-3.2178,-3.2424,.497; /usr/local/CompChem/Gaussian/g16/g16 Output=10_TS_TMA.log chk=10_TS_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 17 17 17 21 21 24 24 24 28 28 30 30 32 3 28 3 30 14 15 6 7 14 8 9 14 10 11 10 12 13 21 17 21 24 18 19 20 22 23 25 26 27 29 32 31 32 33 1.4575 1.3037 1.4608 1.3038 1.5937 1.373 1.3864 1.0933 1.3425 1.3863 1.0931 1.3425 1.394 1.0904 1.3942 1.0904 1.0919 1.7538 1.4493 1.3625 1.4423 1.1008 1.0976 1.1044 1.0921 1.0926 1.0994 1.0995 1.1095 1.1077 1.5536 1.1085 1.5545 1.2143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 17 17 21 16 16 16 18 18 19 15 15 15 16 16 22 16 16 16 25 25 26 1 1 29 2 2 31 28 28 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 28 30 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 21 21 24 24 18 19 20 19 20 20 16 22 23 22 23 23 25 26 27 26 27 27 29 32 32 31 32 32 30 33 33 115.6619 115.3709 125.981 111.5143 100.0741 111.5231 101.1084 102.2539 124.9221 121.1136 113.9572 124.876 121.1614 113.9544 119.118 119.4751 121.4064 119.072 119.5158 121.4109 118.9384 120.5331 120.5276 119.5755 119.801 120.5924 155.1963 119.0696 115.2476 117.0849 109.6547 109.7671 111.4478 108.6717 109.5305 107.7085 108.0205 96.2436 96.1434 117.0144 116.589 117.2596 110.2216 110.2069 111.2696 108.3744 108.1826 108.5042 116.3755 122.0727 121.4951 116.3212 122.3251 121.3265 114.5648 122.8235 122.5303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 28 3 3 30 30 30 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 21 21 21 24 24 24 17 17 17 24 24 24 17 17 17 21 21 21 1 1 29 29 2 2 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 28 28 28 28 30 30 30 30 3 3 3 28 28 3 3 3 30 30 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 21 21 21 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 32 32 32 32 32 32 32 32 2 14 15 29 32 1 14 15 31 32 4 5 4 5 4 5 21 21 21 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 16 22 23 18 19 20 18 19 20 15 22 23 15 22 23 25 26 27 25 26 27 30 33 30 33 28 33 28 33 22.9617 163.6337 -88.8038 175.8822 -6.8187 -22.4647 -163.1339 88.8103 -175.9323 5.9398 18.2088 -163.8066 164.7535 -17.2619 -87.9334 90.0512 85.6766 -44.3388 -159.5048 -178.8609 0.9024 0.1124 179.8757 177.3273 -0.641 -3.5939 178.4377 178.6202 -0.9617 -0.279 -179.8608 -177.2378 0.7259 3.7504 -178.2859 0.3219 179.9874 -179.4367 0.2289 -0.2414 -179.9069 179.3323 -0.3333 90.2321 -30.838 -149.2099 -154.136 -34.8224 84.4165 58.924 178.2377 -62.5235 -77.5497 29.5618 175.6717 68.796 175.9074 -37.9827 -167.4752 -47.9015 72.5087 44.9046 164.4783 -75.1115 -6.655 176.5524 170.5071 -6.2855 7.134 -176.0629 -170.9016 5.9015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 325 A 309 A 519 325 1036.3950791467 33 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 21 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01590 0.00041 0.00189 0.00310 0.00429 0.00551 0.00777 0.00862 0.01074 0.01352 0.01515 0.01768 0.01838 0.01875 0.01966 0.02343 0.02579 0.02589 0.02664 0.02802 0.02848 0.02919 0.03128 0.03265 0.03471 0.04189 0.04603 0.05699 0.05944 0.06004 0.06126 0.06150 0.07523 0.08042 0.08579 0.10122 0.10898 0.11161 0.11528 0.11708 0.12083 0.12371 0.12780 0.12908 0.13063 0.13177 0.13697 0.14765 0.16113 0.16487 0.16644 0.17132 0.17374 0.17866 0.18453 0.18708 0.19932 0.20610 0.20815 0.22120 0.22607 0.23604 0.24771 0.25343 0.26923 0.29700 0.31791 0.31870 0.32306 0.32492 0.33175 0.33365 0.34122 0.34570 0.34695 0.35243 0.36322 0.36587 0.36639 0.36859 0.36935 0.37001 0.37056 0.38973 0.39971 0.44707 0.45484 0.49744 0.50966 0.52901 0.54906 0.56435 0.65591 5.204291859e-13 0.00000000e+00 Linear search 1 2 0.00037353 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.79479 2.44447 2.79916 2.44501 3.03292 2.42491 2.62109 2.06539 2.53440 2.62085 2.06532 2.53464 2.63353 2.06052 2.63380 2.06058 2.06341 3.71706 2.73423 2.58123 2.72397 2.08117 2.07476 2.08733 2.05999 2.06105 2.07801 2.07825 2.09648 2.09362 2.95057 2.09506 2.95225 2.29341 2.02211 2.01732 2.14788 1.91863 1.79327 1.91708 1.80334 1.85411 2.17678 2.11508 1.99117 2.17639 2.11585 1.99076 2.07821 2.08573 2.11924 2.07745 2.08638 2.11934 2.07589 2.10371 2.10357 2.08818 2.09022 2.10380 2.55681 2.08354 2.01379 2.04768 1.91652 1.91528 1.94834 1.89187 1.90550 1.88524 1.74947 1.85105 1.55144 2.05342 2.04769 2.07049 1.92217 1.92345 1.94392 1.89063 1.88629 1.89611 2.04375 2.11769 2.12111 2.04286 2.12213 2.11802 1.99720 2.14552 2.13899 0.52704 2.82777 -1.48737 3.06229 -0.11708 -0.51626 -2.81762 1.49321 -3.06343 0.09851 0.38636 -2.80278 2.80186 -0.38727 -1.54202 1.55203 1.35845 -0.89186 -2.90962 -3.11900 0.01822 0.00287 3.14009 3.08045 -0.01323 -0.07889 3.11062 3.11385 -0.02085 -0.00550 -3.14020 -3.07905 0.01457 0.08256 -3.10700 0.00596 -3.14133 -3.13117 0.00473 -0.00469 -3.14059 3.12987 -0.00603 1.77631 -0.36818 -2.45466 -2.65567 -0.57782 1.51170 1.04052 3.11837 -1.07530 -1.55452 0.44086 3.08664 1.02196 3.01734 -0.62007 -2.90054 -0.81566 1.29010 0.78381 2.86870 -1.30873 -0.24039 2.95815 2.86174 -0.22290 0.25080 -2.94750 -2.86958 0.21531 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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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0.00001 0.00001 0.00012 0.00010 0.00010 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 -0.00053 -0.00050 0.00041 0.00043 0.00042 0.00022 0.00023 0.00022 -0.00027 -0.00021 -0.00011 -0.00007 -0.00002 0.00008 0.00002 0.00002 0.00002 -0.00019 -0.00018 -0.00019 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 2.79479 2.44447 2.79916 2.44502 3.03293 2.42490 2.62109 2.06539 2.53440 2.62085 2.06532 2.53464 2.63353 2.06052 2.63380 2.06058 2.06341 3.71705 2.73422 2.58120 2.72396 2.08118 2.07475 2.08732 2.05999 2.06104 2.07800 2.07825 2.09648 2.09362 2.95056 2.09506 2.95224 2.29341 2.02210 2.01731 2.14788 1.91863 1.79325 1.91707 1.80339 1.85410 2.17679 2.11508 1.99117 2.17639 2.11585 1.99075 2.07821 2.08573 2.11924 2.07745 2.08638 2.11934 2.07589 2.10371 2.10357 2.08817 2.09022 2.10380 2.55677 2.08360 2.01380 2.04770 1.91653 1.91528 1.94833 1.89188 1.90550 1.88524 1.74950 1.85107 1.55129 2.05344 2.04770 2.07050 1.92217 1.92345 1.94391 1.89063 1.88629 1.89612 2.04375 2.11769 2.12111 2.04286 2.12213 2.11801 1.99719 2.14553 2.13899 0.52709 2.82779 -1.48737 3.06229 -0.11710 -0.51628 -2.81762 1.49320 -3.06346 0.09848 0.38633 -2.80280 2.80182 -0.38731 -1.54201 1.55205 1.35856 -0.89176 -2.90952 -3.11900 0.01822 0.00287 3.14009 3.08045 -0.01323 -0.07889 3.11061 3.11384 -0.02086 -0.00551 -3.14020 -3.07905 0.01457 0.08257 -3.10699 0.00597 -3.14132 -3.13117 0.00473 -0.00469 -3.14059 3.12987 -0.00603 1.77582 -0.36872 -2.45516 -2.65525 -0.57739 1.51212 1.04074 3.11860 -1.07508 -1.55478 0.44065 3.08653 1.02189 3.01732 -0.61999 -2.90053 -0.81564 1.29011 0.78363 2.86852 -1.30892 -0.24041 2.95814 2.86170 -0.22294 0.25084 -2.94747 -2.86954 0.21534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001496 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.270501e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 17 17 17 21 21 24 24 24 28 28 30 30 32 3 28 3 30 14 15 6 7 14 8 9 14 10 11 10 12 13 21 17 21 24 18 19 20 22 23 25 26 27 29 32 31 32 33 1.4789 1.2936 1.4813 1.2938 1.605 1.2832 1.387 1.093 1.3411 1.3869 1.0929 1.3413 1.3936 1.0904 1.3937 1.0904 1.0919 1.967 1.4469 1.3659 1.4415 1.1013 1.0979 1.1046 1.0901 1.0907 1.0996 1.0998 1.1094 1.1079 1.5614 1.1087 1.5623 1.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 17 17 21 16 16 16 18 18 19 15 15 15 16 16 22 16 16 16 25 25 26 1 1 29 2 2 31 28 28 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 28 30 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 21 21 24 24 18 19 20 19 20 20 16 22 23 22 23 23 25 26 27 26 27 27 29 32 32 31 32 32 30 33 33 115.8582 115.5838 123.0643 109.9294 102.747 109.8404 103.3238 106.2327 124.7204 121.1852 114.0859 124.6977 121.2295 114.0619 119.0725 119.5035 121.4235 119.0289 119.5406 121.4292 118.9398 120.5334 120.5259 119.6439 119.7608 120.5386 146.4942 119.3778 115.3815 117.3232 109.8086 109.7375 111.6314 108.3962 109.177 108.0162 100.2372 106.0575 88.8909 117.652 117.324 118.6302 110.1323 110.2054 111.3784 108.3249 108.0762 108.6394 117.0982 121.3349 121.5304 117.0471 121.589 121.3534 114.4312 122.9295 122.