Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 23-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 67 68 316 (5D, 7F) def2SVP 90 90 C1[X(C11H16BINO2)] C1[X(C11H16BINO2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput IOP(1/8=4) 315.83866999999987 0 2 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.4616,1.8307,.0869;-2.6301,.8362,.1182;-3.0447,.222,1.2838;-2.9911,.4229,-1.1493;-3.8931,-.888,1.1656;-2.722,.5835,2.2642;-3.844,-.6836,-1.2504;-2.6049,.9247,-2.0399;-4.288,-1.3373,-.0972;-4.2488,-1.4013,2.0634;-4.1547,-1.0429,-2.2352;-4.9494,-2.2023,-.1837;1.5133,-.7886,-.8664;1.8252,-1.4772,.5225;.3758,-1.3305,-1.3408;2.683,-.313,-1.3417;.4412,-1.6215,1.0464;2.8429,-.5392,1.0599;2.433,-2.8064,.2598;-.3767,-1.865,-.2523;3.5221,.0072,-.2369;.15,-.67,1.5087;.3726,-2.4453,1.77;2.3239,.269,1.5885;3.5378,-1.061,1.7321;1.7414,-3.4255,-.3235;3.3607,-2.6817,-.3113;2.65,-3.2965,1.2188;-.5512,-2.9358,-.4406;-1.3462,-1.3578,-.1924;3.6205,1.1,-.1658;4.5129,-.4389,-.4107; /usr/local/CompChem/Gaussian/g16/g16 Output=88_PhI_TS.log chk=88_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,8=4,10=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=1,8=4,10=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=1,8=4,11=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 32 127 12 12 12 12 1 12 1 12 1 1 1 11 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 0 1 0 1 1 1 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 9 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 13 22 24 3 4 30 5 6 7 8 30 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 21 24 25 26 27 28 29 30 31 32 2.9792 2.8935 2.8569 1.3812 1.3812 2.5611 1.4021 1.0936 1.4007 1.0927 2.6062 1.3973 1.0937 1.398 1.0933 1.0924 1.5813 1.3464 1.3492 1.4868 1.4848 1.4849 1.4272 1.4238 1.554 1.0972 1.0986 1.5625 1.0963 1.0987 1.0963 1.0965 1.0986 1.1012 1.0957 1.0995 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 13 22 3 3 2 2 5 2 2 7 7 8 3 3 9 4 4 9 5 5 7 1 1 1 14 14 15 13 13 13 17 17 18 13 13 14 14 14 20 20 22 14 14 14 21 21 24 14 14 14 26 26 27 15 15 15 17 17 29 16 16 16 18 18 31 1 1 2 4 1 1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 24 30 30 22 24 24 4 30 5 6 6 7 8 8 30 30 9 10 10 9 11 11 7 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 17 18 20 20 55.6247 57.1424 48.6598 124.2582 82.6386 117.5464 121.4006 121.0526 117.5025 121.2021 121.2772 82.5927 112.9505 120.1201 119.9445 119.9352 120.2131 119.8469 119.937 120.3562 119.8248 119.8189 99.8728 99.6936 96.247 107.5066 106.9743 138.6136 99.6828 100.2488 108.3724 124.8733 110.8862 110.4227 109.1138 108.4744 102.1604 108.1431 111.2854 110.3851 113.5792 110.8651 102.6203 108.4064 110.7856 110.3767 113.513 110.7656 109.9607 109.6751 109.0159 108.7106 109.6995 109.7684 107.5299 108.4969 109.5595 112.253 110.3357 108.621 108.0102 109.051 108.4777 109.439 112.3762 109.4224 120.9213 117.2672 147.8574 148.7175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 22 22 22 24 24 24 13 24 13 22 4 4 30 30 3 3 3 2 2 6 6 2 2 8 8 30 30 7 8 3 3 10 10 4 4 11 11 1 1 1 15 15 15 16 16 16 1 14 16 1 14 15 13 13 13 18 18 18 19 19 19 13 13 13 17 17 17 19 19 19 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 22 22 22 23 23 23 14 20 23 14 14 14 24 24 24 25 25 25 14 21 25 15 15 17 17 29 29 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 22 22 24 24 3 3 3 3 4 4 30 5 5 5 5 7 7 7 7 7 7 30 30 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 30 30 30 30 30 30 14 15 16 14 15 16 17 17 18 18 5 6 5 6 7 8 20 9 10 9 10 9 11 9 11 9 11 20 20 7 12 7 12 5 12 5 12 17 18 19 17 18 19 17 18 19 20 20 20 21 21 21 20 22 23 20 22 23 20 22 23 21 24 25 21 24 25 21 24 25 26 27 28 26 27 28 26 27 28 17 29 30 18 31 32 15 29 30 15 29 30 15 29 30 1 1 1 16 31 32 16 31 32 16 31 32 1 1 1 2 4 2 4 2 4 -31.9528 77.893 -140.4436 27.3253 137.171 -81.1655 -8.1954 -82.3103 15.0858 85.9987 -0.3803 179.4029 -68.2487 111.5346 0.6691 -177.7932 -113.9613 0.0978 -179.7137 -179.6862 0.5023 -0.6776 179.9518 177.7836 -1.5871 65.3813 -113.9894 122.8486 1.9513 -0.1368 -179.9757 179.6747 -0.1642 0.4356 -179.7255 179.8057 -0.3554 66.6513 -61.6854 -177.3878 -36.8877 -165.2244 79.0733 166.358 38.0213 -77.6811 -80.3543 23.3124 168.4953 73.2045 -29.138 -174.4355 33.3454 -83.1148 154.8862 143.1561 26.696 -95.3031 -80.6926 162.8473 40.8482 -29.6692 87.1103 -151.1548 -139.2017 -22.4222 99.3127 84.4796 -158.7409 -37.0059 -59.449 60.0439 -179.7473 48.9978 168.4907 -71.3005 -168.3369 -48.844 71.3647 -0.8823 -122.5131 119.0509 9.177 -109.6717 131.2297 -22.8004 96.4564 -142.2394 92.0275 -148.7158 -27.4115 -142.7491 -23.4923 97.8119 50.6183 -60.3742 172.8753 15.4632 134.0647 -104.1568 -99.8988 18.7028 140.4812 135.0672 -106.3313 15.4472 -58.8465 52.8226 179.4062 -60.4212 0.656 57.7802 118.8574 -178.7802 -117.7029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 333 A 316 A 554 333 1341.5991520526 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 55 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00183 0.00002 0.00253 0.00282 0.00306 0.00464 0.00517 0.00754 0.00936 0.01193 0.01284 0.01370 0.01570 0.01598 0.01759 0.01855 0.02082 0.02358 0.02453 0.02469 0.02657 0.02912 0.03093 0.03303 0.03395 0.03692 0.03745 0.04068 0.04417 0.04494 0.04620 0.04744 0.04845 0.05039 0.05267 0.06032 0.06342 0.06762 0.07450 0.07625 0.08099 0.08776 0.09435 0.09911 0.10409 0.10946 0.11057 0.11272 0.11848 0.12093 0.12542 0.13277 0.13374 0.15590 0.17390 0.17746 0.18232 0.19378 0.22011 0.22702 0.23152 0.23635 0.23972 0.27961 0.30030 0.31359 0.32387 0.32830 0.34067 0.34267 0.34403 0.34637 0.34746 0.35078 0.35571 0.35694 0.35694 0.35880 0.35945 0.36141 0.36295 0.36332 0.36482 0.38988 0.40187 0.42135 0.43354 0.47069 0.48374 0.51929 1.289877740e-10 0.00000000e+00 Linear search 1 2 0.00033091 0.00000039 0.00000011 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 5.72679 5.44967 5.41747 2.60903 2.61027 5.08733 2.65005 2.06701 2.64699 2.06494 4.92823 2.63977 2.06691 2.64171 2.06593 2.06422 2.97989 2.53845 2.54456 2.81011 2.80697 2.80491 2.69917 2.69123 2.93949 2.07097 2.07573 2.94906 2.07242 2.07613 2.07230 2.07263 2.07606 2.07966 2.07383 2.07743 2.07956 0.97242 0.98469 0.83677 2.16860 1.57574 2.05198 2.12000 2.11120 2.05043 2.11659 2.11596 1.47313 1.84619 2.09643 2.09314 2.09357 2.09863 2.09111 2.09340 2.10022 2.09168 2.09126 1.72688 1.71166 1.67978 1.88218 1.87639 2.42664 1.74411 1.75046 1.88967 2.16670 1.93766 1.93466 1.89975 1.89599 1.79131 1.88900 1.94106 1.92259 1.98213 1.93144 1.79357 1.88852 1.93416 1.92439 1.98179 1.93487 1.91601 1.91513 1.90335 1.89901 1.91457 1.91576 1.87958 1.89311 1.90937 1.96235 1.91685 1.90188 1.88381 1.90164 1.89376 1.91170 1.96235 1.90955 2.10053 2.06981 2.44336 2.96663 -0.53176 1.38124 -2.43208 0.49160 2.40459 -1.40873 -0.18842 -1.46860 0.24773 1.50158 0.00791 -3.13351 -1.17352 1.96824 0.00092 -3.11923 -0.99547 -0.00587 -3.13717 3.13555 0.00425 -0.01185 3.13990 3.10831 -0.02313 1.27437 -1.85707 -2.30240 1.87043 -0.00472 -3.13791 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-0.00006 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00005 -0.00006 -0.00005 0.00049 0.00306 0.00049 0.00306 0.00052 0.00309 5.72702 5.44969 5.41743 2.60903 2.61031 5.08708 2.65005 2.06702 2.64698 2.06494 4.92814 2.63977 2.06691 2.64172 2.06593 2.06422 2.97988 2.53843 2.54455 2.81011 2.80697 2.80491 2.69917 2.69123 2.93947 2.07096 2.07573 2.94906 2.07242 2.07613 2.07230 2.07263 2.07606 2.07966 2.07383 2.07742 2.07956 0.97238 0.98466 0.83676 2.16859 1.57561 2.05198 2.12001 2.11120 2.05043 2.11657 2.11597 1.47305 1.84634 2.09643 2.09314 2.09357 2.09862 2.09112 2.09340 2.10022 2.09167 2.09126 1.72687 1.71162 1.67973 1.88219 1.87640 2.42666 1.74411 1.75046 1.88967 2.16668 1.93768 1.93466 1.89977 1.89599 1.79131 1.88899 1.94108 1.92259 1.98214 1.93144 1.79358 1.88851 1.93416 1.92439 1.98179 1.93487 1.91602 1.91513 1.90335 1.89901 1.91456 1.91576 1.87957 1.89309 1.90935 1.96235 1.91690 1.90187 1.88380 1.90163 1.89376 1.91170 1.96235 1.90955 2.10064 2.06986 2.44358 2.96678 -0.53179 1.38121 -2.43211 0.49157 2.40458 -1.40875 -0.18838 -1.46856 0.24777 1.50158 0.00793 -3.13349 -1.17347 1.96829 0.00090 -3.11925 -0.99627 -0.00588 -3.13718 3.13554 0.00425 -0.01185 3.13989 3.10831 -0.02313 1.27423 -1.85721 -2.30570 1.86713 -0.00472 -3.13791 3.12657 -0.00662 0.01386 -3.13613 -3.13789 -0.00470 1.13448 -1.09350 -3.12087 -0.63758 -2.86557 1.39025 2.87109 0.64310 -1.38426 -1.34318 0.43976 3.03206 1.28867 -0.48192 -3.07535 0.54223 -1.49044 2.66759 2.45772 0.42505 -1.70011 -1.44908 2.80143 0.67628 -0.51188 1.52371 -2.63469 -2.42420 -0.38861 1.73617 1.48149 -2.76610 -0.64132 -1.04171 1.04450 -3.13973 0.85631 2.94252 -1.24171 -2.94573 -0.85952 1.23943 -0.07262 -2.20063 2.01006 0.13566 -1.93889 2.26659 -0.33722 1.74726 -2.41508 1.67122 -2.52749 -0.40664 -2.43438 -0.34990 1.77094 0.94061 -1.00513 3.07168 0.27949 2.34762 -1.80859 -1.73032 0.33781 2.46478 2.36957 -1.84548 0.28149 -1.01114 0.93791 -3.13548 -1.88461 -1.71442 0.17487 0.34506 2.33154 2.50173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001449 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.151993e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 9 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 13 22 24 3 4 30 5 6 7 8 30 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 21 24 25 26 27 28 29 30 31 32 3.0305 2.8838 2.8668 1.3806 1.3813 2.6921 1.4023 1.0938 1.4007 1.0927 2.6079 1.3969 1.0938 1.3979 1.0932 1.0923 1.5769 1.3433 1.3465 1.487 1.4854 1.4843 1.4283 1.4241 1.5555 1.0959 1.0984 1.5606 1.0967 1.0986 1.0966 1.0968 1.0986 1.1005 1.0974 1.0993 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 13 22 3 3 2 2 5 2 2 7 7 8 3 3 9 4 4 9 5 5 7 1 1 1 14 14 15 13 13 13 17 17 18 13 13 14 14 14 20 20 22 14 14 14 21 21 24 14 14 14 26 26 27 15 15 15 17 17 29 16 16 16 18 18 31 1 1 2 4 1 1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 24 30 30 22 24 24 4 30 5 6 6 7 8 8 30 30 9 10 10 9 11 11 7 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 17 18 20 20 55.7156 56.4184 47.9434 124.2516 90.283 117.5698 121.4673 120.9629 117.4808 121.2718 121.2358 84.4039 105.7788 120.1165 119.928 119.9529 120.2425 119.8119 119.943 120.3335 119.8442 119.8206 98.943 98.0706 96.2444 107.8407 107.5092 139.0365 99.9303 100.294 108.2698 124.1426 111.0198 110.8478 108.8477 108.6324 102.6347 108.2319 111.2148 110.1564 113.5679 110.6633 102.7642 108.2042 110.819 110.2593 113.5482 110.8598 109.7795 109.729 109.0541 108.8053 109.6966 109.7652 107.6922 108.467 109.399 112.4341 109.8274 108.9694 107.9341 108.9558 108.5045 109.5323 112.4341 109.4089 120.3513 118.5913 139.9942 169.9751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 22 22 22 24 24 24 13 24 13 22 4 4 30 30 3 3 3 2 2 6 6 2 2 8 8 30 30 7 8 3 3 10 10 4 4 11 11 1 1 1 15 15 15 16 16 16 1 14 16 1 14 15 13 13 13 18 18 18 19 19 19 13 13 13 17 17 17 19 19 19 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 22 22 22 23 23 23 14 20 23 14 14 14 24 24 24 25 25 25 14 21 25 15 15 17 17 29 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 13 13 13 13 13 13 22 22 24 24 3 3 3 3 4 4 30 5 5 5 5 7 7 7 7 7 7 30 30 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 30 30 30 30 30 14 15 16 14 15 16 17 17 18 18 5 6 5 6 7 8 20 9 10 9 10 9 11 9 11 9 11 20 20 7 12 7 12 5 12 5 12 17 18 19 17 18 19 17 18 19 20 20 20 21 21 21 20 22 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0284018921 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 0 315.83866999999987 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2.960562 3.238302 2.070205 4.271222 2.186772 4.396434 4.102983 1.097423 5.000193 2.342619 2.845241 4.304137 5.223389 3.776892 4.912004 4.696580 1.789030 0.000000 3.315177 6.291429 6.633236 6.978399 7.630820 6.390688 7.936018 6.988536 8.223121 8.144935 8.642231 9.109595 2.924761 3.219835 4.222981 2.062476 4.352727 2.188855 4.117547 4.962822 1.099326 4.235217 5.188133 2.333835 2.873467 4.916930 3.813980 4.718559 5.836203 5.465222 0.000000 4.724174 7.282417 7.432549 7.894518 8.199949 7.215802 8.625089 8.012439 8.758474 8.577363 9.282253 9.504835 3.046308 3.026173 4.328463 2.057659 4.478080 2.226465 3.231555 5.099392 1.100456 4.761186 5.091546 3.048877 2.436088 4.087980 2.541215 3.788871 5.705337 5.892772 1.795424 0.000000 C11H16BINO2(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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.5121,-1.8642,-.0543;-2.633,-.8229,-.4386;-2.8278,.1009,-1.446;-3.1943,-.7306,.8201;-3.642,1.2071,-1.1636;-2.366,-.0215,-2.43;-4.0139,.3746,1.0829;-2.9905,-1.4803,1.5885;-4.2287,1.3421,.0969;-3.8257,1.9606,-1.9349;-4.479,.4848,2.0661;-4.865,2.2038,.3109;1.7019,.7498,.9128;1.6103,1.5723,-.4295;.6875,1.1377,1.7033;2.9664,.3015,1.0277;.1333,1.6405,-.5881;2.5055,.7648,-1.2972;2.1828,2.9204,-.1891;-.3672,1.6454,.8847;3.5184,.1574,-.2772;-.1994,.7287,-1.0969;-.1647,2.5321,-1.1562;1.9086,-.0308,-1.7592;2.9784,1.3943,-2.0635;1.6196,3.4268,.604;3.2296,2.8276,.1247;2.1236,3.5059,-1.1168;-.6264,2.6553,1.2368;-1.2475,.9972,.9809;3.6576,-.9121,-.49;4.4944,.6651,-.3016; 0.5095773 0.2890548 0.2172532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 332 332 332 332 332 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 32 MxSgA2= 32. 1 0.7624 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9621 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 3.39D-14 1.01D-09 XBig12= 1.94D-01 1.45D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.01D-09 XBig12= 2.62D-02 3.31D-02. 93 vectors produced by pass 2 Test12= 3.39D-14 1.01D-09 XBig12= 7.98D-04 7.43D-03. 93 vectors produced by pass 3 Test12= 3.39D-14 1.01D-09 XBig12= 1.10D-05 6.52D-04. 93 vectors produced by pass 4 Test12= 3.39D-14 1.01D-09 XBig12= 1.16D-07 5.55D-05. 93 vectors produced by pass 5 Test12= 3.39D-14 1.01D-09 XBig12= 1.22D-09 4.51D-06. 93 vectors produced by pass 6 Test12= 3.39D-14 1.01D-09 XBig12= 1.27D-11 6.02D-07. 57 vectors produced by pass 7 Test12= 3.39D-14 1.01D-09 XBig12= 1.02D-13 2.86D-08. 10 vectors produced by pass 8 Test12= 3.39D-14 1.01D-09 XBig12= 7.77D-16 3.25D-09. 1 vectors produced by pass 9 Test12= 3.39D-14 1.01D-09 XBig12= 1.71D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 719 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 187.139 -21.527 190.411 -0.556 0.455 187.293 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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00005 0.61446 0.00137 -0.00085 0.05449 0.00929 0.05374 0.00927 -0.01134 0.00197 0.00189 0.00092 -0.00018 -0.00027 -0.00037 0.00024 -0.00012 0.00072 -0.00000 -0.00064 0.00160 0.00000 -0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00002 0.00004 0.04642 690.76624 1.53582 -0.95597 61.26055 41.53140 60.40964 41.43379 -12.74292 8.81736 8.46636 4.11388 -0.25929 -0.08631 0.22213 -0.14835 -0.13681 0.80959 -0.00342 -0.72334 1.80208 0.00857 -0.00820 -0.11211 0.09968 0.02150 0.00416 -0.01236 0.01240 0.16670 -0.10543 0.18061 0.01656 246.48257 0.54802 -0.34112 21.85929 14.81944 21.55566 14.78461 -4.54699 3.14625 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0.000031169 0.000020697 0.000016386 -0.000036502 0.000047786 -0.000037220 -0.000035237 0.000265076 -0.000092495 0.000127901 0.000032861 0.000018314 0.000002563 0.000019650 0.000050305 -0.000011598 -0.000002472 -0.000003896 0.000002117 0.000017111 0.000008323 -0.000017889 -0.000025651 -0.000026718 0.000018118 -0.000049470 -0.000020885 -0.000019090 -0.000000666 0.000007253 0.000004754 -0.000016935 -0.000032348 0.000038279 0.000002388 -0.000001368 -0.000004458 -0.000001434 -0.000001139 0.000000087 -0.000000719 -0.000000381 0.000000367 0.000000026 -0.000000685 -0.000001498 0.000001377 -0.000000328 0.000000681 -0.000011603 -0.000000709 -0.000011245 0.000005928 -0.000004184 -0.000016546 -0.000004046 -0.000008016 0.000008218 0.000265076 0.000051840 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7625 0.7624 0.7625 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7625 0.7624 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 0.7625 open 1 1 1 -955.957685622879 -955.957686330667 -0.000000707788 -955.957686379575 -0.000000048909 -955.957686383724 -0.000000004149 -955.957686385319 -0.000000001595 -955.957686385558 -0.000000000239 -955.957686385664 -0.000000000106 -955.957686385667 -0.000000000003 -955.957686385678 -0.000000000011 -955.957686386 9 0.7625 7.648326106009e+02 -4.842672044905e+03 1.780721385602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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. 0.7625 (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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00004 0.61028 0.00270 -0.00043 0.05480 0.00945 0.05396 0.00937 -0.01169 0.00199 0.00190 0.00096 -0.00011 -0.00029 -0.00034 0.00086 -0.00087 -0.00017 -0.00004 -0.00059 0.00090 0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00001 0.00002 0.03410 686.07046 3.03463 -0.48390 61.61084 42.25238 60.65832 41.90485 -13.13922 8.91602 8.50489 4.30472 -0.15368 -0.09244 0.20336 -0.51884 -0.97356 -0.18697 -0.04572 -0.66381 1.01717 0.17013 -0.00115 0.04110 0.00014 -0.00176 -0.02100 -0.01210 0.00753 0.21135 -0.03259 0.09446 0.01217 244.80700 1.08283 -0.17267 21.98428 15.07670 21.64440 14.95269 -4.68840 3.18146 3.03476 1.53603 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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)|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)|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) 0 2-A -955.9576864 0.762494 0. 