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 28 28 28 3 3 30 30 30 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 21 21 21 24 24 24 17 17 17 24 24 24 17 17 17 21 21 21 1 1 29 29 2 2 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 28 28 28 28 30 30 30 3 3 3 28 28 3 3 3 30 30 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 21 21 21 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 32 32 32 32 32 32 32 2 14 15 29 32 1 14 15 31 32 4 5 4 5 4 5 21 21 21 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 16 22 23 18 19 20 18 19 20 15 22 23 15 22 23 25 26 27 25 26 27 30 33 30 33 28 33 28 30.197 162.0191 -85.2202 175.4564 -6.7081 -29.5798 -161.4379 85.5545 -175.5217 5.644 22.1366 -160.5872 160.5349 -22.1888 -88.3513 88.9249 77.8332 -51.1001 -166.7088 -178.7058 1.0438 0.1645 179.9141 176.4969 -0.7578 -4.5202 178.2251 178.4104 -1.1946 -0.3153 -179.9203 -176.4168 0.8347 4.7306 -178.0179 0.3416 -179.9847 -179.403 0.2707 -0.2688 -179.9425 179.3284 -0.3453 101.775 -21.0952 -140.6417 -152.1586 -33.1066 86.6139 59.6173 178.6693 -61.6102 -89.0673 25.2597 176.8515 58.5539 172.8809 -35.5273 -166.189 -46.7338 73.917 44.9092 164.3643 -74.9849 -13.7735 169.4893 163.9658 -12.7715 14.3695 -168.8796 -164.4148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0246330776 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0905,-2.0887,-.8575;-.7303,-.7649,1.2868;-.026,-.9244,.0171;2.342,-.6512,-.8618;1.7788,.524,1.0724;3.6174,-.1077,-.8618;1.9692,-1.3729,-1.5935;3.0367,1.1037,1.129;.9817,.6875,1.8024;3.9735,.7871,.1461;4.3212,-.3906,-1.6451;3.2758,1.7903,1.9418;4.9718,1.2287,.1685;1.4501,-.3278,.0882;-.6762,-.0011,-.7639;-2.3282,1.9109,-.6034;-2.9859,1.6991,.6706;-3.5184,2.6151,.9692;-3.714,.8826,.5814;-2.2625,1.4197,1.4569;-2.0765,.8381,-1.4048;-2.7645,-.007,-1.3331;-1.646,1.0511,-2.3861;-1.371,2.9894,-.6299;-1.0907,3.2233,-1.6669;-1.8036,3.8924,-.1757;-.4487,2.7227,-.0737;-1.151,-2.8354,-.7262;-1.2465,-3.683,-1.4329;-1.79,-1.5098,1.4354;-2.376,-1.3515,2.3629;-2.1954,-2.5947,.3985;-3.2178,-3.2424,.497; 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2.443550 2.809949 2.440090 2.801208 1.213620 0.000000 C10H17B2N4(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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0129,2.062,-.7905;.6201,.6684,1.314;-.035,.8077,-.0072;-2.4276,.5993,-.865;-1.8616,-.6501,1.0176;-3.7085,.0673,-.8766;-2.0573,1.3463,-1.5718;-3.1244,-1.2216,1.063;-1.0637,-.8462,1.7383;-4.0649,-.8612,.0997;-4.4152,.3854,-1.6436;-3.3633,-1.9358,1.8516;-5.0667,-1.2953,.1129;-1.5319,.2333,.0637;.6253,-.0026,-.7516;2.5652,-1.7076,-.6122;3.1766,-1.596,.6945;3.6806,-2.5406,.9526;3.9266,-.7943,.6856;2.431,-1.3578,1.4739;2.3987,-.5849,-1.3721;3.0717,.2532,-1.1908;1.9828,-.7143,-2.3721;1.5778,-2.7492,-.7454;1.3515,-2.9227,-1.8074;1.9554,-3.688,-.3145;.6324,-2.4784,-.2318;1.0299,2.8101,-.6284;1.1047,3.7157,-1.2622;1.6632,1.4106,1.5015;2.2172,1.2708,2.4516;2.1085,2.4769,.4501;3.181,3.042,.5072; 0.7032502 0.3722788 0.2964965 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 1 0.7819 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.77D-01 1.27D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 2.27D-02 5.06D-02. 96 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 6.72D-04 5.74D-03. 96 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 1.04D-05 5.28D-04. 96 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 1.69D-07 7.06D-05. 96 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 2.12D-09 4.66D-06. 96 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 2.13D-11 3.93D-07. 68 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 1.75D-13 3.12D-08. 20 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 1.71D-15 3.40D-09. 4 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 7.13D-16 1.92D-09. 3 vectors produced by pass 10 Test12= 2.89D-14 1.00D-09 XBig12= 1.41D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 767 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 225.843 28.717 215.807 14.288 -8.519 175.895 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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00453 0.00374 0.03056 0.00543 0.00560 -0.00441 -0.00043 -0.00452 -0.00041 0.00616 0.00018 0.00019 -0.00050 -0.02287 -0.03264 0.06685 -0.00512 0.00121 0.00070 0.00414 0.08165 -0.00363 -0.00283 0.00258 0.00125 0.00019 0.00388 -0.00655 -0.00091 -0.00806 -0.00083 0.02519 -0.00267 -1.46325 1.20885 43.83564 6.10334 6.29593 -4.95388 -1.91431 -5.08255 -1.81659 6.92074 0.81529 0.86565 -2.24757 -7.39002 -145.87577 21.59861 -5.75387 5.42926 3.14315 18.50961 91.78584 -16.20448 -12.63848 2.90067 5.59868 0.84783 17.34037 -7.36047 -4.06692 -9.06335 -3.71259 36.12828 -11.93238 -0.52212 0.43135 15.64165 2.17782 2.24654 -1.76767 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-4.135 -2.825 6.961 -1.476 -1.008 2.484 -1.379 -0.942 2.322 3 B 11 0.179 -0.5028 0.8456 0.9218 0.3861 0.0344 -0.3438 0.7734 0.5326 -0.0164 -0.0129 0.0293 -2.195 -1.736 3.931 -0.783 -0.619 1.403 -0.732 -0.579 1.311 4 C 13 0.2199 -0.5578 0.8003 0.9245 0.3811 0.0116 -0.3115 0.7373 0.5994 -0.0167 -0.0125 0.0292 -2.237 -1.68 3.917 -0.798 -0.6 1.398 -0.746 -0.56 1.307 5 C 13 -0.3189 0.7582 0.5687 0.3397 -0.4687 0.8154 0.8848 0.4532 -0.1081 -0.0146 0.0063 0.0083 -1.957 0.844 1.113 -0.698 0.301 0.397 -0.653 0.282 0.371 6 C 13 -0.2842 0.7332 0.6177 -0.0949 -0.6627 0.7429 0.954 0.1525 0.2579 -0.0013 -0.0 0.0014 -0.696 -0.025 0.721 -0.248 -0.009 0.257 -0.232 -0.008 0.24 7 H 1 -0.3139 0.7714 0.5536 0.0648 -0.5643 0.823 0.9473 0.2942 0.1271 -0.0155 0.0065 0.0089 -2.075 0.877 1.198 -0.74 0.313 0.427 -0.692 0.293 0.4 8 C 13 0.0964 0.5864 0.8042 -0.4321 0.7526 -0.4969 0.8967 0.2996 -0.326 -0.0012 -5.0E-4 0.0017 -0.663 -0.264 0.926 -0.236 -0.094 0.33 -0.221 -0.088 0.309 9 H 1 0.2107 -0.5141 0.8314 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-8.74 17.529 -3.136 -3.119 6.255 -2.932 -2.915 5.847 16 N 14 0.898 0.2145 -0.3841 -0.1839 0.9762 0.1153 0.3996 -0.0329 0.9161 -0.0065 -0.003 0.0095 -0.873 -0.404 1.277 -0.312 -0.144 0.456 -0.291 -0.135 0.426 17 C 13 0.8444 0.3983 -0.3581 -0.1604 0.826 0.5404 0.5111 -0.3989 0.7614 -0.0038 -0.0032 0.0071 -2.046 -1.722 3.768 -0.73 -0.614 1.345 -0.683 -0.574 1.257 18 H 1 -0.6452 -0.274 0.7132 -0.3312 0.9415 0.062 0.6885 0.1962 0.6982 -0.0053 -0.0011 0.0064 -2.813 -0.581 3.394 -1.004 -0.207 1.211 -0.938 -0.194 1.132 19 H 1 0.9723 0.2217 -0.0738 -0.2126 0.9704 0.1149 0.0971 -0.096 0.9906 -0.0039 -0.0014 0.0053 -2.106 -0.74 2.846 -0.752 -0.264 1.016 -0.703 -0.247 0.949 20 H 1 0.2389 -0.4751 0.8469 0.5147 0.8015 0.3045 0.8234 -0.3632 -0.436 -0.2312 -0.2242 0.4554 -31.027 -30.083 61.11 -11.071 -10.734 21.806 -10.35 -10.035 20.384 21 C 13 0.3584 -0.378 0.8536 0.8075 -0.3334 -0.4867 0.4685 0.8637 0.1858 -0.032 -0.002 0.034 -17.06 -1.067 18.127 -6.087 -0.381 6.468 -5.69 -0.356 6.046 22 H 1 0.2063 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-2.899 -0.803 3.702 -1.034 -0.287 1.321 -0.967 -0.268 1.235 29 H 1 0.3137 0.7158 -0.6239 0.7852 0.1739 0.5943 -0.5339 0.6763 0.5075 -0.0216 -0.0188 0.0404 -2.902 -2.519 5.421 -1.036 -0.899 1.934 -0.968 -0.84 1.808 30 C 13 0.8873 0.4379 -0.1446 -0.3584 0.8522 0.3813 0.2902 -0.2865 0.9131 -0.0051 -0.001 0.0061 -2.705 -0.524 3.229 -0.965 -0.187 1.152 -0.902 -0.175 1.077 31 H 1 0.6652 -0.1547 0.7305 0.5897 0.7091 -0.3867 -0.4581 0.688 0.5629 -0.0573 -0.0567 0.1139 -9.803 -9.705 19.508 -3.498 -3.463 6.961 -3.27 -3.237 6.507 32 B 11 -1.96552900e+00 -2.62988656e+00 -2.90266251e-01 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 7 7 5 6 6 6 1 6 1 6 1 1 1 7 1 7 6 1 1 1 6 1 1 6 1 1 1 6 1 6 1 5 1 0.000009218 -0.000002968 -0.000016353 -0.000016938 0.000001812 0.000009262 0.000056578 0.000050574 -0.000037965 -0.000010068 -0.000000218 0.000005430 -0.000008004 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0.000018083 0.000004882 -0.000009365 0.000002490 0.000000471 0.000002502 0.015225477 0.002701190 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7717 0.7663 0.7621 0.7637 0.7636 0.7636 0.7640 0.7689 0.7676 0.7629 0.7628 0.7634 0.7639 0.7639 0.7639 0.7640 0.7640 0.7640 0.7639 open 1 1 1 -659.245452709270 -659.245457993824 -0.000005284554 -659.245458428378 -0.000000434555 -659.245458451302 -0.000000022924 -659.245458469429 -0.000000018126 -659.245458472503 -0.000000003074 -659.245458474661 -0.000000002158 -659.245458475644 -0.000000000983 -659.245458476244 -0.000000000600 -659.245458476354 -0.000000000109 -659.245458476369 -0.000000000015 -659.245458476385 -0.000000000016 -659.245458476 12 0.7640 6.519382790931e+02 -3.596873611494e+03 1.251158445923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 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. 0.7640 (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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00133 0.00544 0.02738 0.00361 0.00384 -0.00286 -0.00027 -0.00296 -0.00025 0.00395 0.00012 0.00013 -0.00032 -0.01441 -0.01978 0.07968 -0.00658 0.00143 0.00084 0.00471 0.11733 -0.00621 -0.00572 0.00220 0.00180 0.00009 0.00484 -0.00433 -0.00042 -0.00552 -0.00034 0.01481 -0.00121 -0.42927 1.75886 39.26870 4.06007 4.31197 -3.21065 -1.22391 -3.33199 -1.12748 4.44512 0.54100 0.58336 -1.43975 -4.65632 -88.40936 25.74499 -7.39698 6.36967 3.74775 21.05525 131.90435 -27.74207 -25.56462 2.46841 8.06605 0.41809 21.61707 -4.86774 -1.86814 -6.20271 -1.49743 21.24996 -5.40107 -0.15318 0.62760 14.01205 1.44873 1.53862 -1.14564 -0.43672 -1.18894 -0.40231 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1.27607 1.29152 1.30447 1.30930 1.31756 1.32873 1.34712 1.37197 1.38135 1.39312 1.40709 1.42579 1.43513 1.44505 1.47337 1.50110 1.51746 1.53129 1.55236 1.56761 1.57157 1.59543 1.61545 1.62331 1.64884 1.67317 1.68016 1.69636 1.71039 1.72871 1.74290 1.74716 1.75589 1.78418 1.79066 1.80491 1.81387 1.81474 1.82938 1.84332 1.85431 1.85693 1.86566 1.86866 1.87560 1.88947 1.89754 1.90287 1.91903 1.92731 1.93790 1.94241 1.96090 1.97632 1.97792 1.99214 1.99417 2.00583 2.01701 2.02629 2.03541 2.04116 2.06953 2.08088 2.08509 2.09238 2.10250 2.12028 2.14664 2.15977 2.18006 2.19549 2.20386 2.22350 2.26348 2.27105 2.27755 2.28118 2.30933 2.34395 2.35743 2.36416 2.37927 2.39881 2.40191 2.41797 2.46229 2.48342 2.48675 2.49113 2.51194 2.52482 2.53517 2.55931 2.62036 2.62222 2.63839 2.65818 2.68080 2.69069 2.70067 2.70973 2.73034 2.73987 2.75886 2.76819 2.77282 2.78057 2.79083 2.79684 2.84078 2.84681 2.89154 2.90821 2.94081 2.95969 2.97351 2.99593 3.00901 3.03289 3.04545 3.06385 3.07651 3.13526 3.16129 3.17194 3.18511 3.21833 3.28824 3.30204 3.32608 3.36607 3.44597 3.50973 3.73977 -14.52070 -14.46603 -14.38715 -14.38497 -10.36992 -10.36914 -10.35517 -10.34369 -10.34306 -10.32998 -10.32141 -10.31237 -10.27800 -10.27540 -6.81461 -6.81049 -1.09916 -1.03436 -0.95552 -0.93648 -0.91460 -0.89342 -0.81077 -0.79212 -0.76634 -0.75831 -0.69780 -0.66234 -0.64803 -0.62982 -0.60826 -0.59162 -0.58043 -0.57219 -0.56389 -0.55346 -0.55235 -0.54955 -0.54205 -0.48731 -0.48245 -0.48180 -0.47525 -0.47459 -0.46175 -0.45823 -0.45502 -0.44392 -0.42521 -0.41488 -0.40222 -0.37754 -0.35669 -0.35009 -0.31035 -0.29989 -0.25335 -0.00696 0.00610 0.02219 0.07454 0.10374 0.12464 0.13639 0.16651 0.17428 0.18085 0.18524 0.18565 0.19327 0.19988 0.20302 0.21359 0.21833 0.22606 0.22890 0.23258 0.23736 0.25610 0.26046 0.27617 0.29014 0.30244 0.30738 0.31967 0.32233 0.33068 0.33831 0.34344 0.35071 0.36559 0.38366 0.39344 0.40525 0.42674 0.43973 0.45919 0.46555 0.47559 0.48547 0.49468 0.49812 0.50913 0.52188 0.52521 0.53933 0.54089 0.54429 0.55024 0.55907 0.56561 0.57865 0.58845 0.59723 0.60296 0.61312 0.61705 0.63392 0.64964 0.65761 0.67080 0.68197 0.68860 0.69379 0.70252 0.70616 0.71719 0.72157 0.72724 0.73902 0.74466 0.75033 0.75648 0.76201 0.76564 0.77092 0.77561 0.78176 0.78837 0.79626 0.80021 0.81115 0.81377 0.82206 0.83219 0.83921 0.84531 0.85557 0.86341 0.88601 0.89969 0.91554 0.92267 0.93808 0.97006 0.99750 1.01352 1.02820 1.03283 1.03751 1.06361 1.06597 1.08693 1.12744 1.13728 1.15202 1.17588 1.18168 1.19893 1.20158 1.21677 1.23430 1.25360 1.27543 1.27676 1.29422 1.30471 1.31124 1.32436 1.33014 1.34778 1.37356 1.38770 1.39375 1.40852 1.42750 1.43834 1.44899 1.47682 1.50188 1.51843 1.53294 1.55515 1.57152 1.57644 1.59717 1.61626 1.62484 1.65003 1.67513 1.68634 1.69717 1.71126 1.73066 1.74465 1.75025 1.75689 1.78448 1.79380 1.80542 1.81407 1.81631 1.83001 1.84363 1.85516 1.85875 1.86784 1.86929 1.88126 1.89008 1.89875 1.90410 1.92105 1.92881 1.93982 1.94624 1.96160 1.97697 1.97868 1.99255 1.99449 2.00642 2.01836 2.03341 2.03634 2.04316 2.07064 2.08193 2.08609 2.09484 2.10578 2.12263 2.14764 2.16063 2.18146 2.19557 2.21739 2.22969 2.26981 2.27433 2.27970 2.28291 2.31062 2.34654 2.36388 2.36976 2.38387 2.40198 2.40261 2.41983 2.46255 2.48522 2.48694 2.49213 2.51254 2.52581 2.54081 2.56053 2.62151 2.62342 2.64005 2.65879 2.68157 2.69720 2.70232 2.71351 2.73365 2.74200 2.75991 2.76837 2.77360 2.78891 2.79145 2.79809 2.84311 2.84728 2.89812 2.91045 2.94344 2.96004 2.97456 2.99737 3.01050 3.03300 3.05747 3.06387 3.07795 3.14018 3.16675 3.17289 3.18515 3.21860 3.29455 3.30280 3.32655 3.37227 3.44638 3.51046 3.73982 2-A. -1.82723840e+00 -2.10863301e+00 -1.50075116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6444 -5.3596 -0.3815 7.1022 -77.5088 -99.0832 -96.5292 -1.5331 1.0358 -2.4735 13.5316 -8.0428 -5.4888 -1.5331 1.0358 -2.4735 -91.4735 -52.7478 -8.0118 -10.1758 -36.1184 -2.4216 -12.0866 -14.6195 5.1344 4.0962 -2956.8151 -1629.5543 -628.2700 -1.0315 65.8441 -88.6665 -9.6952 -5.7334 -10.5443 -832.9310 -632.3574 -371.5228 -64.2416 -15.2284 -9.6678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -659.2454585 0.763968 0. 0.750085 5.184E-9 1.408E-6 9.9743873,-6.0033761,-3.9710112,-1.7646583,-0.4732514,1.7598857 C01 [X(C10H17B2N4)] 1.9083551 2.0407379 -0.0350019 0.000000867 0.000002132 0.000000141 0.000002228 0.000000552 -0.000000378 -0.000003434 -0.000000331 0.000000639 -0.000000704 -0.000001156 0.000000236 0.000000330 -0.000000811 -0.000000269 -0.000000120 -0.000001657 0.000000213 -0.000000868 -0.000001064 -0.000000017 0.000000309 -0.000001681 0.000000118 0.000000074 -0.000001021 0.000000200 0.000000246 -0.000002031 0.000000108 -0.000000267 -0.000001985 0.000000111 0.000000610 -0.000001785 0.000000260 0.000000392 -0.000002430 0.000000260 -0.000000753 -0.000000607 0.000000475 0.000001700 -0.000000532 -0.000001354 0.000001959 -0.000003496 0.000002367 0.000000660 0.000002001 0.000000132 0.000001216 0.000001572 -0.000000244 0.000000713 0.000001660 -0.000000153 0.000000446 -0.000000130 0.000000157 -0.000003531 0.000005339 -0.000002672 0.000001053 0.000001469 0.000000039 0.000002009 -0.000000548 0.000001073 0.000001210 0.000001320 -0.000000704 0.000001701 -0.000000058 0.000000417 0.000001268 0.000000783 -0.000000221 0.000000619 0.000000449 0.000000695 -0.000004257 0.000002260 -0.000000001 -0.000001463 0.000000226 0.000000131 -0.000001537 -0.000000005 -0.000001799 -0.000000619 0.000000348 0.000000099 -0.000000424 -0.000000287 0.000000400 -0.000001631 0.000001505 -0.000000459 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0338,-2.0196,-.8679;-.6573,-.6813,1.275;.0194,-.7969,-.0375;2.4355,-.6493,-.8404;1.8781,.5505,1.0768;3.7355,-.167,-.807;2.052,-1.3548,-1.5819;3.1604,1.0709,1.1681;1.0733,.7505,1.7887;4.1064,.7103,.2102;4.4455,-.4836,-1.5717;3.4096,1.7457,1.9876;5.1234,1.1048,.2592;1.5352,-.2836,.084;-.5942,.0652,-.7635;-2.4707,1.8374,-.5974;-3.1129,1.7013,.692;-3.5861,2.6544,.9757;-3.8924,.9299,.6384;-2.3933,1.4058,1.4761;-2.331,.738,-1.3958;-3.0389,-.0797,-1.2593;-1.8899,.8882,-2.3819;-1.4421,2.8444,-.6721;-1.1874,3.0482,-1.7223;-1.7928,3.7805,-.2135;-.5185,2.5186,-.1509;-1.1073,-2.7324,-.7544;-1.2031,-3.6104,-1.4232;-1.7314,-1.3892,1.4142;-2.2993,-1.2633,2.3579;-2.1947,-2.3979,.3149;-3.2888,-2.923,.3298; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 93 C1[X(C10H17B2N4)] 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0338,-2.0196,-.8679;-.6573,-.6813,1.275;.0194,-.7969,-.0375;2.4355,-.6493,-.8404;1.8781,.5505,1.0768;3.7355,-.167,-.807;2.052,-1.3548,-1.5819;3.1604,1.0709,1.1681;1.0733,.7505,1.7887;4.1064,.7103,.2102;4.4455,-.4836,-1.5717;3.4096,1.7457,1.9876;5.1234,1.1048,.2592;1.5352,-.2836,.084;-.5942,.0652,-.7635;-2.4707,1.8374,-.5974;-3.1129,1.7013,.692;-3.5861,2.6544,.9757;-3.8924,.9299,.6384;-2.3933,1.4058,1.4761;-2.331,.738,-1.3958;-3.0389,-.0797,-1.2593;-1.8899,.8882,-2.3819;-1.4421,2.8444,-.6721;-1.1874,3.0482,-1.7223;-1.7928,3.7805,-.2135;-.5185,2.5186,-.1509;-1.1073,-2.7324,-.7544;-1.2031,-3.6104,-1.4232;-1.7314,-1.3892,1.4142;-2.2993,-1.2633,2.3579;-2.1947,-2.3979,.3149;-3.2888,-2.923,.3298; 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 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_TS_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 17 17 17 21 21 24 24 24 28 28 30 30 32 3 28 3 30 14 15 6 7 14 8 9 14 10 11 10 12 13 21 17 21 24 18 19 20 22 23 25 26 27 29 32 31 32 33 1.4789 1.2936 1.4813 1.2938 1.605 1.2832 1.387 1.093 1.3411 1.3869 1.0929 1.3413 1.3936 1.0904 1.3937 1.0904 1.0919 1.967 1.4469 1.3659 1.4415 1.1013 1.0979 1.1046 1.0901 1.0907 1.0996 1.0998 1.1094 1.1079 1.5614 1.1087 1.5623 1.2136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 17 17 21 16 16 16 18 18 19 15 15 15 16 16 22 16 16 16 25 25 26 1 1 29 2 2 31 28 28 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 28 3 3 30 30 30 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 21 21 21 24 24 24 17 17 17 24 24 24 17 17 17 21 21 21 1 1 29 29 2 2 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 28 28 28 28 30 30 30 30 3 3 3 28 28 3 3 3 30 30 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 21 21 21 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 32 32 32 32 32 32 32 32 2 14 15 29 32 1 14 15 31 32 4 5 4 5 4 5 21 21 21 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 16 22 23 18 19 20 18 19 20 15 22 23 15 22 23 25 26 27 25 26 27 30 33 30 33 28 33 28 33 30.197 162.0191 -85.2202 175.4564 -6.7081 -29.5798 -161.4379 85.5545 -175.5217 5.644 22.1366 -160.5872 160.5349 -22.1888 -88.3513 88.9249 77.8332 -51.1001 -166.7088 -178.7058 1.0438 0.1645 179.9141 176.4969 -0.7578 -4.5202 178.2251 178.4104 -1.1946 -0.3153 -179.9203 -176.4168 0.8347 4.7306 -178.0179 0.3416 -179.9847 -179.403 0.2707 -0.2688 -179.9425 179.3284 -0.3453 101.775 -21.0952 -140.6417 -152.1586 -33.1066 86.6139 59.6173 178.6693 -61.6102 -89.0673 25.2597 176.8515 58.5539 172.8809 -35.5273 -166.189 -46.7338 73.917 44.9092 164.3643 -74.9849 -13.7735 169.4893 163.9658 -12.7715 14.3695 -168.8796 -164.4148 12.3361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01661 0.00078 0.00178 0.00286 0.00386 0.00420 0.00684 0.00879 0.01070 0.01114 0.01395 0.01745 0.01778 0.01815 0.01976 0.02108 0.02328 0.02563 0.02612 0.02740 0.02778 0.02879 0.03138 0.03241 0.03476 0.04414 0.04524 0.05384 0.05962 0.06016 0.06106 0.06191 0.07405 0.08007 0.09170 0.09424 0.10845 0.11164 0.11349 0.11552 0.12069 0.12406 0.12843 0.12938 0.13001 0.13298 0.14179 0.14751 0.16138 0.16414 0.16870 0.17060 0.17276 0.17749 0.18219 0.19047 0.19799 0.20275 0.20822 0.21517 0.22089 0.23029 0.23696 0.25110 0.27738 0.29167 0.29963 0.30406 0.31792 0.31831 0.32239 0.33805 0.33999 0.34505 0.34625 0.35170 0.36551 0.36621 0.36738 0.36817 0.37001 0.37051 0.37357 0.39327 0.40112 0.44684 0.45387 0.48993 0.51035 0.53082 0.56776 0.58779 0.68408 R18 A27 A38 A37 R6 1 0.84783 -0.22091 0.21528 -0.15899 -0.15408 D53 D56 A39 D58 D69 Angle between quadratic step and forces= 66.05 degrees. 1 2 0.00038163 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.79479 2.44447 2.79916 2.44501 3.03292 2.42491 2.62109 2.06539 2.53440 2.62085 2.06532 2.53464 2.63353 2.06052 2.63380 2.06058 2.06341 3.71706 2.73423 2.58123 2.72397 2.08117 2.07476 2.08733 2.05999 2.06105 2.07801 2.07825 2.09648 2.09362 2.95057 2.09506 2.95225 2.29341 2.02211 2.01732 2.14788 1.91863 1.79327 1.91708 1.80334 1.85411 2.17678 2.11508 1.99117 2.17639 2.11585 1.99076 2.07821 2.08573 2.11924 2.07745 2.08638 2.11934 2.07589 2.10371 2.10357 2.08818 2.09022 2.10380 2.55681 2.08354 2.01379 2.04768 1.91652 1.91528 1.94834 1.89187 1.90550 1.88524 1.74947 1.85105 1.55144 2.05342 2.04769 2.07049 1.92217 1.92345 1.94392 1.89063 1.88629 1.89611 2.04375 2.11769 2.12111 2.04286 2.12213 2.11802 1.99720 2.14552 2.13899 0.52704 2.82777 -1.48737 3.06229 -0.11708 -0.51626 -2.81762 1.49321 -3.06343 0.09851 0.38636 -2.80278 2.80186 -0.38727 -1.54202 1.55203 1.35845 -0.89186 -2.90962 -3.11900 0.01822 0.00287 3.14009 3.08045 -0.01323 -0.07889 3.11062 3.11385 -0.02085 -0.00550 -3.14020 -3.07905 0.01457 0.08256 -3.10700 0.00596 -3.14133 -3.13117 0.00473 -0.00469 -3.14059 3.12987 -0.00603 1.77631 -0.36818 -2.45466 -2.65567 -0.57782 1.51170 1.04052 3.11837 -1.07530 -1.55452 0.44086 3.08664 1.02196 3.01734 -0.62007 -2.90054 -0.81566 1.29010 0.78381 2.86870 -1.30873 -0.24039 2.95815 2.86174 -0.22290 0.25080 -2.94750 -2.86958 0.21531 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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-0.00010 -0.00027 -0.00027 -0.00027 -0.00001 -0.00001 -0.00005 -0.00004 0.00005 0.00005 0.00005 0.00005 2.79479 2.44447 2.79915 2.44502 3.03293 2.42491 2.62109 2.06540 2.53440 2.62085 2.06532 2.53463 2.63353 2.06052 2.63380 2.06058 2.06341 3.71699 2.73422 2.58120 2.72397 2.08117 2.07476 2.08732 2.05999 2.06104 2.07800 2.07825 2.09647 2.09362 2.95056 2.09506 2.95224 2.29341 2.02209 2.01730 2.14788 1.91862 1.79325 1.91707 1.80338 1.85410 2.17680 2.11508 1.99116 2.17639 2.11585 1.99075 2.07821 2.08573 2.11924 2.07745 2.08638 2.11934 2.07589 2.10370 2.10357 2.08817 2.09023 2.10380 2.55673 2.08358 2.01380 2.04771 1.91652 1.91528 1.94833 1.89188 1.90550 1.88524 1.74951 1.85105 1.55126 2.05344 2.04772 2.07050 1.92217 1.92345 1.94391 1.89063 1.88629 1.89612 2.04375 2.11770 2.12110 2.04286 2.12213 2.11801 1.99719 2.14553 2.13899 0.52709 2.82781 -1.48735 3.06229 -0.11711 -0.51629 -2.81764 1.49319 -3.06346 0.09847 0.38631 -2.80281 2.80182 -0.38731 -1.54203 1.55203 1.35833 -0.89199 -2.90975 -3.11900 0.01822 0.00287 3.14009 3.08045 -0.01323 -0.07889 3.11060 3.11384 -0.02086 -0.00550 -3.14020 -3.07905 0.01458 0.08257 -3.10698 0.00597 -3.14132 -3.13117 0.00473 -0.00470 -3.14059 3.12987 -0.00603 1.77608 -0.36845 -2.45489 -2.65544 -0.57758 1.51194 1.04058 3.11844 -1.07523 -1.55474 0.44068 3.08659 1.02190 3.01732 -0.61995 -2.90064 -0.81575 1.29000 0.78354 2.86843 -1.30900 -0.24041 2.95814 2.86170 -0.22295 0.25084 -2.94746 -2.86953 0.21535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001474 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.624023e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 8 10 15 16 16 16 17 17 17 21 21 24 24 24 28 28 30 30 32 3 28 3 30 14 15 6 7 14 8 9 14 10 11 10 12 13 21 17 21 24 18 19 20 22 23 25 26 27 29 32 31 32 33 1.4789 1.2936 1.4813 1.2938 1.605 1.2832 1.387 1.093 1.3411 1.3869 1.0929 1.3413 1.3936 1.0904 1.3937 1.0904 1.0919 1.967 1.4469 1.3659 1.4415 1.1013 1.0979 1.1046 1.0901 1.0907 1.0996 1.0998 1.1094 1.1079 1.5614 1.1087 1.5623 1.