0.750091 7.668E-9 1.346E-6 5.6607607,-2.7315277,-2.929233,-3.460043,9.009242,-3.2315349 C01 [X(C11H16B1I1N1O2)] 1.3030464 -3.7338229 1.8431129 -0.000000576 0.000000770 -0.000000558 0.000002856 0.000001398 0.000006703 -0.000001253 0.000000320 0.000001377 -0.000003889 -0.000002471 -0.000003384 0.000001019 -0.000000215 0.000002782 0.000000427 -0.000000404 0.000001101 -0.000000911 -0.000000860 0.000000636 -0.000001122 -0.000000192 0.000001445 -0.000000281 -0.000001092 0.000000573 0.000000965 -0.000000648 0.000001479 -0.000001013 -0.000000561 0.000001820 0.000000217 -0.000000735 0.000001796 0.000000210 -0.000000829 -0.000001275 0.000000288 0.000000094 -0.000001070 -0.000000767 0.000001209 0.000000224 -0.000001182 0.000000685 -0.000001103 0.000001301 0.000000173 -0.000000135 0.000000220 0.000000283 -0.000001068 0.000000617 0.000000493 -0.000001139 -0.000000102 0.000000479 0.000002802 -0.000000258 0.000000632 -0.000001478 0.000001615 -0.000001565 -0.000000108 0.000000569 0.000000121 0.000000012 0.000000007 0.000000338 -0.000000854 0.000000808 0.000000492 -0.000001319 0.000000259 0.000000288 -0.000000829 0.000000310 0.000000528 -0.000001519 0.000000926 0.000000359 -0.000001070 0.000000008 0.000000004 -0.000000190 -0.000000840 -0.000000480 -0.000002262 -0.000000322 0.000000614 -0.000001483 -0.000000107 0.000000770 -0.000001906 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.5188,1.8415,-.4915;-2.5852,.8332,.1955;-2.7233,.1078,1.3621;-3.1861,.5001,-1.0028;-3.5193,-1.0459,1.3187;-2.2319,.4179,2.2888;-3.9867,-.649,-1.0269;-3.0266,1.0986,-1.903;-4.1446,-1.4216,.1274;-3.6585,-1.6471,2.2217;-4.4818,-.9471,-1.955;-4.7665,-2.3192,.0995;1.739,-.8844,-1.0056;1.7127,-1.4465,.4674;.7083,-1.4296,-1.6727;2.9876,-.4426,-1.2484;.244,-1.5106,.6912;2.6166,-.477,1.1377;2.3096,-2.8055,.4576;-.3055,-1.7962,-.7357;3.5795,-.0503,-.0139;-.0936,-.5267,1.036;-.0129,-2.2873,1.4243;2.0163,.3794,1.4677;3.1302,-.9456,1.9883;1.7325,-3.4595,-.2072;3.3427,-2.7535,.093;2.2959,-3.2106,1.4787;-.5517,-2.8582,-.8862;-1.2041,-1.1927,-.9162;3.6995,1.0424,-.0067;4.5679,-.5273,.0667; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 90 C1[X(C11H16BINO2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test 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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.5188,1.8415,-.4915;-2.5852,.8332,.1955;-2.7233,.1078,1.3621;-3.1861,.5001,-1.0028;-3.5193,-1.0459,1.3187;-2.2319,.4179,2.2888;-3.9867,-.649,-1.0269;-3.0266,1.0986,-1.903;-4.1446,-1.4216,.1274;-3.6585,-1.6471,2.2217;-4.4818,-.9471,-1.955;-4.7665,-2.3192,.0995;1.739,-.8844,-1.0056;1.7127,-1.4465,.4674;.7083,-1.4296,-1.6727;2.9876,-.4426,-1.2484;.244,-1.5106,.6912;2.6166,-.477,1.1377;2.3096,-2.8055,.4576;-.3055,-1.7962,-.7357;3.5795,-.0503,-.0139;-.0936,-.5267,1.036;-.0129,-2.2873,1.4243;2.0163,.3794,1.4677;3.1302,-.9456,1.9883;1.7325,-3.4595,-.2072;3.3427,-2.7535,.093;2.2959,-3.2106,1.4787;-.5517,-2.8582,-.8862;-1.2041,-1.1927,-.9162;3.6995,1.0424,-.0067;4.5679,-.5273,.0667; 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 32 127 12 12 12 12 1 12 1 12 1 1 1 11 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 0 1 0 1 1 1 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "88_PhI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 9 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 13 22 24 3 4 30 5 6 7 8 30 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 21 24 25 26 27 28 29 30 31 32 3.0305 2.8838 2.8668 1.3806 1.3813 2.6921 1.4023 1.0938 1.4007 1.0927 2.6079 1.3969 1.0938 1.3979 1.0932 1.0923 1.5769 1.3433 1.3465 1.487 1.4854 1.4843 1.4283 1.4241 1.5555 1.0959 1.0984 1.5606 1.0967 1.0986 1.0966 1.0968 1.0986 1.1005 1.0974 1.0993 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 13 22 3 3 2 2 5 2 2 7 7 8 3 3 9 4 4 9 5 5 7 1 1 1 14 14 15 13 13 13 17 17 18 13 13 14 14 14 20 20 22 14 14 14 21 21 24 14 14 14 26 26 27 15 15 15 17 17 29 16 16 16 18 18 31 1 1 2 4 1 1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 24 30 30 22 24 24 4 30 5 6 6 7 8 8 30 30 9 10 10 9 11 11 7 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 17 18 20 20 55.7156 56.4184 47.9434 124.2516 90.283 117.5698 121.4673 120.9629 117.4808 121.2718 121.2358 84.4039 105.7788 120.1165 119.928 119.9529 120.2425 119.8119 119.943 120.3335 119.8442 119.8206 98.943 98.0706 96.2444 107.8407 107.5092 139.0365 99.9303 100.294 108.2698 124.1426 111.0198 110.8478 108.8477 108.6324 102.6347 108.2319 111.2148 110.1564 113.5679 110.6633 102.7642 108.2042 110.819 110.2593 113.5482 110.8598 109.7795 109.729 109.0541 108.8053 109.6966 109.7652 107.6922 108.467 109.399 112.4341 109.8274 108.9694 107.9341 108.9558 108.5045 109.5323 112.4341 109.4089 120.3513 118.5913 139.9942 169.9751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 22 22 22 24 24 24 13 24 13 22 4 4 30 30 3 3 3 2 2 6 6 2 2 8 8 30 30 7 8 3 3 10 10 4 4 11 11 1 1 1 15 15 15 16 16 16 1 14 16 1 14 15 13 13 13 18 18 18 19 19 19 13 13 13 17 17 17 19 19 19 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 22 22 22 23 23 23 14 20 23 14 14 14 24 24 24 25 25 25 14 21 25 15 15 17 17 29 29 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 22 22 24 24 3 3 3 3 4 4 30 5 5 5 5 7 7 7 7 7 7 30 30 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 30 30 30 30 30 30 14 15 16 14 15 16 17 17 18 18 5 6 5 6 7 8 20 9 10 9 10 9 11 9 11 9 11 20 20 7 12 7 12 5 12 5 12 17 18 19 17 18 19 17 18 19 20 20 20 21 21 21 20 22 23 20 22 23 20 22 23 21 24 25 21 24 25 21 24 25 26 27 28 26 27 28 26 27 28 17 29 30 18 31 32 15 29 30 15 29 30 15 29 30 1 1 1 16 31 32 16 31 32 16 31 32 1 1 1 2 4 2 4 2 4 -30.4674 79.1391 -139.348 28.1664 137.7729 -80.7142 -10.7958 -84.1447 14.1936 86.0341 0.4532 -179.5371 -67.2379 112.7718 0.0527 -178.7188 -57.0363 -0.3364 -179.7465 179.6539 0.2438 -0.6787 179.903 178.0933 -1.325 73.0158 -106.4025 -131.9177 107.1677 -0.2705 -179.7893 179.1395 -0.3793 0.7936 -179.6875 -179.7889 -0.27 64.9999 -62.6554 -178.8148 -36.534 -164.1893 79.6513 164.5031 36.8477 -79.3116 -76.9515 25.2046 173.7249 73.8357 -27.6132 -176.1982 31.0647 -85.3996 152.838 140.815 24.3507 -97.4118 -83.0285 160.5072 38.7448 -29.3287 87.3028 -150.9565 -138.8974 -22.2659 99.4748 84.8829 -158.4856 -36.7449 -59.6848 59.8461 -179.8927 49.0633 168.5943 -71.1445 -168.7771 -49.2461 71.015 -4.1708 -126.0979 115.1556 7.7742 -111.0894 129.8673 -19.3136 100.1194 -138.3667 95.7628 -144.8041 -23.2903 -139.4711 -20.0381 101.4758 53.8964 -57.5869 175.9975 16.013 134.5085 -103.6254 -99.1415 19.3541 141.2201 135.7655 -105.7389 16.1271 -57.9311 53.7416 -179.6467 -108.0084 -98.4042 9.9912 19.5953 133.5575 143.1616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00149 0.00004 0.00209 0.00268 0.00294 0.00296 0.00441 0.00603 0.00837 0.00953 0.01209 0.01353 0.01534 0.01607 0.01751 0.01853 0.02155 0.02344 0.02452 0.02614 0.02689 0.03093 0.03224 0.03336 0.03394 0.03614 0.03732 0.04013 0.04431 0.04511 0.04618 0.04756 0.04829 0.05015 0.05201 0.05766 0.06402 0.06859 0.07576 0.07830 0.08016 0.08526 0.09471 0.09922 0.10591 0.11043 0.11178 0.11922 0.12102 0.12175 0.12449 0.13317 0.14246 0.15969 0.17397 0.17751 0.18223 0.19352 0.22181 0.22841 0.23272 0.23776 0.24049 0.28177 0.30024 0.31344 0.32411 0.32965 0.34132 0.34340 0.34487 0.34681 0.34773 0.35073 0.35495 0.35576 0.35723 0.35852 0.35974 0.36200 0.36308 0.36435 0.36489 0.39380 0.40867 0.42175 0.43928 0.47431 0.48764 0.52128 R1 D52 D49 A67 D44 1 -0.71048 0.24752 -0.24203 -0.15672 0.14225 A68 D42 D48 D51 D46 Angle between quadratic step and forces= 84.52 degrees. 1 2 0.00006121 0.00000001 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 5.72679 5.44967 5.41747 2.60903 2.61027 5.08733 2.65005 2.06701 2.64699 2.06494 4.92823 2.63977 2.06691 2.64171 2.06593 2.06422 2.97989 2.53845 2.54456 2.81011 2.80697 2.80491 2.69917 2.69123 2.93949 2.07097 2.07573 2.94906 2.07242 2.07613 2.07230 2.07263 2.07606 2.07966 2.07383 2.07743 2.07956 0.97242 0.98469 0.83677 2.16860 1.57574 2.05198 2.12000 2.11120 2.05043 2.11659 2.11596 1.47313 1.84619 2.09643 2.09314 2.09357 2.09863 2.09111 2.09340 2.10022 2.09168 2.09126 1.72688 1.71166 1.67978 1.88218 1.87639 2.42664 1.74411 1.75046 1.88967 2.16670 1.93766 1.93466 1.89975 1.89599 1.79131 1.88900 1.94106 1.92259 1.98213 1.93144 1.79357 1.88852 1.93416 1.92439 1.98179 1.93487 1.91601 1.91513 1.90335 1.89901 1.91457 1.91576 1.87958 1.89311 1.90937 1.96235 1.91685 1.90188 1.88381 1.90164 1.89376 1.91170 1.96235 1.90955 2.10053 2.06981 2.44336 2.96663 -0.53176 1.38124 -2.43208 0.49160 2.40459 -1.40873 -0.18842 -1.46860 0.24773 1.50158 0.00791 -3.13351 -1.17352 1.96824 0.00092 -3.11923 -0.99547 -0.00587 -3.13717 3.13555 0.00425 -0.01185 3.13990 3.10831 -0.02313 1.27437 -1.85707 -2.30240 1.87043 -0.00472 -3.13791 3.12657 -0.00662 0.01385 -3.13614 -3.13791 -0.00471 1.13446 -1.09354 -3.12091 -0.63764 -2.86564 1.39018 2.87112 0.64311 -1.38425 -1.34306 0.43990 3.03207 1.28868 -0.48194 -3.07524 0.54218 -1.49050 2.66753 2.45769 0.42500 -1.70016 -1.44912 2.80138 0.67622 -0.51188 1.52372 -2.63469 -2.42422 -0.38861 1.73616 1.48149 -2.76610 -0.64132 -1.04170 1.04451 -3.13972 0.85632 2.94253 -1.24171 -2.94572 -0.85951 1.23945 -0.07279 -2.20082 2.00984 0.13568 -1.93888 2.26661 -0.33709 1.74741 -2.41495 1.67138 -2.52731 -0.40649 -2.43423 -0.34973 1.77109 0.94067 -1.00508 3.07174 0.27948 2.34762 -1.80861 -1.73035 0.33779 2.46476 2.36956 -1.84549 0.28147 -1.01109 0.93797 -3.13543 -1.88510 -1.71748 0.17438 0.34200 2.33102 2.49864 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00039 -0.00010 -0.00038 -0.00009 -0.00038 -0.00013 0.00005 0.00001 -0.00000 0.00001 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00002 -0.00005 -0.00006 0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00010 0.00009 0.00037 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00004 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00039 -0.00010 -0.00038 -0.00009 -0.00038 5.72666 5.44972 5.41749 2.60903 2.61028 5.08756 2.65005 2.06701 2.64698 2.06494 4.92829 2.63977 2.06691 2.64172 2.06593 2.06422 2.97990 2.53845 2.54456 2.81011 2.80697 2.80491 2.69916 2.69123 2.93949 2.07096 2.07573 2.94906 2.07242 2.07613 2.07230 2.07263 2.07606 2.07966 2.07383 2.07743 2.07956 0.97243 0.98470 0.83676 2.16860 1.57583 2.05198 2.12001 2.11120 2.05043 2.11659 2.11597 1.47315 1.84609 2.09643 2.09314 2.09357 2.09863 2.09111 2.09340 2.10022 2.09167 2.09126 1.72691 1.71166 1.67980 1.88217 1.87638 2.42664 1.74412 1.75046 1.88967 2.16670 1.93766 1.93466 1.89975 1.89599 1.79131 1.88900 1.94107 1.92260 1.98213 1.93143 1.79357 1.88852 1.93416 1.92439 1.98179 1.93487 1.91601 1.91513 1.90335 1.89901 1.91457 1.91576 1.87958 1.89310 1.90936 1.96234 1.91687 1.90187 