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 14 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 3 17 17 21 16 16 16 18 18 19 15 15 15 16 16 22 16 16 16 25 25 26 1 1 29 2 2 31 28 28 30 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 28 28 28 30 30 30 32 32 32 28 30 2 14 15 14 15 15 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 21 21 24 24 18 19 20 19 20 20 16 22 23 22 23 23 25 26 27 26 27 27 29 32 32 31 32 32 30 33 33 115.8582 115.5838 123.0643 109.9294 102.747 109.8404 103.3238 106.2327 124.7204 121.1852 114.0859 124.6977 121.2295 114.0619 119.0725 119.5035 121.4235 119.0289 119.5406 121.4292 118.9398 120.5334 120.5259 119.6439 119.7608 120.5386 146.4942 119.3778 115.3815 117.3232 109.8086 109.7375 111.6314 108.3962 109.177 108.0162 100.2372 106.0575 88.8909 117.652 117.324 118.6302 110.1323 110.2054 111.3784 108.3249 108.0762 108.6394 117.0982 121.3349 121.5304 117.0471 121.589 121.3534 114.4312 122.9295 122.5551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 28 28 28 3 3 30 30 30 3 3 1 1 2 2 15 15 1 2 14 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 3 3 3 21 21 21 24 24 24 17 17 17 24 24 24 17 17 17 21 21 21 1 1 29 29 2 2 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 28 28 28 28 30 30 30 3 3 3 28 28 3 3 3 30 30 14 14 14 14 14 14 15 15 15 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 21 21 21 17 17 17 17 17 17 21 21 21 21 21 21 24 24 24 24 24 24 32 32 32 32 32 32 32 2 14 15 29 32 1 14 15 31 32 4 5 4 5 4 5 21 21 21 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 16 22 23 18 19 20 18 19 20 15 22 23 15 22 23 25 26 27 25 26 27 30 33 30 33 28 33 28 30.197 162.0191 -85.2202 175.4564 -6.7081 -29.5798 -161.4379 85.5545 -175.5217 5.644 22.1366 -160.5872 160.5349 -22.1888 -88.3513 88.9249 77.8332 -51.1001 -166.7088 -178.7058 1.0438 0.1645 179.9141 176.4969 -0.7578 -4.5202 178.2251 178.4104 -1.1946 -0.3153 -179.9203 -176.4168 0.8347 4.7306 -178.0179 0.3416 -179.9847 -179.403 0.2707 -0.2688 -179.9425 179.3284 -0.3453 101.775 -21.0952 -140.6417 -152.1586 -33.1066 86.6139 59.6173 178.6693 -61.6102 -89.0673 25.2597 176.8515 58.5539 172.8809 -35.5273 -166.189 -46.7338 73.917 44.9092 164.3643 -74.9849 -13.7735 169.4893 163.9658 -12.7715 14.3695 -168.8796 -164.4148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 325 A 309 A 309 519 325 58 57 1034.5563829080 33 33 33 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 -0.0249549069 0.000000 2.602262 0.000000 1.478941 1.481254 0.000000 2.824127 3.747156 2.550259 0.000000 3.747319 2.825751 2.551859 2.329322 0.000000 4.200409 4.888382 3.846884 1.387023 2.741105 0.000000 2.302713 3.994503 2.613038 1.092958 3.275507 2.201200 0.000000 4.888685 4.201959 3.848149 2.742021 1.386895 2.400919 3.830787 0.000000 3.994574 2.304141 2.615429 3.275212 1.092918 3.829747 4.092809 2.200825 0.000000 5.075055 5.075776 4.363147 2.396764 2.396240 1.393604 3.420071 1.393746 3.419485 0.000000 4.787332 5.846460 4.694898 2.145317 3.830816 1.090380 2.547087 3.402097 4.917978 2.171529 0.000000 5.847080 4.789382 4.696786 3.831766 2.145628 3.402138 4.919067 1.090414 2.547219 2.171744 4.325609 0.000000 6.134230 6.135040 5.454873 3.392775 3.392329 2.163460 4.344234 2.163508 4.343752 1.091909 2.516844 2.516974 0.000000 2.526124 2.526606 1.604954 1.341148 1.341272 2.376753 2.046864 2.377267 2.046666 2.759558 3.354247 3.354915 3.851466 0.000000 2.161333 2.171821 1.283206 3.113697 3.119908 4.336107 3.112659 4.340392 3.124685 4.843518 5.133449 5.140281 5.900609 2.318170 0.000000 4.570371 3.624762 3.667935 5.505792 4.834379 6.525275 5.622712 5.951010 4.408577 6.721743 7.360043 6.424134 7.677375 4.583728 2.586461 0.000000 5.075335 3.470884 4.072397 6.217567 5.136388 7.255255 6.417705 6.322884 4.430765 7.302963 8.187017 6.650152 8.269272 5.090627 3.337536 1.446892 0.000000 6.153377 4.449134 5.092911 7.104380 5.856091 8.046413 7.375895 6.932526 5.098646 7.971233 8.991250 7.126708 8.875298 5.971171 4.322082 2.094366 1.101309 0.000000 5.085001 3.669806 4.329062 6.687499 5.799526 7.840759 6.744322 7.074072 5.100390 8.013287 8.740852 7.470314 9.025493 5.589160 3.686630 2.090901 1.097914 1.783669 0.000000 4.774414 2.722210 3.600574 5.736433 4.374422 6.726723 6.060807 5.572297 3.541841 6.658265 7.721890 5.835327 7.620536 4.497243 3.170136 2.119400 1.104566 1.797814 1.782032 0.000000 3.627649 3.456762 3.118475 4.995204 4.885177 6.161809 4.860563 6.069588 4.661629 6.634784 6.887917 6.739255 7.644725 4.263877 1.966983 1.365928 2.428646 3.297336 2.571552 2.949236 0.000000 3.598174 3.529433 3.370458 5.519817 5.480038 6.790023 5.258070 6.756277 5.185551 7.337506 7.501743 7.446990 8.386416 4.771582 2.498705 2.106223 2.642887 3.573549 2.312809 3.179021 1.090101 0.000000 3.767255 4.166049 3.461312 4.842376 5.125804 5.936191 4.605365 6.175869 5.117979 6.535010 6.532579 6.921889 7.497245 4.380028 2.230586 2.103085 3.406750 4.155821 3.624110 3.925042 1.090660 1.875426 0.000000 5.067562 4.103455 3.974636 5.222056 4.398176 5.991187 5.538046 5.264476 4.094812 6.009895 6.822616 5.640938 6.855633 4.384112 2.907103 1.441461 2.441167 2.710790 3.374433 2.754857 2.398143 3.383055 2.636474 0.000000 5.267142 4.813943 4.367953 5.251111 4.844571 5.950625 5.468053 5.582770 4.766251 6.101200 6.650196 6.049129 6.894174 4.666448 3.188906 2.092400 3.369026 3.631538 4.168525 3.792236 2.598331 3.664116 2.365213 1.099633 0.000000 6.096131 4.838686 4.926171 6.155832 5.056957 6.818889 6.559433 5.812504 4.626497 6.663823 7.677434 6.004218 7.430851 5.261264 3.942349 2.093405 2.624038 2.428611 3.641350 2.975607 3.308197 4.188918 3.616186 1.099761 1.783006 0.000000 4.619923 3.505980 3.360708 4.385978 3.335267 5.073416 4.863977 4.167744 3.069556 4.978989 5.972660 4.538814 5.830842 3.482108 2.529763 2.115295 2.847692 3.270755 3.811788 2.720309 2.829359 3.785708 3.084832 1.109409 1.788026 1.794483 0.000000 1.293555 2.920248 2.351452 4.110659 4.800297 5.480541 3.544532 6.031070 4.832477 6.321804 6.046316 6.926329 7.387312 3.698890 2.844311 4.771477 5.076632 6.177037 4.807232 4.873808 3.735297 3.320091 4.045965 5.587479 5.861582 6.571136 5.318202 0.000000 2.050938 4.019688 3.366066 4.727243 5.749500 6.051966 3.963436 6.904303 5.875032 7.037585 6.457960 7.848473 8.067701 4.564777 3.783734 5.654040 6.027930 7.119145 5.665476 5.914869 4.492408 3.982883 4.650634 6.502824 6.665346 7.512429 6.296976 1.107897 0.000000 2.913223 1.293845 2.350185 4.795086 4.111489 6.026122 4.826143 5.481039 3.547511 6.319582 6.920163 6.048657 7.385239 3.696210 2.854930 3.873533 3.461409 4.470244 3.263480 2.873011 3.574978 3.251452 4.429653 4.728618 5.461068 5.420188 4.380744 2.626083 3.641921 0.000000 4.013783 2.051266 3.366349 5.746703 4.730988 6.902055 5.870693 6.055820 3.969186 7.038588 7.844891 6.464052 8.069072 4.564453 3.796808 4.286978 3.496610 4.349133 3.210156 2.812631 4.254045 3.877162 5.221382 5.175884 6.039321 5.684076 4.875267 3.642206 4.583394 1.108658 0.000000 2.492356 2.496463 2.754980 5.082447 5.085441 6.434573 4.766675 6.437255 4.771275 7.026873 7.163553 7.167755 8.113417 4.293717 3.129217 4.341297 4.217687 5.281942 3.749857 3.982030 3.574798 2.926617 4.261972 5.387322 5.901267 6.213969 5.215231 1.561373 2.339779 1.562262 2.339267 0.000000 3.584086 3.583768 3.949609 6.269473 6.270564 7.630784 5.885447 7.631913 5.886532 8.240430 8.329792 8.331517 9.327021 5.504325 4.169670 4.918450 4.641824 5.622611 3.912168 4.566745 4.159142 3.266900 4.882219 6.138252 6.654504 6.889861 6.125073 2.443550 2.809949 2.440090 2.801208 1.213620 0.000000 C10H17B2N4(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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0129,2.062,-.7905;.6201,.6684,1.314;-.035,.8077,-.0072;-2.4276,.5993,-.865;-1.8616,-.6501,1.0176;-3.7085,.0673,-.8766;-2.0573,1.3463,-1.5718;-3.1244,-1.2216,1.063;-1.0637,-.8462,1.7383;-4.0649,-.8612,.0997;-4.4152,.3854,-1.6436;-3.3633,-1.9358,1.8516;-5.0667,-1.2953,.1129;-1.5319,.2333,.0637;.6253,-.0026,-.7516;2.5652,-1.7076,-.6122;3.1766,-1.596,.6945;3.6806,-2.5406,.9526;3.9266,-.7943,.6856;2.431,-1.3578,1.4739;2.3987,-.5849,-1.3721;3.0717,.2532,-1.1908;1.9828,-.7143,-2.3721;1.5778,-2.7492,-.7454;1.3515,-2.9227,-1.8074;1.9554,-3.688,-.3145;.6324,-2.4784,-.2318;1.0299,2.8101,-.6284;1.1047,3.7157,-1.2622;1.6632,1.4106,1.5015;2.2172,1.2708,2.4516;2.1085,2.4769,.4501;3.181,3.042,.5072; 0.7032502 0.3722788 0.2964965 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 325 325 325 325 325 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -659.245458476385 -659.245458476 1 0.7640 6.519382787130e+02 -3.596873611061e+03 1.251158445870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644496 LenY= 1572538430 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. 0.7640 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 2.35D+02 8.84D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 2.79D+01 1.43D+00. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 8.49D-01 1.28D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 2.11D-02 2.96D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 3.26D-04 2.77D-03. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 3.31D-06 1.64D-04. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 3.19D-08 1.21D-05. 66 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 2.72D-10 1.21D-06. 15 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 2.24D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 1.82D-14 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 777 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.588 10.816 230.478 5.618 11.112 147.967 217.471 24.094 203.474 12.404 -8.682 171.989 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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00133 0.00544 0.02738 0.00361 0.00384 -0.00286 -0.00027 -0.00296 -0.00025 0.00395 0.00012 0.00013 -0.00032 -0.01441 -0.01978 0.07968 -0.00658 0.00143 0.00084 0.00471 0.11733 -0.00621 -0.00572 0.00220 0.00180 0.00009 0.00484 -0.00433 -0.00042 -0.00552 -0.00034 0.01481 -0.00121 -0.42927 1.75886 39.26871 4.06001 4.31190 -3.21058 -1.22389 -3.33193 -1.12746 4.44505 0.54098 0.58334 -1.43973 -4.65630 -88.40957 25.74497 -7.39697 6.36967 3.74774 21.05524 131.90438 -27.74208 -25.56463 2.46841 8.06605 0.41809 21.61706 -4.86776 -1.86813 -6.20275 -1.49743 21.25004 -5.40110 -0.15317 0.62760 14.01205 1.44871 1.53859 -1.14562 -0.43671 -1.18891 -0.40231 1.58610 0.19304 0.20815 -0.51373 -1.66148 -31.54673 9.18644 -2.63942 2.27286 1.33729 7.51303 47.06676 -9.89907 -9.12210 0.88079 2.87817 0.14918 7.71351 -1.73694 -0.66659 -2.21329 -0.53432 7.58254 -1.92725 -0.14319 0.58669 13.09863 1.35427 1.43830 -1.07094 -0.40825 -1.11141 -0.37608 1.48271 0.18045 0.19458 -0.48024 -1.55317 -29.49026 8.58760 -2.46736 2.12469 1.25011 7.02327 43.99856 -9.25376 -8.52744 0.82337 2.69055 0.13946 7.21068 -1.62371 -0.62314 -2.06901 -0.49949 7.08825 -1.80161 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 0.021140 0.020423 -0.000288 -0.005070 -0.005531 0.004421 0.001422 0.004905 0.001388 -0.006538 0.000941 0.001099 0.001814 0.003156 0.027680 0.203076 -0.005259 -0.001528 0.000809 -0.004779 0.354152 0.008325 0.001339 -0.002334 -0.001361 -0.003561 0.002942 -0.001421 -0.002558 0.000439 -0.002746 -0.019071 0.003657 -0.016527 0.011015 -0.000047 0.006048 0.005320 -0.003451 -0.000728 -0.004132 -0.000915 0.006975 -0.000359 -0.000615 -0.000477 -0.004449 -0.014071 -0.088230 -0.004337 -0.002137 -0.003774 -0.002971 -0.201051 0.022129 -0.036791 0.012751 0.004807 0.008274 0.001177 0.000288 0.002583 0.000049 -0.000681 0.018385 0.000777 -0.004614 -0.031439 0.000335 -0.000978 0.000211 -0.000970 -0.000694 -0.000772 -0.000473 -0.000437 -0.000582 -0.000484 -0.001337 0.001293 -0.013608 -0.114846 0.009595 0.003665 0.002965 0.007750 -0.153101 -0.030454 0.035452 -0.010417 -0.003446 -0.004713 -0.004120 0.001133 -0.000025 -0.000488 0.003427 0.000686 -0.004434 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 -0.041348 -0.069332 -0.015344 -0.006716 -0.005698 0.003467 -0.000226 0.003763 0.000337 -0.007688 0.000318 0.000400 0.000910 0.006857 -0.017510 -0.302071 -0.001514 -0.002994 0.000265 -0.000440 -0.280309 0.024404 -0.006610 0.014734 0.005958 0.003569 0.006623 -0.008633 -0.001911 -0.006466 -0.000748 -0.023653 0.003569 -0.044128 -0.055292 -0.012240 -0.005582 -0.005985 0.002287 0.000423 0.002504 -0.001238 -0.006634 -0.000058 -0.000185 -0.000402 0.008222 -0.019933 -0.278675 0.008190 0.004919 0.007597 0.000778 -0.336577 -0.005732 0.018904 0.004136 0.003189 -0.001230 -0.002751 -0.011596 0.000526 -0.004883 0.000842 -0.019718 -0.000907 0.031544 0.044992 0.011481 0.013147 0.013852 -0.006201 -0.000458 -0.006462 -0.000468 0.014957 -0.000131 -0.000039 0.000672 -0.013866 0.008641 0.172529 -0.001718 -0.004525 0.001592 -0.001521 0.144858 0.025736 0.015585 0.000424 0.004688 -0.002258 -0.002367 0.008557 -0.002017 0.008030 0.000427 0.040048 0.003811 0.3377 0.8824 -0.3277 0.6224 0.0519 0.781 0.7061 -0.4677 -0.5316 -0.0441 -0.0377 0.0818 -1.7 -1.453 3.153 -0.606 -0.519 1.125 -0.567 -0.485 1.052 1 N 14 0.5153 -0.0361 0.8563 0.5362 0.793 -0.2892 0.6686 -0.6082 -0.4279 -0.0666 -0.0523 0.1189 -2.569 -2.016 4.585 -0.917 -0.719 1.636 -0.857 -0.673 1.529 2 N 14 0.7403 0.6663 0.0888 0.3113 -0.4569 0.8333 0.5958 -0.5893 -0.5457 -0.0156 -0.0105 0.0261 -2.665 -1.803 4.468 -0.951 -0.643 1.594 -0.889 -0.602 1.491 3 B 11 0.1033 -0.5792 0.8086 0.9356 0.3325 0.1186 -0.3375 0.7443 0.5763 -0.0111 -0.0082 0.0193 -1.491 -1.096 2.586 -0.532 -0.391 0.923 -0.497 -0.365 0.863 4 C 13 0.2511 -0.5618 0.7882 0.9165 0.4 -0.0068 -0.3115 0.7241 0.6153 -0.0116 -0.008 0.0195 -1.552 -1.07 2.622 -0.554 -0.382 0.936 -0.518 -0.357 0.875 5 C 13 -0.2803 0.7478 0.6018 0.2346 -0.5546 0.7984 0.9308 0.3649 -0.02 -0.0097 0.004 0.0057 -1.307 0.538 0.769 -0.466 0.192 0.274 -0.436 0.179 0.257 6 C 13 -0.0551 0.6995 0.7125 0.2463 0.701 -0.6692 0.9676 -0.1387 0.2109 -0.0012 -4.0E-4 0.0015 -0.628 -0.197 0.825 -0.224 -0.07 0.294 -0.209 -0.066 0.275 7 H 1 -0.2818 0.7628 0.582 0.141 -0.5671 0.8115 0.9491 0.3108 0.0522 -0.0105 0.0042 0.0063 -1.403 0.561 0.842 -0.501 0.2 0.3 -0.468 0.187 0.281 8 C 13 0.2539 0.6373 0.7276 -0.4114 0.7519 -0.5151 0.8754 0.1685 -0.4531 -0.0013 -8.0E-4 0.0021 -0.701 -0.416 1.117 -0.25 -0.148 0.399 -0.234 -0.139 0.373 9 H 1 0.2003 -0.5506 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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) 0 2-A -659.2454585 0.763968 0. 0.750085 2.489E-9 1.406E-6 0.2690409 0.2851626 -658.9602959 -658.9593517 -659.0223451 9.974389,-6.0033771,-3.9710119,-1.7646607,-0.4732519,1.7598875 C01 [X(C10H17B2N4)] 1.9083564 2.0407383 -0.0350022 -0.8146724 0.6559583 -0.1929451 -0.0185869 0.1531046 -0.3268875 0.0297795 -0.0130418 -0.3841027 -0.7528845 0.6984232 -0.3843252 -0.1154926 0.071316 -0.2103131 -0.1036536 -0.3037501 -0.3798237 0.9987331 0.1714898 0.0367822 0.3317166 -0.6546023 0.4315394 -0.0164197 0.6756179 0.0353279 -0.0760186 0.1149835 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-0.000000619 0.000000346 0.000000103 -0.000000419 -0.000000290 0.000000403 -0.000001639 0.000001501 -0.000000458 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0338,-2.0196,-.8679;-.6573,-.6813,1.275;.0194,-.7969,-.0375;2.4355,-.6493,-.8404;1.8781,.5505,1.0768;3.7355,-.167,-.807;2.052,-1.3548,-1.5819;3.1604,1.0709,1.1681;1.0733,.7505,1.7887;4.1064,.7103,.2102;4.4455,-.4836,-1.5717;3.4096,1.7457,1.9876;5.1234,1.1048,.2592;1.5352,-.2836,.084;-.5942,.0652,-.7635;-2.4707,1.8374,-.5974;-3.1129,1.7013,.692;-3.5861,2.6544,.9757;-3.8924,.9299,.6384;-2.3933,1.4058,1.4761;-2.331,.738,-1.3958;-3.0389,-.0797,-1.2593;-1.8899,.8882,-2.3819;-1.4421,2.8444,-.6721;-1.1874,3.0482,-1.7223;-1.7928,3.7805,-.2135;-.5185,2.5186,-.1509;-1.1073,-2.7324,-.7544;-1.2031,-3.6104,-1.4232;-1.7314,-1.3892,1.4142;-2.2993,-1.2633,2.3579;-2.1947,-2.3979,.3149;-3.2888,-2.923,.3298; Gaussian 16 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C10H17B2N4)] 