1.88381 1.90164 1.89376 1.91170 1.96234 1.90954 2.10048 2.06979 2.44331 2.96657 -0.53174 1.38125 -2.43207 0.49159 2.40459 -1.40873 -0.18844 -1.46863 0.24772 1.50159 0.00792 -3.13351 -1.17351 1.96825 0.00091 -3.11924 -0.99542 -0.00588 -3.13717 3.13555 0.00425 -0.01184 3.13990 3.10832 -0.02313 1.27446 -1.85698 -2.30202 1.87080 -0.00472 -3.13791 3.12657 -0.00662 0.01385 -3.13614 -3.13790 -0.00471 1.13446 -1.09355 -3.12091 -0.63765 -2.86566 1.39016 2.87115 0.64314 -1.38422 -1.34306 0.43993 3.03204 1.28868 -0.48197 -3.07520 0.54218 -1.49051 2.66752 2.45768 0.42499 -1.70016 -1.44912 2.80137 0.67622 -0.51190 1.52371 -2.63470 -2.42423 -0.38863 1.73615 1.48147 -2.76611 -0.64133 -1.04170 1.04450 -3.13973 0.85631 2.94252 -1.24171 -2.94572 -0.85951 1.23944 -0.07282 -2.20085 2.00983 0.13570 -1.93886 2.26663 -0.33707 1.74743 -2.41494 1.67140 -2.52729 -0.40647 -2.43421 -0.34972 1.77110 0.94069 -1.00507 3.07175 0.27948 2.34762 -1.80860 -1.73034 0.33780 2.46476 2.36956 -1.84549 0.28147 -1.01108 0.93797 -3.13542 -1.88521 -1.71787 0.17428 0.34162 2.33093 2.49827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000357 0.000061 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.909139e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 4 4 4 5 5 7 7 9 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 13 22 24 3 4 30 5 6 7 8 30 9 10 9 11 12 14 15 16 17 18 19 20 21 20 22 23 21 24 25 26 27 28 29 30 31 32 3.0305 2.8838 2.8668 1.3806 1.3813 2.6921 1.4023 1.0938 1.4007 1.0927 2.6079 1.3969 1.0938 1.3979 1.0932 1.0923 1.5769 1.3433 1.3465 1.487 1.4854 1.4843 1.4283 1.4241 1.5555 1.0959 1.0984 1.5606 1.0967 1.0986 1.0966 1.0968 1.0986 1.1005 1.0974 1.0993 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 13 22 3 3 2 2 5 2 2 7 7 8 3 3 9 4 4 9 5 5 7 1 1 1 14 14 15 13 13 13 17 17 18 13 13 14 14 14 20 20 22 14 14 14 21 21 24 14 14 14 26 26 27 15 15 15 17 17 29 16 16 16 18 18 31 1 1 2 4 1 1 1 2 2 3 3 3 4 4 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 24 30 30 22 24 24 4 30 5 6 6 7 8 8 30 30 9 10 10 9 11 11 7 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 20 22 23 22 23 23 21 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 17 18 20 20 55.7156 56.4184 47.9434 124.2516 90.283 117.5698 121.4673 120.9629 117.4808 121.2718 121.2358 84.4039 105.7788 120.1165 119.928 119.9529 120.2425 119.8119 119.943 120.3335 119.8442 119.8206 98.943 98.0706 96.2444 107.8407 107.5092 139.0365 99.9303 100.294 108.2698 124.1426 111.0198 110.8478 108.8477 108.6324 102.6347 108.2319 111.2148 110.1564 113.5679 110.6633 102.7642 108.2042 110.819 110.2593 113.5482 110.8598 109.7795 109.729 109.0541 108.8053 109.6966 109.7652 107.6922 108.467 109.399 112.4341 109.8274 108.9694 107.9341 108.9558 108.5045 109.5323 112.4341 109.4089 120.3513 118.5913 139.9942 169.9751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 22 22 22 24 24 24 13 24 13 22 4 4 30 30 3 3 3 2 2 6 6 2 2 8 8 30 30 7 8 3 3 10 10 4 4 11 11 1 1 1 15 15 15 16 16 16 1 14 16 1 14 15 13 13 13 18 18 18 19 19 19 13 13 13 17 17 17 19 19 19 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 22 22 22 23 23 23 14 20 23 14 14 14 24 24 24 25 25 25 14 21 25 15 15 17 17 29 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 13 13 13 13 13 13 22 22 24 24 3 3 3 3 4 4 30 5 5 5 5 7 7 7 7 7 7 30 30 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 30 30 30 30 30 14 15 16 14 15 16 17 17 18 18 5 6 5 6 7 8 20 9 10 9 10 9 11 9 11 9 11 20 20 7 12 7 12 5 12 5 12 17 18 19 17 18 19 17 18 19 20 20 20 21 21 21 20 22 23 20 22 23 20 22 23 21 24 25 21 24 25 21 24 25 26 27 28 26 27 28 26 27 28 17 29 30 18 31 32 15 29 30 15 29 30 15 29 30 1 1 1 16 31 32 16 31 32 16 31 32 1 1 1 2 4 2 4 2 -30.4674 79.1391 -139.348 28.1664 137.7729 -80.7142 -10.7958 -84.1447 14.1936 86.0341 0.4532 -179.5371 -67.2379 112.7718 0.0527 -178.7188 -57.0363 -0.3364 -179.7465 179.6539 0.2438 -0.6787 179.903 178.0933 -1.325 73.0158 -106.4025 -131.9177 107.1677 -0.2705 -179.7893 179.1395 -0.3793 0.7936 -179.6875 -179.7889 -0.27 64.9999 -62.6554 -178.8148 -36.534 -164.1893 79.6513 164.5031 36.8477 -79.3116 -76.9515 25.2046 173.7249 73.8357 -27.6132 -176.1982 31.0647 -85.3996 152.838 140.815 24.3507 -97.4118 -83.0285 160.5072 38.7448 -29.3287 87.3028 -150.9565 -138.8974 -22.2659 99.4748 84.8829 -158.4856 -36.7449 -59.6848 59.8461 -179.8927 49.0633 168.5943 -71.1445 -168.7771 -49.2461 71.015 -4.1708 -126.0979 115.1556 7.7742 -111.0894 129.8673 -19.3136 100.1194 -138.3667 95.7628 -144.8041 -23.2903 -139.4711 -20.0381 101.4758 53.8964 -57.5869 175.9975 16.013 134.5085 -103.6254 -99.1415 19.3541 141.2201 135.7655 -105.7389 16.1271 -57.9311 53.7416 -179.6467 -108.0084 -98.4042 9.9912 19.5953 133.5575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 333 A 316 A 316 554 333 68 67 1341.1894117246 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290494082 0.000000 3.335207 0.000000 4.117404 1.380639 0.000000 3.973331 1.381295 2.441484 0.000000 5.283988 2.380111 1.402344 2.808960 0.000000 4.162124 2.163157 1.093817 3.428128 2.177463 0.000000 5.175867 2.378161 2.806558 1.400725 2.424458 3.900294 0.000000 3.887704 2.160792 3.425576 1.092717 3.901377 4.320452 2.177952 0.000000 5.725245 2.742306 2.425643 2.426667 1.396904 3.422581 1.397935 3.423966 0.000000 6.081304 3.377770 2.166420 3.902692 1.093762 2.510809 3.414339 4.995139 2.161795 0.000000 5.909698 3.375075 3.899794 2.163291 3.413657 4.993533 1.093244 2.511011 2.162188 4.314228 0.000000 6.752409 3.834643 3.414565 3.414770 2.159453 4.325414 2.160128 4.326434 1.092337 2.486608 2.486824 0.000000 3.030487 4.805335 5.148103 5.115987 5.751395 5.321403 5.730602 5.239113 6.015746 6.334858 6.293140 6.752846 0.000000 3.627143 4.872620 4.784813 5.472542 5.315919 4.727907 5.945782 5.878528 5.867203 5.653953 6.670010 6.547993 1.576891 0.000000 3.483004 4.411049 4.832162 4.397607 5.193129 5.267972 4.803109 4.516017 5.176041 5.855138 5.220164 5.822822 1.343289 2.364093 0.000000 3.447415 5.896432 6.303324 6.250056 7.020949 6.363565 6.980882 6.242910 7.329357 7.593607 7.519687 8.090967 1.346523 2.361640 2.519772 0.000000 3.565317 3.707180 3.445905 4.321801 3.843444 3.521566 4.646853 4.922861 4.425546 4.194063 5.445445 5.109634 2.346626 1.487047 2.410431 3.525670 0.000000 3.525676 5.446322 5.376493 6.261579 6.164873 5.062937 6.951187 6.601032 6.901210 6.474628 7.757113 7.679913 2.351613 1.485386 3.528041 2.415007 2.626237 0.000000 5.069749 6.104659 5.885174 6.577361 6.149272 5.862441 6.818900 7.020590 6.609131 6.330198 7.442902 7.101754 2.481376 1.484297 2.999176 2.992260 2.449054 2.445156 0.000000 3.737957 3.602457 3.724528 3.693518 3.887452 4.214395 3.866818 4.140859 3.952736 4.473380 4.432735 4.568507 2.254825 2.375465 1.428337 3.597171 1.555510 3.713307 3.046502 0.000000 3.629685 6.231140 6.453161 6.859565 7.291073 6.268439 7.657158 6.966247 7.846130 7.741823 8.340038 8.649586 2.250918 2.380351 3.591297 1.424136 3.708828 1.560576 3.070204 4.319983 0.000000 2.883842 2.960296 2.724749 3.843709 3.476351 2.652184 4.407594 4.458833 4.246992 3.920439 5.327164 5.091732 2.766680 2.105243 2.965636 3.836536 1.095908 2.712553 3.361954 2.189851 3.849751 0.000000 4.582593 4.226566 3.617583 4.871293 3.721219 3.604085 4.948138 5.622948 4.416196 3.786316 5.760821 4.934872 3.307836 2.144763 3.293480 4.421430 1.098429 3.205207 2.568405 2.234388 4.469614 1.804750 0.000000 2.866803 4.795584 4.748520 5.760423 5.718082 4.326941 6.581564 6.108126 6.557170 6.072759 7.463203 7.426986 2.791335 2.104014 3.852941 2.999366 2.704881 1.096675 3.354108 3.870282 2.196210 2.336453 3.351219 0.000000 4.553820 6.248513 5.980425 7.136701 6.683907 5.540888 7.735020 7.564878 7.524127 6.828828 8.572764 8.234792 3.301968 2.138551 4.416157 3.278672 3.214350 1.098642 2.544703 4.466303 2.238834 3.387556 3.463664 1.807697 0.000000 5.445579 6.101751 5.919701 6.364258 5.977945 6.081171 6.424992 6.804465 6.229443 6.184443 6.927108 6.605412 2.696003 2.123048 2.704978 3.429412 2.611678 3.389016 1.096614 2.683154 3.882122 3.671713 2.661250 4.197949 3.618406 0.000000 5.424937 6.929199 6.825964 7.376384 7.176706 6.779002 7.707328 7.706477 7.604898 7.400781 8.287309 8.120752 2.696707 2.122545 3.436553 2.695519 3.391822 2.607907 1.096791 3.861631 2.715668 4.201891 3.639962 3.669383 2.627866 1.783518 0.000000 5.706455 6.467105 6.018139 7.069594 6.207135 5.858588 7.232662 7.637659 6.819606 6.200914 7.927862 7.250805 3.448660 2.115360 3.952651 3.946824 2.778562 2.773394 1.098602 3.697492 3.723283 3.620672 2.487149 3.600907 2.466905 1.794876 1.795777 0.000000 4.836264 4.351052 4.309129 4.269897 4.117438 4.861798 4.086571 4.776556 4.000094 4.558325 4.498973 4.361968 3.026114 2.992055 2.060846 4.300338 2.222000 4.450206 3.161513 1.100508 5.070667 3.056255 2.440239 4.755794 5.047468 2.457663 4.016900 3.718283 0.000000 3.515021 2.692097 3.031546 2.607906 3.221293 3.731330 2.837388 3.089500 3.128597 4.009645 3.447111 3.871825 2.960562 3.238302 2.070205 4.271222 2.186772 4.396434 4.102983 1.097423 5.000193 2.342619 2.845241 4.304137 5.223389 3.776892 4.912004 4.696580 1.789030 0.000000 3.315177 6.291429 6.633236 6.978399 7.630820 6.390688 7.936018 6.988536 8.223121 8.144935 8.642231 9.109595 2.924761 3.219835 4.222981 2.062476 4.352727 2.188855 4.117547 4.962822 1.099326 4.235217 5.188133 2.333835 2.873467 4.916930 3.813980 4.718559 5.836203 5.465222 0.000000 4.724174 7.282417 7.432549 7.894518 8.199949 7.215802 8.625089 8.012439 8.758474 8.577363 9.282253 9.504835 3.046308 3.026173 4.328463 2.057659 4.478080 2.226465 3.231555 5.099392 1.100456 4.761186 5.091546 3.048877 2.436088 4.087980 2.541215 3.788871 5.705337 5.892772 1.795424 0.000000 C11H16BINO2(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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.5121,-1.8642,-.0543;-2.633,-.8229,-.4386;-2.8278,.1009,-1.446;-3.1943,-.7306,.8201;-3.642,1.2071,-1.1636;-2.366,-.0215,-2.43;-4.0139,.3746,1.0829;-2.9905,-1.4803,1.5885;-4.2287,1.3421,.0969;-3.8257,1.9606,-1.9349;-4.479,.4848,2.0661;-4.865,2.2038,.3109;1.7019,.7498,.9128;1.6103,1.5723,-.4295;.6875,1.1377,1.7033;2.9664,.3015,1.0277;.1333,1.6405,-.5881;2.5055,.7648,-1.2972;2.1828,2.9204,-.1891;-.3672,1.6454,.8847;3.5184,.1574,-.2772;-.1994,.7287,-1.0969;-.1647,2.5321,-1.1562;1.9086,-.0308,-1.7592;2.9784,1.3943,-2.0635;1.6196,3.4268,.604;3.2296,2.8276,.1247;2.1236,3.5059,-1.1168;-.6264,2.6553,1.2368;-1.2475,.9972,.9809;3.6576,-.9121,-.49;4.4944,.6651,-.3016; 0.5095773 0.2890548 0.2172532 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -955.957686385671 -955.957686386 1 0.7625 7.648326103346e+02 -4.842672044007e+03 1.780721384970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572633870 LenY= 1572522540 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. 0.7625 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9621 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.39D-14 1.01D-09 XBig12= 1.67D+02 5.40D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.39D-14 1.01D-09 XBig12= 1.55D+01 1.04D+00. 96 vectors produced by pass 2 Test12= 3.39D-14 1.01D-09 XBig12= 3.58D-01 8.59D-02. 96 vectors produced by pass 3 Test12= 3.39D-14 1.01D-09 XBig12= 5.70D-03 1.19D-02. 96 vectors produced by pass 4 Test12= 3.39D-14 1.01D-09 XBig12= 6.19D-05 1.18D-03. 96 vectors produced by pass 5 Test12= 3.39D-14 1.01D-09 XBig12= 5.74D-07 9.78D-05. 94 vectors produced by pass 6 Test12= 3.39D-14 1.01D-09 XBig12= 5.07D-09 6.55D-06. 58 vectors produced by pass 7 Test12= 3.39D-14 1.01D-09 XBig12= 4.19D-11 7.42D-07. 11 vectors produced by pass 8 Test12= 3.39D-14 1.01D-09 XBig12= 3.88D-13 4.70D-08. 3 vectors produced by pass 9 Test12= 3.39D-14 1.01D-09 XBig12= 4.08D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 742 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.927 -14.352 168.523 -11.113 -6.372 140.347 186.515 -17.689 194.945 -12.062 -7.061 182.561 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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00004 0.61028 0.00270 -0.00043 0.05480 0.00945 0.05396 0.00937 -0.01169 0.00199 0.00190 0.00096 -0.00011 -0.00029 -0.00034 0.00086 -0.00087 -0.00017 -0.00004 -0.00059 0.00090 0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00001 0.00002 0.03410 686.07034 3.03471 -0.48380 61.61078 42.25236 60.65826 41.90483 -13.13915 8.91604 8.50492 4.30470 -0.15369 -0.09244 0.20336 -0.51883 -0.97356 -0.18697 -0.04572 -0.66380 1.01717 0.17014 -0.00115 0.04110 0.00014 -0.00176 -0.02100 -0.01210 0.00753 0.21135 -0.03259 0.09446 0.01217 244.80696 1.08286 -0.17263 21.98426 15.07669 21.64437 14.95268 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-0.4447 -0.4412 0.2756 0.8541 -0.0994 -0.0044 0.1037 -13.333 -0.585 13.918 -4.758 -0.209 4.966 -4.447 -0.195 4.643 4 C 13 -0.1887 -0.2823 0.9406 0.8236 0.4762 0.3082 -0.5349 0.8328 0.1426 -0.0398 0.0014 0.0384 -5.341 0.186 5.155 -1.906 0.066 1.84 -1.782 0.062 1.72 5 C 13 0.5166 0.7225 0.4595 0.8557 -0.4539 -0.2484 -0.0292 -0.5215 0.8527 -0.012 -0.0102 0.0222 -6.381 -5.439 11.82 -2.277 -1.941 4.218 -2.129 -1.814 3.943 6 H 1 -0.1206 -0.4126 0.9029 0.719 0.5909 0.366 -0.6845 0.6933 0.2254 -0.0397 8.0E-4 0.0389 -5.329 0.11 5.219 -1.901 0.039 1.862 -1.777 0.037 1.741 7 C 13 0.4814 0.8409 0.2473 0.8384 -0.5241 0.1497 -0.2554 -0.1352 0.9573 -0.0119 -0.0102 0.0221 -6.347 -5.42 11.767 -2.265 -1.934 4.199 -2.117 -1.808 3.925 8 H 1 0.7992 0.5076 0.322 -0.1538 -0.3452 0.9258 -0.5811 0.7894 0.1978 -0.0551 0.021 0.0341 -7.394 2.819 4.575 -2.638 1.006 1.632 -2.466 0.94 1.526 9 C 13 0.9515 0.3034 -0.0503 -0.1324 0.5519 0.8234 -0.2776 0.7768 -0.5653 -0.005 -0.0047 0.0097 -2.684 -2.515 5.199 -0.958 -0.898 1.855 -0.895 -0.839 1.734 10 H 1 0.6295 0.7645 0.1387 0.5941 -0.5886 0.5482 -0.5007 0.2627 0.8248 -0.005 -0.0047 0.0097 -2.665 -2.503 5.168 -0.951 -0.893 1.844 -0.889 -0.835 1.724 11 H 1 0.8374 0.4529 0.3059 -0.5272 0.8168 0.2341 -0.1438 -0.3573 0.9228 -0.0026 0.0011 0.0016 -1.408 0.573 0.836 -0.503 0.204 0.298 -0.47 0.191 0.279 12 H 1 -0.2182 -0.2176 0.9514 -0.5242 0.8484 0.0738 0.8232 0.4826 0.2991 -0.0015 -9.0E-4 0.0024 -0.262 -0.157 0.418 -0.093 -0.056 0.149 -0.087 -0.052 0.14 13 B 11 -0.0532 0.0588 0.9969 -0.63 0.7725 -0.0792 0.7747 0.6323 0.0041 -0.0014 -0.001 0.0023 -0.053 -0.037 0.09 -0.019 -0.013 0.032 -0.018 -0.012 0.03 14 N 14 -0.2342 0.92 -0.3142 -0.6015 0.1168 0.7903 0.7637 0.3741 0.5261 -0.0015 -0.0011 0.0026 0.11 0.078 -0.188 0.039 0.028 -0.067 0.037 0.026 -0.063 15 O 17 -0.2516 -0.1172 0.9607 -0.65 0.7559 -0.078 0.7171 0.6441 0.2664 -0.0017 -9.0E-4 0.0026 0.121 0.069 -0.19 0.043 0.024 -0.068 0.04 0.023 -0.063 16 O 17 -0.151 0.2576 0.9544 0.7131 -0.6402 0.2856 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15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 332.02781 3541.64356 6243.59560 8307.08860 0.99946 0.0296 -0.01401 -0.02988 0.99934 -0.02058 0.01339 0.02099 0.99969 asymmetric 1 0.02446 0.01387 0.01043 0.50958 0.28905 0.21725 697704.8 34.13 42.32 55.51 81.76 103.05 127.29 171.64 186.38 266.12 320.26 346.24 359.28 370.57 526.63 572.66 585.79 629.12 688.18 772.32 864.47 868.15 873.25 875.97 1009.19 1031.57 1047.36 1062.26 1177.83 1205.19 1234.24 1321.97 1333.36 1353.33 1403.59 1406.96 1437.76 1473.95 1487.94 1501.39 1513.50 1517.88 1531.88 1535.86 1553.09 1587.76 1659.52 1682.58 1685.14 1697.11 1729.92 1761.46 1805.14 1819.45 1869.50 1871.90 1912.12 1935.58 1957.09 1963.38 1988.93 2032.81 2082.59 2086.57 2116.16 2130.24 2135.30 2136.03 2138.51 2141.59 2162.84 2315.33 2340.37 2410.15 4427.50 4440.23 4451.12 4461.88 4473.14 4542.26 4581.86 4582.66 4585.32 4587.76 4599.16 4600.22 4608.80 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -955.9576864 0.762494 0. 0.750091 1.773E-9 1.344E-6 0.2657417 0.2812395 -955.6764469 -955.6755027 -955.7392376 5.6607584,-2.7315283,-2.9292301,-3.4600451,9.0092426,-3.2315343 C01 [X(C11H16B1I1N1O2)] 1.3030458 -3.7338227 1.8431129 -1.0747418 0.0457996 0.0468684 0.1808604 -0.9940073 0.0245475 0.0343803 0.0511556 -0.5524245 0.6445169 0.1962818 -0.1129817 0.5230052 0.0117245 -0.0922509 -0.0618698 -0.0173104 -0.0536095 -0.2977619 -0.0197701 0.0798031 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-0.000001484 -0.000000102 0.000000768 -0.000001906 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.5188,1.8415,-.4915;-2.5852,.8332,.1955;-2.7233,.1078,1.3621;-3.1861,.5001,-1.0028;-3.5193,-1.0459,1.3187;-2.2319,.4179,2.2888;-3.9867,-.649,-1.0269;-3.0266,1.0986,-1.903;-4.1446,-1.4216,.1274;-3.6585,-1.6471,2.2217;-4.4818,-.9471,-1.955;-4.7665,-2.3192,.0995;1.739,-.8844,-1.0056;1.7127,-1.4465,.4674;.7083,-1.4296,-1.6727;2.9876,-.4426,-1.2484;.244,-1.5106,.6912;2.6166,-.477,1.1377;2.3096,-2.8055,.4576;-.3055,-1.7962,-.7357;3.5795,-.0503,-.0139;-.0936,-.5267,1.036;-.0129,-2.2873,1.4243;2.0163,.3794,1.4677;3.1302,-.9456,1.9883;1.7325,-3.4595,-.2072;3.3427,-2.7535,.093;2.2959,-3.2106,1.4787;-.5517,-2.8582,-.8862;-1.2041,-1.1927,-.9162;3.6995,1.0424,-.0067;4.5679,-.5273,.0667; Gaussian 16 23-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H16BINO2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.5188,1.8415,-.4915;-2.5852,.8332,.1955;-2.7233,.1078,1.3621;-3.1861,.5001,-1.0028;-3.5193,-1.0459,1.3187;-2.2319,.4179,2.2888;-3.9867,-.649,-1.0269;-3.0266,1.0986,-1.903;-4.1446,-1.4216,.1274;-3.6585,-1.6471,2.2217;-4.4818,-.9471,-1.955;-4.7665,-2.3192,.0995;1.739,-.8844,-1.0056;1.7127,-1.4465,.4674;.7083,-1.4296,-1.6727;2.9876,-.4426,-1.2484;.244,-1.5106,.6912;2.6166,-.477,1.1377;2.3096,-2.8055,.4576;-.3055,-1.7962,-.7357;3.5795,-.0503,-.0139;-.0936,-.5267,1.036;-.0129,-2.2873,1.4243;2.0163,.3794,1.4677;3.1302,-.9456,1.9883;1.7325,-3.4595,-.2072;3.3427,-2.7535,.093;2.2959,-3.2106,1.4787;-.5517,-2.8582,-.8862;-1.2041,-1.1927,-.9162;3.6995,1.0424,-.0067;4.5679,-.5273,.0667; chk=88_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 127 12 12 12 12 1 12 1 12 1 1 1 11 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 0 1 0 1 1 1 3 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "88_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 839 A 739 A 739 1146 839 68 67 1341.1894117246 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0290494082 0.000000 3.335207 0.000000 4.117404 1.380639 0.000000 3.973331 1.381295 2.441484 0.000000 5.283988 2.380111 1.402344 2.808960 0.000000 4.162124 2.163157 1.093817 3.428128 2.177463 0.000000 5.175867 2.378161 2.806558 1.400725 2.424458 3.900294 0.000000 3.887704 2.160792 3.425576 1.092717 3.901377 4.320452 2.177952 0.000000 5.725245 2.742306 2.425643 2.426667 1.396904 3.422581 1.397935 3.423966 0.000000 6.081304 3.377770 2.166420 3.902692 1.093762 2.510809 3.414339 4.995139 2.161795 0.000000 5.909698 3.375075 3.899794 2.163291 3.413657 4.993533 1.093244 2.511011 2.162188 4.314228 0.000000 6.752409 3.834643 3.414565 3.414770 2.159453 4.325414 2.160128 4.326434 1.092337 2.486608 2.486824 