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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0338,-2.0196,-.8679;-.6573,-.6813,1.275;.0194,-.7969,-.0375;2.4355,-.6493,-.8404;1.8781,.5505,1.0768;3.7355,-.167,-.807;2.052,-1.3548,-1.5819;3.1604,1.0709,1.1681;1.0733,.7505,1.7887;4.1064,.7103,.2102;4.4455,-.4836,-1.5717;3.4096,1.7457,1.9876;5.1234,1.1048,.2592;1.5352,-.2836,.084;-.5942,.0652,-.7635;-2.4707,1.8374,-.5974;-3.1129,1.7013,.692;-3.5861,2.6544,.9757;-3.8924,.9299,.6384;-2.3933,1.4058,1.4761;-2.331,.738,-1.3958;-3.0389,-.0797,-1.2593;-1.8899,.8882,-2.3819;-1.4421,2.8444,-.6721;-1.1874,3.0482,-1.7223;-1.7928,3.7805,-.2135;-.5185,2.5186,-.1509;-1.1073,-2.7324,-.7544;-1.2031,-3.6104,-1.4232;-1.7314,-1.3892,1.4142;-2.2993,-1.2633,2.3579;-2.1947,-2.3979,.3149;-3.2888,-2.923,.3298; chk=10_TS_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 14 12 1 1 1 12 1 1 12 1 1 1 12 1 12 1 11 1 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 11.0093053 1.0078250 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 2 0 1 1 1 0 1 1 0 1 1 1 0 1 0 1 3 1 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "10_TS_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1034.5563829080 33 33 33 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 -0.0249549069 0.000000 2.602262 0.000000 1.478941 1.481254 0.000000 2.824127 3.747156 2.550259 0.000000 3.747319 2.825751 2.551859 2.329322 0.000000 4.200409 4.888382 3.846884 1.387023 2.741105 0.000000 2.302713 3.994503 2.613038 1.092958 3.275507 2.201200 0.000000 4.888685 4.201959 3.848149 2.742021 1.386895 2.400919 3.830787 0.000000 3.994574 2.304141 2.615429 3.275212 1.092918 3.829747 4.092809 2.200825 0.000000 5.075055 5.075776 4.363147 2.396764 2.396240 1.393604 3.420071 1.393746 3.419485 0.000000 4.787332 5.846460 4.694898 2.145317 3.830816 1.090380 2.547087 3.402097 4.917978 2.171529 0.000000 5.847080 4.789382 4.696786 3.831766 2.145628 3.402138 4.919067 1.090414 2.547219 2.171744 4.325609 0.000000 6.134230 6.135040 5.454873 3.392775 3.392329 2.163460 4.344234 2.163508 4.343752 1.091909 2.516844 2.516974 0.000000 2.526124 2.526606 1.604954 1.341148 1.341272 2.376753 2.046864 2.377267 2.046666 2.759558 3.354247 3.354915 3.851466 0.000000 2.161333 2.171821 1.283206 3.113697 3.119908 4.336107 3.112659 4.340392 3.124685 4.843518 5.133449 5.140281 5.900609 2.318170 0.000000 4.570371 3.624762 3.667935 5.505792 4.834379 6.525275 5.622712 5.951010 4.408577 6.721743 7.360043 6.424134 7.677375 4.583728 2.586461 0.000000 5.075335 3.470884 4.072397 6.217567 5.136388 7.255255 6.417705 6.322884 4.430765 7.302963 8.187017 6.650152 8.269272 5.090627 3.337536 1.446892 0.000000 6.153377 4.449134 5.092911 7.104380 5.856091 8.046413 7.375895 6.932526 5.098646 7.971233 8.991250 7.126708 8.875298 5.971171 4.322082 2.094366 1.101309 0.000000 5.085001 3.669806 4.329062 6.687499 5.799526 7.840759 6.744322 7.074072 5.100390 8.013287 8.740852 7.470314 9.025493 5.589160 3.686630 2.090901 1.097914 1.783669 0.000000 4.774414 2.722210 3.600574 5.736433 4.374422 6.726723 6.060807 5.572297 3.541841 6.658265 7.721890 5.835327 7.620536 4.497243 3.170136 2.119400 1.104566 1.797814 1.782032 0.000000 3.627649 3.456762 3.118475 4.995204 4.885177 6.161809 4.860563 6.069588 4.661629 6.634784 6.887917 6.739255 7.644725 4.263877 1.966983 1.365928 2.428646 3.297336 2.571552 2.949236 0.000000 3.598174 3.529433 3.370458 5.519817 5.480038 6.790023 5.258070 6.756277 5.185551 7.337506 7.501743 7.446990 8.386416 4.771582 2.498705 2.106223 2.642887 3.573549 2.312809 3.179021 1.090101 0.000000 3.767255 4.166049 3.461312 4.842376 5.125804 5.936191 4.605365 6.175869 5.117979 6.535010 6.532579 6.921889 7.497245 4.380028 2.230586 2.103085 3.406750 4.155821 3.624110 3.925042 1.090660 1.875426 0.000000 5.067562 4.103455 3.974636 5.222056 4.398176 5.991187 5.538046 5.264476 4.094812 6.009895 6.822616 5.640938 6.855633 4.384112 2.907103 1.441461 2.441167 2.710790 3.374433 2.754857 2.398143 3.383055 2.636474 0.000000 5.267142 4.813943 4.367953 5.251111 4.844571 5.950625 5.468053 5.582770 4.766251 6.101200 6.650196 6.049129 6.894174 4.666448 3.188906 2.092400 3.369026 3.631538 4.168525 3.792236 2.598331 3.664116 2.365213 1.099633 0.000000 6.096131 4.838686 4.926171 6.155832 5.056957 6.818889 6.559433 5.812504 4.626497 6.663823 7.677434 6.004218 7.430851 5.261264 3.942349 2.093405 2.624038 2.428611 3.641350 2.975607 3.308197 4.188918 3.616186 1.099761 1.783006 0.000000 4.619923 3.505980 3.360708 4.385978 3.335267 5.073416 4.863977 4.167744 3.069556 4.978989 5.972660 4.538814 5.830842 3.482108 2.529763 2.115295 2.847692 3.270755 3.811788 2.720309 2.829359 3.785708 3.084832 1.109409 1.788026 1.794483 0.000000 1.293555 2.920248 2.351452 4.110659 4.800297 5.480541 3.544532 6.031070 4.832477 6.321804 6.046316 6.926329 7.387312 3.698890 2.844311 4.771477 5.076632 6.177037 4.807232 4.873808 3.735297 3.320091 4.045965 5.587479 5.861582 6.571136 5.318202 0.000000 2.050938 4.019688 3.366066 4.727243 5.749500 6.051966 3.963436 6.904303 5.875032 7.037585 6.457960 7.848473 8.067701 4.564777 3.783734 5.654040 6.027930 7.119145 5.665476 5.914869 4.492408 3.982883 4.650634 6.502824 6.665346 7.512429 6.296976 1.107897 0.000000 2.913223 1.293845 2.350185 4.795086 4.111489 6.026122 4.826143 5.481039 3.547511 6.319582 6.920163 6.048657 7.385239 3.696210 2.854930 3.873533 3.461409 4.470244 3.263480 2.873011 3.574978 3.251452 4.429653 4.728618 5.461068 5.420188 4.380744 2.626083 3.641921 0.000000 4.013783 2.051266 3.366349 5.746703 4.730988 6.902055 5.870693 6.055820 3.969186 7.038588 7.844891 6.464052 8.069072 4.564453 3.796808 4.286978 3.496610 4.349133 3.210156 2.812631 4.254045 3.877162 5.221382 5.175884 6.039321 5.684076 4.875267 3.642206 4.583394 1.108658 0.000000 2.492356 2.496463 2.754980 5.082447 5.085441 6.434573 4.766675 6.437255 4.771275 7.026873 7.163553 7.167755 8.113417 4.293717 3.129217 4.341297 4.217687 5.281942 3.749857 3.982030 3.574798 2.926617 4.261972 5.387322 5.901267 6.213969 5.215231 1.561373 2.339779 1.562262 2.339267 0.000000 3.584086 3.583768 3.949609 6.269473 6.270564 7.630784 5.885447 7.631913 5.886532 8.240430 8.329792 8.331517 9.327021 5.504325 4.169670 4.918450 4.641824 5.622611 3.912168 4.566745 4.159142 3.266900 4.882219 6.138252 6.654504 6.889861 6.125073 2.443550 2.809949 2.440090 2.801208 1.213620 0.000000 C10H17B2N4(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 0 197.75579999999994 AuxInfo=1/0/N:10,6,8,4,5,28,30,32,3,1,2,14;21,17,24,16/E:(2,3)(4,5)(6,7)(10,11);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.4,10.2,11.2;1.3/rA:33nN2N2B4C3C3C3HC3HC3HHHNHNCHHHC3HHCHHHC3HC3HBH/rB:;s1s2;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s3;;s16;s17;s17;s17;s16;s21;s21;s16;s24;s24;s24;s1;s28;s2;s30;s28s30;s32;/rC:-.0129,2.062,-.7905;.6201,.6684,1.314;-.035,.8077,-.0072;-2.4276,.5993,-.865;-1.8616,-.6501,1.0176;-3.7085,.0673,-.8766;-2.0573,1.3463,-1.5718;-3.1244,-1.2216,1.063;-1.0637,-.8462,1.7383;-4.0649,-.8612,.0997;-4.4152,.3854,-1.6436;-3.3633,-1.9358,1.8516;-5.0667,-1.2953,.1129;-1.5319,.2333,.0637;.6253,-.0026,-.7516;2.5652,-1.7076,-.6122;3.1766,-1.596,.6945;3.6806,-2.5406,.9526;3.9266,-.7943,.6856;2.431,-1.3578,1.4739;2.3987,-.5849,-1.3721;3.0717,.2532,-1.1908;1.9828,-.7143,-2.3721;1.5778,-2.7492,-.7454;1.3515,-2.9227,-1.8074;1.9554,-3.688,-.3145;.6324,-2.4784,-.2318;1.0299,2.8101,-.6284;1.1047,3.7157,-1.2622;1.6632,1.4106,1.5015;2.2172,1.2708,2.4516;2.1085,2.4769,.4501;3.181,3.042,.5072; 0.7032502 0.3722788 0.2964965 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 824 824 824 824 824 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -659.615339163290 -659.782621812588 -0.167282649298 -659.955946066068 -0.173324253479 -659.956188718681 -0.000242652613 -659.956238937600 -0.000050218920 -659.956254703194 -0.000015765593 -659.956255776046 -0.000001072852 -659.956256209475 -0.000000433429 -659.956256397977 -0.000000188502 -659.956256508123 -0.000000110146 -659.956256572260 -0.000000064137 -659.956256594865 -0.000000022605 -659.956256600035 -0.000000005170 -659.956256600767 -0.000000000732 -659.956256600955 -0.000000000188 -659.956256600996 -0.000000000041 -659.956256601 16 0.7643 6.562701746739e+02 -3.602547774583e+03 1.251789915307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571464960 LenY= 1570773568 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. 