0.000000 3.030487 4.805335 5.148103 5.115987 5.751395 5.321403 5.730602 5.239113 6.015746 6.334858 6.293140 6.752846 0.000000 3.627143 4.872620 4.784813 5.472542 5.315919 4.727907 5.945782 5.878528 5.867203 5.653953 6.670010 6.547993 1.576891 0.000000 3.483004 4.411049 4.832162 4.397607 5.193129 5.267972 4.803109 4.516017 5.176041 5.855138 5.220164 5.822822 1.343289 2.364093 0.000000 3.447415 5.896432 6.303324 6.250056 7.020949 6.363565 6.980882 6.242910 7.329357 7.593607 7.519687 8.090967 1.346523 2.361640 2.519772 0.000000 3.565317 3.707180 3.445905 4.321801 3.843444 3.521566 4.646853 4.922861 4.425546 4.194063 5.445445 5.109634 2.346626 1.487047 2.410431 3.525670 0.000000 3.525676 5.446322 5.376493 6.261579 6.164873 5.062937 6.951187 6.601032 6.901210 6.474628 7.757113 7.679913 2.351613 1.485386 3.528041 2.415007 2.626237 0.000000 5.069749 6.104659 5.885174 6.577361 6.149272 5.862441 6.818900 7.020590 6.609131 6.330198 7.442902 7.101754 2.481376 1.484297 2.999176 2.992260 2.449054 2.445156 0.000000 3.737957 3.602457 3.724528 3.693518 3.887452 4.214395 3.866818 4.140859 3.952736 4.473380 4.432735 4.568507 2.254825 2.375465 1.428337 3.597171 1.555510 3.713307 3.046502 0.000000 3.629685 6.231140 6.453161 6.859565 7.291073 6.268439 7.657158 6.966247 7.846130 7.741823 8.340038 8.649586 2.250918 2.380351 3.591297 1.424136 3.708828 1.560576 3.070204 4.319983 0.000000 2.883842 2.960296 2.724749 3.843709 3.476351 2.652184 4.407594 4.458833 4.246992 3.920439 5.327164 5.091732 2.766680 2.105243 2.965636 3.836536 1.095908 2.712553 3.361954 2.189851 3.849751 0.000000 4.582593 4.226566 3.617583 4.871293 3.721219 3.604085 4.948138 5.622948 4.416196 3.786316 5.760821 4.934872 3.307836 2.144763 3.293480 4.421430 1.098429 3.205207 2.568405 2.234388 4.469614 1.804750 0.000000 2.866803 4.795584 4.748520 5.760423 5.718082 4.326941 6.581564 6.108126 6.557170 6.072759 7.463203 7.426986 2.791335 2.104014 3.852941 2.999366 2.704881 1.096675 3.354108 3.870282 2.196210 2.336453 3.351219 0.000000 4.553820 6.248513 5.980425 7.136701 6.683907 5.540888 7.735020 7.564878 7.524127 6.828828 8.572764 8.234792 3.301968 2.138551 4.416157 3.278672 3.214350 1.098642 2.544703 4.466303 2.238834 3.387556 3.463664 1.807697 0.000000 5.445579 6.101751 5.919701 6.364258 5.977945 6.081171 6.424992 6.804465 6.229443 6.184443 6.927108 6.605412 2.696003 2.123048 2.704978 3.429412 2.611678 3.389016 1.096614 2.683154 3.882122 3.671713 2.661250 4.197949 3.618406 0.000000 5.424937 6.929199 6.825964 7.376384 7.176706 6.779002 7.707328 7.706477 7.604898 7.400781 8.287309 8.120752 2.696707 2.122545 3.436553 2.695519 3.391822 2.607907 1.096791 3.861631 2.715668 4.201891 3.639962 3.669383 2.627866 1.783518 0.000000 5.706455 6.467105 6.018139 7.069594 6.207135 5.858588 7.232662 7.637659 6.819606 6.200914 7.927862 7.250805 3.448660 2.115360 3.952651 3.946824 2.778562 2.773394 1.098602 3.697492 3.723283 3.620672 2.487149 3.600907 2.466905 1.794876 1.795777 0.000000 4.836264 4.351052 4.309129 4.269897 4.117438 4.861798 4.086571 4.776556 4.000094 4.558325 4.498973 4.361968 3.026114 2.992055 2.060846 4.300338 2.222000 4.450206 3.161513 1.100508 5.070667 3.056255 2.440239 4.755794 5.047468 2.457663 4.016900 3.718283 0.000000 3.515021 2.692097 3.031546 2.607906 3.221293 3.731330 2.837388 3.089500 3.128597 4.009645 3.447111 3.871825 2.960562 3.238302 2.070205 4.271222 2.186772 4.396434 4.102983 1.097423 5.000193 2.342619 2.845241 4.304137 5.223389 3.776892 4.912004 4.696580 1.789030 0.000000 3.315177 6.291429 6.633236 6.978399 7.630820 6.390688 7.936018 6.988536 8.223121 8.144935 8.642231 9.109595 2.924761 3.219835 4.222981 2.062476 4.352727 2.188855 4.117547 4.962822 1.099326 4.235217 5.188133 2.333835 2.873467 4.916930 3.813980 4.718559 5.836203 5.465222 0.000000 4.724174 7.282417 7.432549 7.894518 8.199949 7.215802 8.625089 8.012439 8.758474 8.577363 9.282253 9.504835 3.046308 3.026173 4.328463 2.057659 4.478080 2.226465 3.231555 5.099392 1.100456 4.761186 5.091546 3.048877 2.436088 4.087980 2.541215 3.788871 5.705337 5.892772 1.795424 0.000000 C11H16BINO2(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 0 315.83866999999987 AuxInfo=1/0/N:9,5,7,3,4,2;19,17,18,20,21,13,14,15,16;1/E:(2,3)(4,5);(2,3)(4,5)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;7.4;/rA:32nI0C2C3C3C3HC3HC3HHHBN4OOCCCCCHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s9;;s13;s13;s13;s14;s14;s14;s15s17;s16s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:.5121,-1.8642,-.0543;-2.633,-.8229,-.4386;-2.8278,.1009,-1.446;-3.1943,-.7306,.8201;-3.642,1.2071,-1.1636;-2.366,-.0215,-2.43;-4.0139,.3746,1.0829;-2.9905,-1.4803,1.5885;-4.2287,1.3421,.0969;-3.8257,1.9606,-1.9349;-4.479,.4848,2.0661;-4.865,2.2038,.3109;1.7019,.7498,.9128;1.6103,1.5723,-.4295;.6875,1.1377,1.7033;2.9664,.3015,1.0277;.1333,1.6405,-.5881;2.5055,.7648,-1.2972;2.1828,2.9204,-.1891;-.3672,1.6454,.8847;3.5184,.1574,-.2772;-.1994,.7287,-1.0969;-.1647,2.5321,-1.1562;1.9086,-.0308,-1.7592;2.9784,1.3943,-2.0635;1.6196,3.4268,.604;3.2296,2.8276,.1247;2.1236,3.5059,-1.1168;-.6264,2.6553,1.2368;-1.2475,.9972,.9809;3.6576,-.9121,-.49;4.4944,.6651,-.3016; 0.5095773 0.2890548 0.2172532 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 833 833 833 833 833 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -956.342652837270 -956.510163783465 -0.167510946195 -956.683576225185 -0.173412441720 -956.683896536686 -0.000320311501 -956.683948154117 -0.000051617431 -956.683957201776 -0.000009047659 -956.683957778760 -0.000000576984 -956.683957920256 -0.000000141496 -956.683957976934 -0.000000056678 -956.683958006524 -0.000000029590 -956.683958024975 -0.000000018451 -956.683958033196 -0.000000008220 -956.683958035042 -0.000000001846 -956.683958035401 -0.000000000360 -956.683958035462 -0.000000000060 -956.683958035 15 0.7622 7.688798102344e+02 -4.848064862868e+03 1.781340732282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571438146 LenY= 1570733386 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. 0.7622 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 I C C C C H C H C H H H B N O O C C C C C H H H H H H H H H H H 127 13 13 13 13 1 13 1 13 1 1 1 11 14 17 17 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.00007 0.41370 0.00946 0.00745 0.04136 0.00936 0.04058 0.00933 -0.00557 0.00252 0.00244 0.00099 -0.00006 -0.00025 -0.00025 0.00078 -0.00067 -0.00013 -0.00003 -0.00045 0.00072 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00006 -0.00002 0.00002 0.06152 465.07906 10.64011 8.38003 46.49692 41.83450 45.62026 41.71995 -6.26334 11.27350 10.92491 4.44680 -0.08844 -0.08078 0.14852 -0.47551 -0.75652 -0.14330 -0.03145 -0.50739 0.80401 0.16272 0.00315 0.04171 0.00094 0.00038 -0.02470 -0.01188 0.00573 0.25810 -0.09103 0.07566 0.02195 165.95177 3.79666 2.99020 16.59126 14.92759 16.27844 14.88672 -2.23491 4.02266 3.89828 1.58673 -0.03156 -0.02883 0.05300 -0.16967 -0.26995 -0.05113 -0.01122 -0.18105 0.28689 0.05806 0.00112 0.01488 0.00034 0.00014 -0.00882 -0.00424 0.00204 0.09210 -0.03248 0.02700 0.02052 155.13368 3.54916 2.79528 15.50970 13.95449 15.21728 13.91628 -2.08922 3.76043 3.64416 1.48329 -0.02950 -0.02695 0.04954 -0.15861 -0.25235 -0.04780 -0.01049 -0.16925 0.26819 0.05428 0.00105 0.01391 0.00031 0.00013 -0.00824 -0.00396 0.00191 0.08609 -0.03037 0.02524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.032212 0.076206 -0.069929 -0.049800 0.010237 -0.010708 0.018022 -0.008712 -0.022676 -0.003892 -0.001330 -0.001582 0.001324 0.001005 0.001105 0.000719 0.001182 0.001200 0.000376 -0.000344 0.000799 0.003052 -0.000110 0.001814 0.000682 0.000129 0.000360 0.000203 -0.000687 -0.001978 0.001747 0.000795 -0.015727 0.409706 0.049329 -0.020963 0.025690 -0.002989 0.014658 -0.010960 0.009422 0.003714 -0.003740 0.000550 -0.000135 0.000363 -0.001009 0.000971 0.001318 -0.000257 0.000249 0.001616 0.000334 0.001308 0.001700 -0.000909 -0.000185 0.000439 0.000109 0.000323 0.001502 0.002981 -0.000546 -0.000258 -0.016485 -0.485911 0.020600 0.070763 -0.035926 0.013697 -0.032680 0.019672 0.013254 0.000177 0.005070 0.001032 -0.001188 -0.001368 -0.000096 -0.001690 -0.002499 -0.000943 -0.000625 -0.001272 -0.001133 -0.004360 -0.001589 -0.000905 -0.000497 -0.000568 -0.000470 -0.000526 -0.000815 -0.001003 -0.001200 -0.000538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.011570 -0.643683 -0.054801 -0.052994 -0.022086 0.000256 -0.023812 0.000725 -0.036795 -0.003072 -0.001964 -0.001673 0.001286 0.001582 0.001122 0.002067 0.003028 0.000990 0.000820 0.002361 0.000770 0.006056 0.002038 0.001035 0.000700 0.000808 0.000616 0.000728 0.001417 0.004457 0.000743 0.000493 0.010148 -0.132493 -0.011889 -0.065554 0.003038 -0.001535 -0.001951 -0.007758 -0.020892 0.002105 -0.005736 -0.001113 0.000951 0.000035 0.001435 0.000911 -0.000243 -0.000497 0.000083 0.001604 -0.000028 -0.002160 -0.000350 -0.001169 -0.000425 0.000210 0.000093 -0.000092 0.000697 0.003726 -0.000312 -0.000023 -0.002302 0.247865 -0.070157 0.015723 0.017128 -0.015007 0.021391 -0.005196 -0.010256 -0.006112 0.002789 -0.000614 0.000625 -0.000023 0.000802 0.000779 -0.000652 -0.000510 0.000034 0.002170 0.000291 -0.002323 -0.000623 -0.000920 -0.000322 0.000232 0.000061 -0.000123 0.001354 0.006467 -0.000117 0.000001 -0.2135 -0.0822 0.9735 0.1972 0.9723 0.1254 0.9568 -0.2188 0.1914 -0.0185 -0.0184 0.0369 -1.99 -1.975 3.965 -0.71 -0.705 1.415 -0.664 -0.659 1.323 1 I 127 -0.1514 -0.3396 0.9283 0.7885 0.5248 0.3206 -0.596 0.7806 0.1883 -0.555 -0.4061 0.961 -74.471 -54.488 128.959 -26.573 -19.443 46.016 -24.841 -18.175 43.016 2 C 13 0.8307 0.4477 0.3308 -0.5195 0.41 0.7497 -0.2 0.7947 -0.5731 -0.1042 -0.0095 0.1137 -13.982 -1.278 15.261 -4.989 -0.456 5.445 -4.664 -0.426 5.09 3 C 13 0.8298 0.4884 0.2699 -0.34 0.8261 -0.4495 -0.4425 0.2812 0.8515 -0.1023 -0.0077 0.11 -13.73 -1.035 14.764 -4.899 -0.369 5.268 -4.58 -0.345 4.925 4 C 13 -0.1801 -0.2964 0.9379 0.8234 0.4762 0.3086 -0.5381 0.8279 0.1583 -0.0419 -0.0014 0.0433 -5.626 -0.188 5.813 -2.007 -0.067 2.074 -1.877 -0.063 1.939 5 C 13 0.3971 0.7825 0.4796 0.9167 -0.363 -0.1668 -0.0436 -0.5059 0.8615 -0.0121 -0.0105 0.0226 -6.433 -5.618 12.052 -2.296 -2.005 4.3 -2.146 -1.874 4.02 6 H 1 -0.129 -0.3985 0.908 0.7292 0.5824 0.3593 -0.672 0.7085 0.2154 -0.0418 -0.002 0.0438 -5.608 -0.263 5.871 -2.001 -0.094 2.095 -1.871 -0.088 1.958 7 C 13 0.3509 0.9066 0.2345 0.9046 -0.3929 0.1652 -0.2419 -0.1542 0.958 -0.012 -0.0104 0.0225 -6.415 -5.573 11.988 -2.289 -1.988 4.277 -2.14 -1.859 3.999 8 H 1 0.7976 0.5098 0.3224 -0.1538 -0.3451 0.9259 -0.5833 0.7881 0.1969 -0.0546 0.0205 0.0341 -7.332 2.757 4.575 -2.616 0.984 1.632 -2.446 0.92 1.526 9 C 13 0.9277 0.3688 0.0583 -0.2573 0.5185 0.8154 -0.2705 0.7715 -0.5759 -0.005 -0.0044 0.0094 -2.657 -2.333 4.991 -0.948 -0.833 1.781 -0.886 -0.778 1.665 10 H 1 0.7316 0.6374 0.2417 -0.4694 0.7281 -0.4995 -0.4944 0.252 0.8319 -0.0049 -0.0044 0.0093 -2.634 -2.341 4.974 -0.94 -0.835 1.775 -0.879 -0.781 1.659 11 H 1 0.8343 0.4579 0.3069 -0.322 -0.0471 0.9456 -0.4475 0.8877 -0.1082 -0.0029 0.0014 0.0015 -1.553 0.769 0.783 -0.554 0.274 0.28 -0.518 0.257 0.261 12 H 1 -0.2135 -0.2259 0.9505 -0.5287 0.8449 0.082 0.8215 0.4849 0.2998 -0.0016 -9.0E-4 0.0024 -0.266 -0.151 0.416 -0.095 -0.054 0.148 -0.089 -0.05 0.139 13 B 11 -0.0602 0.0683 0.9958 -0.63 0.7713 -0.091 0.7743 0.6328 0.0034 -0.0014 -9.0E-4 0.0023 -0.053 -0.036 0.089 -0.019 -0.013 0.032 -0.018 -0.012 0.03 14 N 14 -0.2479 0.9303 -0.2704 -0.5816 0.0804 0.8095 0.7748 0.3579 0.5211 -0.0015 -0.001 0.0026 0.112 0.076 -0.187 0.04 0.027 -0.067 0.037 0.025 -0.062 15 O 17 -0.2766 -0.059 0.9592 -0.6881 0.7089 -0.1548 0.6708 0.7029 0.2367 -0.002 -0.0012 0.0032 0.145 0.087 -0.232 0.052 0.031 -0.083 0.048 0.029 -0.077 16 O 17 -0.159 0.2772 0.9476 0.7032 -0.6419 0.3057 0.693 0.7149 -0.0928 -0.0026 -0.0017 0.0043 -0.356 -0.227 0.582 -0.127 -0.081 0.208 -0.119 -0.076 0.194 17 C 13 -0.019 0.4848 0.8744 -0.5135 0.7457 -0.4245 0.8579 0.4571 -0.2348 -0.0012 -6.0E-4 0.0019 -0.163 -0.087 0.25 -0.058 -0.031 0.089 -0.054 -0.029 0.083 18 C 13 -0.1997 0.1482 0.9686 -0.6494 0.7202 -0.2441 0.7338 0.6777 0.0476 -6.0E-4 -5.0E-4 0.0011 -0.085 -0.067 0.153 -0.03 -0.024 0.055 -0.028 -0.022 0.051 19 C 13 -0.381 -0.2475 0.8908 0.7715 -0.6161 0.1588 0.5095 0.7478 0.4257 -0.0026 -0.0019 0.0045 -0.344 -0.255 0.598 -0.123 -0.091 0.214 -0.115 -0.085 0.2 20 C 13 0.1032 -0.234 0.9668 -0.5966 0.7631 0.2484 0.7959 0.6024 0.0609 -0.0012 -2.0E-4 0.0014 -0.162 -0.023 0.185 -0.058 -0.008 0.066 -0.054 -0.008 0.062 21 C 13 -0.0018 0.3381 0.9411 -0.6816 0.6882 -0.2486 0.7318 0.6419 -0.2292 -0.0052 -0.0039 0.009 -2.769 -2.054 4.824 -0.988 -0.733 1.721 -0.924 -0.685 1.609 22 H 1 -0.0605 0.2146 0.9748 0.841 -0.5151 0.1656 0.5377 0.8298 -0.1493 -0.0017 -0.0014 0.0031 -0.91 -0.762 1.671 -0.325 -0.272 0.596 -0.303 -0.254 0.558 23 H 1 0.0396 0.6834 0.729 -0.4982 0.6459 -0.5784 0.8661 0.3403 -0.3661 -0.0018 -9.0E-4 0.0027 -0.977 -0.472 1.449 -0.348 -0.168 0.517 -0.326 -0.157 0.483 24 H 1 -0.0259 0.556 0.8308 -0.5578 0.6816 -0.4736 0.8296 0.4757 -0.2925 -7.0E-4 -5.0E-4 0.0012 -0.373 -0.285 0.658 -0.133 -0.102 0.235 -0.124 -0.095 0.22 25 H 1 -0.2314 -0.0363 0.9722 0.7429 -0.6518 0.1525 0.6281 0.7575 0.1778 -6.0E-4 -5.0E-4 0.0012 -0.334 -0.286 0.62 -0.119 -0.102 0.221 -0.112 -0.095 0.207 26 H 1 -0.1455 0.05 0.9881 -0.6183 0.7751 -0.1302 0.7723 0.6299 0.0819 -5.0E-4 -4.0E-4 9.0E-4 -0.256 -0.21 0.466 -0.091 -0.075 0.166 -0.085 -0.07 0.155 27 H 1 -0.0763 0.2022 0.9764 0.7355 -0.6497 0.192 0.6732 0.7328 -0.0992 -5.0E-4 -5.0E-4 0.001 -0.291 -0.248 0.538 -0.104 -0.088 0.192 -0.097 -0.083 0.179 28 H 1 -0.4507 -0.1838 0.8736 0.7934 -0.531 0.2976 0.4092 0.8272 0.3851 -0.0015 -0.0014 0.0028 -0.779 -0.733 1.512 -0.278 -0.262 0.539 -0.26 -0.244 0.504 29 H 1 -0.2386 -0.492 0.8373 0.8743 -0.4841 -0.0353 0.4227 0.7236 0.5456 -0.0059 -0.0046 0.0105 -3.129 -2.452 5.581 -1.117 -0.875 1.992 -1.044 -0.818 1.862 30 H 1 0.0848 0.0769 0.9934 -0.2891 0.956 -0.0493 0.9535 0.2831 -0.1033 -0.0012 -8.0E-4 0.002 -0.66 -0.408 1.068 -0.235 -0.146 0.381 -0.22 -0.136 0.356 31 H 1 PT7049.800S 2024-10-23T11:31:30.000 -19.28995 -19.28824 -14.55628 -10.37426 -10.37193 -10.36565 -10.36416 -10.36026 -10.30182 -10.29706 -10.29428 -10.29126 -10.28959 -10.28750 -6.94403 -6.85778 -4.87061 -4.86966 -4.86889 -1.90569 -1.90553 -1.90494 -1.90403 -1.90395 -1.19761 -1.17037 -1.10820 -0.95906 -0.90392 -0.88531 -0.84731 -0.83924 -0.83228 -0.76676 -0.74146 -0.69741 -0.69390 -0.68378 -0.67695 -0.64291 -0.64053 -0.60666 -0.60348 -0.59374 -0.57810 -0.56863 -0.56144 -0.54493 -0.53689 -0.53546 -0.51033 -0.50925 -0.50603 -0.50140 -0.47194 -0.47069 -0.46062 -0.44993 -0.44737 -0.43301 -0.43095 -0.39768 -0.33580 -0.33296 -0.32070 -0.27432 -0.26672 -0.25254 0.05296 0.05954 0.06935 0.08220 0.09876 0.10303 0.11058 0.12014 0.12801 0.13839 0.14079 0.14991 0.15605 0.16802 0.16856 0.17438 0.18381 0.18574 0.18890 0.19571 0.19806 0.20440 0.21356 0.21652 0.22091 0.22553 0.23150 0.23353 0.25280 0.25829 0.26267 0.26711 0.27723 0.28091 0.28263 0.28617 0.29438 0.30009 0.30853 0.31085 0.31831 0.32653 0.32663 0.33178 0.33709 0.34004 0.34334 0.35084 0.35441 0.36031 0.36856 0.37411 0.38059 0.39124 0.39633 0.40783 0.40958 0.41641 0.42093 0.42541 0.42823 0.43113 0.43528 0.43576 0.44096 0.45100 0.46056 0.46455 0.46901 0.47191 0.47538 0.47704 0.48723 0.49058 0.49358 0.49682 0.50618 0.50952 0.51927 0.51995 0.52601 0.52970 0.53738 0.54281 0.55185 0.55507 0.56138 0.56548 0.56651 0.57490 0.57649 0.58059 0.59172 0.60171 0.60494 0.61007 0.61876 0.62238 0.63437 0.64259 0.64382 0.66072 0.67273 0.68285 0.69758 0.70717 0.71691 0.72627 0.72788 0.74427 0.74983 0.75612 0.76038 0.76939 0.77479 0.78178 0.78843 0.79127 0.79387 0.80383 0.82384 0.83325 0.83455 0.84529 0.85092 0.86368 0.86427 0.87372 0.88734 0.89085 0.90201 0.91342 0.91784 0.92234 0.93025 0.93732 0.94775 0.95717 0.96282 0.96706 0.98772 0.99007 1.00153 1.01338 1.02109 1.03036 1.03312 1.04050 1.04305 1.04531 1.05163 1.05628 1.06174 1.07172 1.07639 1.07991 1.08400 1.09247 1.09638 1.10124 1.10642 1.11410 1.12072 1.12815 1.13383 1.14498 1.14930 1.15615 1.16358 1.16841 1.18034 1.18568 1.18981 1.19353 1.19880 1.20750 1.21452 1.22190 1.22718 1.24236 1.24780 1.25424 1.26107 1.26511 1.27657 1.28084 1.28513 1.30443 1.30754 1.31216 1.32461 1.32971 1.34399 1.34791 1.35331 1.35686 1.36716 1.37383 1.37520 1.38364 1.39630 1.39828 1.40883 1.41066 1.41640 1.41910 1.42796 1.43608 1.43763 1.44394 1.44802 1.45788 1.46366 1.47357 1.48592 1.49468 1.50028 1.50520 1.51713 1.52410 1.52582 1.53998 1.54472 1.55662 1.56256 1.57772 1.58876 1.59166 1.59827 1.60357 1.61263 1.62505 1.63114 1.63727 1.63979 1.65523 1.66438 1.67314 1.68313 1.68584 1.69904 1.71211 1.71656 1.72574 1.72899 1.73342 1.74332 1.74447 1.76092 1.77152 1.77572 1.78920 1.79834 1.82115 1.82469 1.83795 1.85087 1.85573 1.86499 1.87849 1.88150 1.89694 1.91024 1.92403 1.93501 1.94298 1.95308 1.96509 1.98204 1.98336 1.99536 2.01029 2.01744 2.02177 2.03304 2.03787 2.06509 2.08329 2.08911 2.09767 2.09854 2.12748 2.13433 2.15818 2.18011 2.18791 2.20390 2.24186 2.24781 2.25738 2.28454 2.29548 2.34986 2.36027 2.36683 2.37125 2.39746 2.40075 2.40997 2.41362 2.42933 2.44566 2.46059 2.47148 2.47556 2.47952 2.51405 2.51872 2.53573 2.56877 2.58180 2.59036 2.61324 2.62306 2.63428 2.64387 2.65825 2.67871 2.68103 2.69244 2.70103 2.71309 2.72147 2.73478 2.74239 2.75807 2.77134 2.77809 2.78789 2.79027 2.79335 2.79906 2.80592 2.81132 2.82347 2.82918 2.83351 2.84815 2.86317 2.86976 2.87253 2.88597 2.88965 2.90067 2.90836 2.90970 2.92185 2.92999 2.94100 2.95968 2.96775 2.99097 3.00834 3.01365 3.02245 3.03132 3.04004 3.04669 3.04985 3.05721 3.06876 3.07361 3.08627 3.10152 3.11133 3.11912 3.12269 3.12776 3.13603 3.14460 3.14949 3.15469 3.15836 3.15915 3.17344 3.18203 3.18934 3.19129 3.20682 3.21214 3.21820 3.22125 3.22768 3.23441 3.24324 3.24639 3.25683 3.26011 3.26420 3.26593 3.27383 3.27445 3.28837 3.29323 3.30432 3.31166 3.31640 3.31694 3.33288 3.33573 3.34471 3.34820 3.35262 3.36801 3.37608 3.38635 3.39176 3.39427 3.40002 3.40447 3.42509 3.42866 3.43005 3.43506 3.44159 3.45334 3.46031 3.46051 3.47582 3.49127 3.50104 3.50525 3.50822 3.51379 3.52190 3.53066 3.54165 3.55638 3.56257 3.57826 3.58366 3.59047 3.59338 3.59514 3.61563 3.61753 3.64125 3.64895 3.66149 3.67026 3.67568 3.68088 3.69585 3.70901 3.71450 3.71911 3.73356 3.74062 3.75024 3.76064 3.78098 3.78717 3.78855 3.79608 3.80592 3.81155 3.82190 3.82829 3.83677 3.84234 3.84696 3.85472 3.85779 3.87604 3.88899 3.89001 3.90775 3.90923 3.92222 3.93296 3.94689 3.95225 3.95986 3.96613 3.97775 3.99061 3.99990 4.00705 4.01602 4.04047 4.05672 4.06863 4.07819 4.08036 4.09548 4.10382 4.11999 4.13150 4.14203 4.15239 4.15435 4.16748 4.17729 4.18325 4.19176 4.19807 4.21332 4.23438 4.24102 4.24354 4.25474 4.26314 4.26999 4.27690 4.27936 4.29194 4.29976 4.30829 