0.7643 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 N N B C C C H C H C H H H N H N C H H H C H H C H H H C H C H B H 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 14 13 1 1 1 13 1 1 13 1 1 1 13 1 13 1 11 1 -0.00376 -0.00085 0.01952 0.00123 0.00140 -0.00142 -0.00024 -0.00144 -0.00022 0.00133 0.00011 0.00011 -0.00030 -0.00963 -0.02182 0.04198 -0.00413 0.00146 0.00076 0.00499 0.04515 -0.00615 -0.00567 0.00324 0.00169 0.00008 0.00510 -0.00436 -0.00039 -0.00458 -0.00035 0.00452 -0.00132 -1.21508 -0.27457 28.00589 1.38835 1.57669 -1.59576 -1.08170 -1.61819 -1.00563 1.49832 0.47784 0.50882 -1.32220 -3.11158 -97.52173 13.56306 -4.64441 6.51179 3.40593 22.29773 50.75595 -27.46773 -25.33259 3.64468 7.56885 0.34655 22.78784 -4.89746 -1.75691 -5.14906 -1.54399 6.47747 -5.90252 -0.43357 -0.09797 9.99320 0.49540 0.56260 -0.56941 -0.38598 -0.57741 -0.35883 0.53464 0.17051 0.18156 -0.47179 -1.11029 -34.79818 4.83964 -1.65724 2.32357 1.21532 7.95638 18.11099 -9.80117 -9.03930 1.30051 2.70076 0.12366 8.13127 -1.74754 -0.62691 -1.83731 -0.55093 2.31132 -2.10617 -0.40531 -0.09159 9.34176 0.46310 0.52593 -0.53229 -0.36082 -0.53977 -0.33544 0.49979 0.15939 0.16973 -0.44104 -1.03791 -32.52975 4.52415 -1.54921 2.17210 1.13610 7.43772 16.93036 -9.16225 -8.45004 1.21573 2.52470 0.11560 7.60121 -1.63362 -0.58604 -1.71754 -0.51502 2.16065 -1.96887 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 0.020098 0.023318 -0.000565 -0.004762 -0.005196 0.004250 0.001529 0.004648 0.001347 -0.006277 0.000941 0.001060 0.001690 0.002925 0.028027 0.214299 -0.005314 -0.001449 0.000757 -0.004855 0.367728 0.007856 0.004644 -0.002325 -0.001367 -0.003625 0.002711 -0.001456 -0.002550 0.000776 -0.002806 -0.020095 0.003704 -0.019847 0.012700 -0.000051 0.005809 0.004969 -0.003322 -0.000812 -0.003911 -0.000851 0.006696 -0.000375 -0.000599 -0.000431 -0.004337 -0.014737 -0.089212 -0.004217 -0.002060 -0.003574 -0.002754 -0.206197 0.022121 -0.037613 0.012782 0.004721 0.008314 0.001358 0.000185 0.002592 0.000215 -0.000696 0.019419 0.000743 -0.000251 -0.036018 0.000616 -0.001047 0.000227 -0.000928 -0.000717 -0.000737 -0.000497 -0.000419 -0.000566 -0.000461 -0.001259 0.001412 -0.013291 -0.125087 0.009530 0.003510 0.002816 0.007609 -0.161531 -0.029977 0.032969 -0.010457 -0.003353 -0.004689 -0.004069 0.001271 -0.000042 -0.000991 0.003502 0.000677 -0.004448 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 -0.043084 -0.075579 -0.016171 -0.006379 -0.005273 0.003253 -0.000270 0.003552 0.000394 -0.007454 0.000299 0.000402 0.000821 0.006966 -0.017422 -0.323230 -0.001466 -0.002923 0.000202 -0.000198 -0.294374 0.021748 -0.007544 0.014943 0.005821 0.003535 0.006650 -0.008179 -0.001954 -0.007594 -0.000904 -0.025737 0.003451 -0.049384 -0.058004 -0.012859 -0.005222 -0.005764 0.002188 0.000493 0.002304 -0.001335 -0.006419 -0.000029 -0.000204 -0.000401 0.008370 -0.020598 -0.292175 0.008205 0.004991 0.007453 0.000981 -0.347449 -0.007394 0.017717 0.004654 0.003297 -0.001191 -0.002334 -0.011714 0.000516 -0.005211 0.000855 -0.021364 -0.001051 0.035947 0.047038 0.011984 0.012601 0.013135 -0.005886 -0.000391 -0.006122 -0.000497 0.014381 -0.000139 -0.000071 0.000678 -0.013882 0.008434 0.182698 -0.001460 -0.004594 0.001631 -0.001487 0.150052 0.027421 0.015481 0.000623 0.004649 -0.002255 -0.002418 0.008273 -0.001983 0.008677 0.000415 0.042605 0.003845 0.3097 0.8871 -0.3422 0.6565 0.0608 0.7519 0.6879 -0.4575 -0.5635 -0.0488 -0.0405 0.0892 -1.88 -1.56 3.441 -0.671 -0.557 1.228 -0.627 -0.52 1.148 1 N 14 0.5045 -0.0293 0.8629 0.5403 0.7902 -0.2891 0.6735 -0.6121 -0.4145 -0.0715 -0.0562 0.1277 -2.758 -2.167 4.925 -0.984 -0.773 1.757 -0.92 -0.723 1.643 2 N 14 0.7456 0.6591 0.0984 0.3036 -0.4674 0.8303 0.5932 -0.5892 -0.5486 -0.0166 -0.0108 0.0274 -2.835 -1.855 4.69 -1.011 -0.662 1.673 -0.946 -0.619 1.564 3 B 11 0.0821 -0.5844 0.8073 0.9385 0.318 0.1348 -0.3355 0.7465 0.5746 -0.0107 -0.0077 0.0184 -1.436 -1.03 2.466 -0.512 -0.367 0.88 -0.479 -0.343 0.822 4 C 13 0.275 -0.5539 0.7858 0.9097 0.4145 -0.0262 -0.3112 0.7221 0.6179 -0.011 -0.0074 0.0185 -1.483 -0.997 2.48 -0.529 -0.356 0.885 -0.495 -0.333 0.827 5 C 13 -0.2778 0.7487 0.6019 0.2064 -0.5654 0.7986 0.9382 0.346 0.0025 -0.0093 0.0038 0.0055 -1.243 0.51 0.732 -0.443 0.182 0.261 -0.414 0.17 0.244 6 C 13 -0.0535 0.7226 0.6892 -0.2558 -0.6771 0.69 0.9653 -0.1394 0.221 -0.0012 -5.0E-4 0.0017 -0.621 -0.275 0.897 -0.222 -0.098 0.32 -0.207 -0.092 0.299 7 H 1 -0.2791 0.7638 0.582 0.1635 -0.5595 0.8126 0.9462 0.322 0.0313 -0.0099 0.0039 0.0059 -1.325 0.529 0.796 -0.473 0.189 0.284 -0.442 0.176 0.266 8 C 13 0.3118 0.5299 0.7886 -0.3987 0.8264 -0.3976 0.8624 0.1904 -0.469 -0.0014 -8.0E-4 0.0022 -0.725 -0.428 1.152 -0.259 -0.153 0.411 -0.242 -0.143 0.384 9 H 1 0.2003 -0.5504 0.8105 0.921 0.388 0.0359 -0.3342 0.7393 0.5846 -0.0118 -0.0097 0.0214 -1.579 -1.297 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5.55951 5.57916 5.59394 5.59717 5.63701 5.64978 5.66929 5.70597 5.71036 5.71907 5.72346 5.73910 5.74931 5.75225 5.76132 5.78150 5.78767 5.81129 5.81515 5.82690 5.83919 5.91552 6.02762 6.04448 6.05965 6.08053 6.13731 6.17435 6.23305 6.24137 6.26657 6.27830 6.31949 6.81240 15.71531 16.18710 23.04209 23.20228 23.24432 23.32571 23.48648 23.49901 23.61025 23.70227 23.73261 23.86109 32.60901 32.67345 33.02089 33.05040 2-A. -4.6118 -5.2414 -0.3552 6.9905 -77.8823 -99.6296 -97.2977 -0.8961 1.3584 -2.6602 13.7209 -8.0264 -5.6945 -0.8961 1.3584 -2.6602 -96.9716 -52.2132 -7.7820 -9.5593 -35.7317 -1.4813 -13.4130 -14.7321 4.9923 4.6155 -2973.5919 -1647.1397 -642.2558 5.2978 72.6107 -85.1596 -12.3114 -3.4551 -10.4200 -837.6065 -638.8305 -377.1619 -66.5463 -16.0983 -7.4310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 BPR 2024-07-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-659.9562566 S2=0.76431 S2-1=0. S2A=0.750098 RMSD=6.359e-09 Dipole=1.8935657,1.9944251,-0.0266977 Quadrupole=10.1603676,-6.0386373,-4.1217303,-1.2923307,-0.6832605,1.9220271 PG=C01 [X(C10H17B2N4)] 0 -0.0338024925 -2.0195709681 -0.8678891702 0 -0.6572929113 -0.6813291611 1.2750378881 0 0.0193736187 -0.7968798598 -0.0375487071 0 2.4354662432 -0.6492969748 -0.8403792558 0 1.8780695924 0.5505378268 1.0767664773 0 3.7355062886 -0.1669935117 -0.807041782 0 2.0520377256 -1.3547740326 -1.5818924301 0 3.1603952556 1.0708950028 1.1681266517 0 1.0733270505 0.7505082119 1.788715083 0 4.1064231652 0.7103297657 0.2102379057 0 4.4454739841 -0.4835631865 -1.5716714057 0 3.4096325827 1.745725191 1.9875702108 0 5.1234260059 1.1047560561 0.2592096803 0 1.5351783263 -0.2836114734 0.0839766453 0 -0.5941577643 0.0652449587 -0.7634537212 0 -2.4707455856 1.8374291166 -0.5974325596 0 -3.1129404442 1.7012871524 0.6919658766 0 -3.5861110969 2.6544221123 0.9757337851 0 -3.8924046087 0.9299380478 0.6383718215 0 -2.3932923984 1.4058467123 1.4761134149 0 -2.3309781618 0.7379814863 -1.3958312228 0 -3.0388742277 -0.0796794483 -1.2593224184 0 -1.8898573402 0.8881683035 -2.3819320563 0 -1.4420775965 2.8444417307 -0.672112156 0 -1.1873985697 3.0481741997 -1.7222670626 0 -1.7928335124 3.7804659592 -0.2135228295 0 -0.5185297505 2.5185636501 -0.1509098913 0 -1.1072509565 -2.7323893193 -0.7543805268 0 -1.2030515541 -3.6104396844 -1.4231743219 0 -1.7313597397 -1.3891840883 1.4141668396 0 -2.2993443656 -1.2633255587 2.3579228612 0 -2.1947419974 -2.39793512 0.3149126417 0 -3.288774765 -2.9230480969 0.3298417345