4.31819 4.33578 4.34131 4.34868 4.35398 4.35629 4.36648 4.37247 4.38333 4.38660 4.39456 4.39757 4.40095 4.41748 4.41822 4.42854 4.43432 4.44622 4.47348 4.48172 4.51776 4.53864 4.55318 4.56896 4.58136 4.59846 4.61806 4.63743 4.65495 4.66669 4.67443 4.68373 4.68866 4.69470 4.71485 4.72611 4.73413 4.74522 4.75553 4.75964 4.76739 4.77606 4.78705 4.80648 4.82108 4.82648 4.83970 4.85476 4.86123 4.86499 4.88883 4.91104 4.93349 4.94996 4.95908 4.97027 4.98195 4.98948 5.01187 5.02278 5.04710 5.05058 5.05230 5.08816 5.09825 5.13122 5.14113 5.16738 5.19185 5.19692 5.20814 5.21468 5.24003 5.24592 5.25142 5.27201 5.30150 5.31137 5.32128 5.33171 5.34637 5.35304 5.37142 5.38102 5.40577 5.41015 5.41718 5.43330 5.44261 5.45209 5.47478 5.49249 5.50240 5.52212 5.53478 5.55171 5.56204 5.58054 5.60506 5.60932 5.62796 5.62881 5.63889 5.67797 5.68098 5.69472 5.70655 5.71473 5.73712 5.76249 5.76510 5.76978 5.80287 5.80632 5.88096 5.91087 5.91567 5.93275 5.94913 6.00105 6.01004 6.01041 6.07494 6.09885 6.11373 6.18029 6.20933 6.23148 6.26882 6.31193 6.45390 6.50891 6.65418 6.85941 6.88946 6.97238 7.02395 7.06954 7.19573 7.24908 7.27364 7.36754 7.65801 16.46026 22.68854 22.97034 23.17003 23.26268 23.29406 23.33777 23.40202 23.47258 23.52403 23.87197 23.96130 33.10982 34.90750 34.97741 35.07807 43.09567 44.24575 44.33836 119.85060 -19.28993 -19.28825 -14.55629 -10.37426 -10.37191 -10.36566 -10.36416 -10.36028 -10.29594 -10.29317 -10.29157 -10.29015 -10.28828 -10.28761 -6.94403 -6.85739 -4.87037 -4.86903 -4.86871 -1.90535 -1.90507 -1.90476 -1.90361 -1.90359 -1.19760 -1.17036 -1.10821 -0.95161 -0.90393 -0.88532 -0.84423 -0.83243 -0.82715 -0.76675 -0.74145 -0.69360 -0.69233 -0.67634 -0.67044 -0.64269 -0.64050 -0.60664 -0.59669 -0.59343 -0.57808 -0.56862 -0.56140 -0.54487 -0.52937 -0.52799 -0.50979 -0.50690 -0.50501 -0.50117 -0.47153 -0.45822 -0.45788 -0.44969 -0.44708 -0.43286 -0.42580 -0.39766 -0.33376 -0.32576 -0.27353 -0.26541 -0.26365 0.00941 0.05215 0.06903 0.07137 0.08240 0.09886 0.10327 0.11094 0.12032 0.12830 0.13954 0.14087 0.15016 0.15656 0.16835 0.16920 0.17473 0.18392 0.18627 0.18953 0.19605 0.19866 0.20461 0.21368 0.21691 0.22256 0.23021 0.23219 0.23507 0.25314 0.25878 0.26329 0.26816 0.27908 0.28132 0.28277 0.28650 0.29478 0.30096 0.30954 0.31116 0.31931 0.32699 0.32825 0.33267 0.33751 0.34108 0.34565 0.35247 0.35568 0.36413 0.36966 0.37451 0.38278 0.39391 0.39873 0.40866 0.41085 0.42063 0.42265 0.42604 0.43086 0.43145 0.43543 0.43799 0.44320 0.45256 0.46208 0.46620 0.47068 0.47251 0.47566 0.47732 0.48869 0.49135 0.49406 0.49747 0.50707 0.51048 0.51948 0.52091 0.52659 0.53049 0.53849 0.54341 0.55225 0.55542 0.56363 0.56827 0.57039 0.57630 0.57779 0.58118 0.59239 0.60263 0.60653 0.61289 0.61925 0.62498 0.63511 0.64453 0.64536 0.66325 0.67372 0.68442 0.69861 0.70832 0.71741 0.72722 0.72958 0.74689 0.75059 0.75826 0.76220 0.77277 0.77967 0.78387 0.79070 0.79233 0.79624 0.80586 0.82473 0.83409 0.83548 0.84569 0.85215 0.86523 0.86772 0.87721 0.88803 0.89316 0.90260 0.91545 0.92106 0.92518 0.93257 0.93797 0.94907 0.95773 0.96405 0.96754 0.98835 0.99068 1.00214 1.01353 1.02226 1.03109 1.03397 1.04152 1.04409 1.04654 1.05380 1.05757 1.06301 1.07328 1.07739 1.08095 1.08600 1.09311 1.09785 1.10322 1.10787 1.11477 1.12139 1.12906 1.13488 1.14771 1.15056 1.15776 1.16539 1.16967 1.18080 1.18724 1.19071 1.19462 1.20038 1.20955 1.21564 1.22276 1.22901 1.24782 1.25079 1.25489 1.26203 1.26691 1.27738 1.28192 1.28772 1.30575 1.31137 1.31560 1.32693 1.33130 1.34659 1.35069 1.35427 1.35957 1.37192 1.37541 1.37731 1.38489 1.39845 1.39947 1.40955 1.41348 1.41739 1.42287 1.42959 1.43844 1.43977 1.44515 1.45028 1.45836 1.46394 1.47663 1.48628 1.49671 1.50062 1.50778 1.51842 1.52607 1.52732 1.54149 1.54930 1.55883 1.56277 1.57790 1.59081 1.59255 1.59994 1.60445 1.61353 1.62619 1.63205 1.63833 1.64179 1.65584 1.66491 1.67462 1.68451 1.68742 1.70053 1.71432 1.71855 1.72731 1.72980 1.73501 1.74533 1.74686 1.76393 1.77282 1.77656 1.79061 1.80033 1.82173 1.82601 1.83967 1.85131 1.85714 1.86757 1.87995 1.88309 1.90939 1.91570 1.92574 1.93571 1.94354 1.95384 1.96550 1.98225 1.98428 1.99590 2.01287 2.01910 2.02570 2.03416 2.04320 2.06618 2.08418 2.08916 2.09841 2.10003 2.12763 2.13568 2.16088 2.18299 2.18958 2.20564 2.24242 2.25034 2.26270 2.28466 2.29563 2.35037 2.36366 2.37101 2.37266 2.39837 2.40257 2.41193 2.41680 2.43003 2.45256 2.46363 2.47258 2.47880 2.48357 2.51458 2.51939 2.53629 2.56898 2.58510 2.59469 2.61556 2.62338 2.63447 2.64403 2.65878 2.68155 2.68729 2.69537 2.70650 2.71415 2.72260 2.73614 2.74266 2.76116 2.77306 2.77860 2.78915 2.79395 2.79538 2.80066 2.80683 2.81333 2.82533 2.83484 2.83812 2.85013 2.86361 2.87116 2.87374 2.88808 2.89561 2.90388 2.90916 2.91153 2.92274 2.93085 2.94258 2.96059 2.96913 2.99160 3.00908 3.01442 3.02505 3.03279 3.04122 3.04818 3.05242 3.06076 3.07000 3.07703 3.08692 3.10412 3.11270 3.12219 3.12540 3.13101 3.13771 3.14644 3.15059 3.15837 3.15994 3.16369 3.17489 3.18491 3.19097 3.19283 3.20878 3.21436 3.22099 3.22838 3.23300 3.23983 3.24661 3.24821 3.25779 3.26355 3.26531 3.26816 3.27500 3.27567 3.29043 3.29395 3.30684 3.31328 3.31963 3.32056 3.33458 3.33988 3.34631 3.35355 3.35961 3.36928 3.37860 3.38969 3.39390 3.39662 3.40247 3.41003 3.42670 3.42934 3.43380 3.43788 3.44191 3.45633 3.46295 3.47114 3.47619 3.49359 3.50282 3.50944 3.51166 3.51876 3.53110 3.53514 3.54463 3.56393 3.56828 3.58194 3.59069 3.59335 3.59763 3.60263 3.61720 3.62096 3.64159 3.64934 3.66542 3.67081 3.68362 3.69482 3.70401 3.71157 3.71552 3.72306 3.73529 3.74260 3.75050 3.76123 3.78165 3.78759 3.78862 3.79813 3.80685 3.81380 3.82294 3.82855 3.83830 3.84506 3.84977 3.85914 3.86047 3.87706 3.88992 3.89432 3.91186 3.91525 3.92734 3.93524 3.94909 3.95453 3.96076 3.96756 3.97921 3.99154 4.00018 4.00735 4.01639 4.04115 4.05698 4.06954 4.07882 4.08109 4.09676 4.10709 4.12033 4.13160 4.14284 4.15319 4.15669 4.16785 4.17970 4.18422 4.19273 4.20039 4.21358 4.23519 4.24128 4.24414 4.25596 4.26755 4.27191 4.27830 4.28032 4.29457 4.30371 4.30895 4.31881 4.33815 4.34278 4.34957 4.35492 4.35739 4.37008 4.37734 4.38542 4.38743 4.39581 4.40065 4.40596 4.41924 4.42062 4.43549 4.44308 4.44787 4.47525 4.48291 4.51884 4.53892 4.55836 4.56975 4.58151 4.59930 4.61846 4.63754 4.65782 4.66956 4.67583 4.68580 4.69145 4.69605 4.71532 4.72788 4.73439 4.75051 4.75635 4.76365 4.76876 4.77804 4.78739 4.80788 4.82161 4.82865 4.84261 4.85902 4.86616 4.86743 4.88897 4.91109 4.93444 4.95005 4.95951 4.97089 4.98271 4.98955 5.01226 5.02288 5.04837 5.05137 5.05981 5.08820 5.09828 5.13271 5.14166 5.16739 5.19192 5.19694 5.20815 5.21473 5.24174 5.24814 5.25210 5.27203 5.30159 5.31145 5.32131 5.33227 5.34697 5.35307 5.37147 5.38516 5.40787 5.41231 5.41844 5.43352 5.44515 5.45287 5.47526 5.49324 5.50823 5.52216 5.53505 5.55190 5.56722 5.58062 5.60508 5.60949 5.62802 5.62887 5.63897 5.67965 5.68412 5.69481 5.70737 5.71755 5.73714 5.76297 5.76586 5.77009 5.80299 5.80639 5.88097 5.91088 5.91568 5.93276 5.94917 6.00113 6.01018 6.01589 6.07728 6.09885 6.11374 6.18427 6.20934 6.23150 6.26883 6.31194 6.45390 6.50891 6.65790 6.85942 6.88948 6.97239 7.02396 7.06955 7.19573 7.24909 7.27364 7.36754 7.65802 16.46025 22.70498 22.97669 23.17053 23.26225 23.29506 23.33779 23.40201 23.47258 23.52403 23.87197 23.96227 33.10982 34.90764 34.97825 35.07818 43.09603 44.24576 44.33836 119.84943 2-A. 2.8872 10.2489 -2.7033 10.9856 -105.2728 -114.5576 -116.0930 6.8707 -10.8734 -4.7108 6.7017 -2.5832 -4.1185 6.8707 -10.8734 -4.7108 110.9860 -9.5992 -8.5193 26.7254 13.5503 -3.5802 4.7798 -19.3174 0.2590 0.4386 -4134.0728 -1654.5569 -677.0338 -66.0728 -146.7965 29.0034 -6.9140 -24.3176 -13.9379 -913.1218 -781.9356 -392.0603 -19.6127 -8.6319 -9.9598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-10-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-956.683958 S2=0.762202 S2-1=0. S2A=0.750093 RMSD=9.205e-09 Dipole=1.2692556,-3.7457246,1.7431995 Quadrupole=5.7678273,-3.3534411,-2.4143862,-3.5014202,8.6659276,-3.1824952 PG=C01 [X(C11H16B1I1N1O2)] 0 0.518829663 1.84151998 -0.4915285222 0 -2.5851692195 0.8331589741 0.1954989303 0 -2.7232965937 0.1078483318 1.3621217692 0 -3.1860911076 0.5000561224 -1.0027961872 0 -3.519318204 -1.0458564289 1.3187054681 0 -2.2318633082 0.4179316935 2.2888242385 0 -3.9867235889 -0.6490454232 -1.0269438554 0 -3.0265856348 1.0985582718 -1.9030092908 0 -4.1446105403 -1.4215574966 0.127404472 0 -3.6584877578 -1.6471106603 2.2217227051 0 -4.4818047732 -0.947122993 -1.9549664558 0 -4.7664671093 -2.3191741122 0.0994762924 0 1.7390027014 -0.8844164367 -1.005632252 0 1.7126777168 -1.4465323939 0.4674314181 0 0.7083400956 -1.4296185797 -1.6726519287 0 2.9875900265 -0.4425708311 -1.2483782007 0 0.2439673239 -1.5106436592 0.6912364275 0 2.6165821695 -0.476970378 1.137712531 0 2.3095571163 -2.805493728 0.4576363242 0 -0.3054964238 -1.796225278 -0.7356989969 0 3.5794698773 -0.0502925562 -0.0138906917 0 -0.0936061224 -0.526657834 1.0359528715 0 -0.0128674625 -2.2872736322 1.4243306336 0 2.016274719 0.3794415625 1.4676920965 0 3.1302065783 -0.9456473728 1.9883280391 0 1.7325476345 -3.4594566292 -0.2071612515 0 3.3426594729 -2.7535030455 0.0930169998 0 2.2959132893 -3.2105741532 1.4787382371 0 -0.5516546665 -2.8582418006 -0.8861825734 0 -1.2041069895 -1.1926989889 -0.9162354095 0 3.6995251899 1.0424348365 -0.0067202139 0 4.5678809277 -0.5273143613 0.0667103756