Gaussian 16 GINC-BERON05 GRUFOR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 62 63 349 (5D, 7F) def2SVP 117 117 C1[X(C10H25BN5)] C1[X(C10H25BN5)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 200.95149999999995 0 2 AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.8378,-.8433,-.0822;.706,-1.137,-.1603;1.5341,-1.58,.8096;2.8557,-1.5037,.4084;2.8471,-.9971,-.8513;1.5208,-.7827,-1.1759;1.1776,-1.9434,1.6842;3.6825,-1.8104,1.0408;3.6652,-.775,-1.5286;1.1302,-.4457,-2.0483;-.8152,.3947,.5628;.122,2.629,.5503;-.9141,1.8994,1.1615;-.7882,1.7687,2.2435;-1.9186,2.2349,.8739;-.0077,2.7601,-.8803;-.9968,3.1745,-1.1294;.757,3.4496,-1.2704;.0837,1.7873,-1.4089;1.4521,2.2982,.9959;2.1772,3.0217,.5912;1.5021,2.3508,2.0943;1.7797,1.2813,.6919;-1.5485,-1.8788,.8766;-2.4058,-1.4696,1.9588;-1.4257,-3.3066,.7486;-3.4105,-1.9295,1.8711;-2.0091,-1.7582,2.9538;-2.5384,-.3797,1.9508;-1.0587,-3.7672,1.6873;-2.3937,-3.8002,.5177;-.713,-3.5644,-.0462;-1.33,-.6199,-1.5668;-.763,-1.3278,-2.6852;-2.3891,.282,-1.9344;-1.5436,-1.8723,-3.2534;-.2547,-.6554,-3.4065;-.0295,-2.0674,-2.3379;-2.049,1.0201,-2.6878;-3.2603,-.2413,-2.3828;-2.7417,.8429,-1.0585; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=85_TMA_TS.log chk=85_TMA_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 12 14 12 12 14 1 1 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 16 16 16 20 20 20 24 24 25 25 25 26 26 26 33 33 34 34 34 35 35 35 2 11 24 33 3 6 4 7 5 8 6 9 10 13 13 16 20 14 15 17 18 19 21 22 23 25 26 27 28 29 30 31 32 34 35 36 37 38 39 40 41 1.5735 1.3961 1.58 1.58 1.35 1.3494 1.3832 1.012 1.3577 1.0851 1.3821 1.0851 1.0135 1.6225 1.4069 1.4425 1.4413 1.0971 1.0975 1.1009 1.101 1.1109 1.1013 1.1008 1.1108 1.44 1.4387 1.1084 1.1093 1.098 1.1082 1.1109 1.0982 1.44 1.4387 1.1084 1.1093 1.098 1.1082 1.1109 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 11 11 24 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 13 13 16 11 11 11 12 12 14 12 12 12 17 17 18 12 12 12 21 21 22 1 1 25 24 24 24 27 27 28 24 24 24 30 30 31 1 1 34 33 33 33 36 36 37 33 33 33 39 39 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 11 24 33 24 33 33 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 20 20 12 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 99.9376 110.4306 106.5837 107.9447 108.2832 121.5183 128.8601 125.5069 104.8597 111.0749 121.5094 127.3753 106.4757 122.9117 130.6126 106.3712 130.5964 123.0323 111.2184 120.1571 128.5792 114.3196 115.2353 114.2306 106.0082 104.2682 104.0402 113.9338 113.6794 113.5795 109.839 110.2369 112.6354 107.9479 107.2085 108.8214 110.0793 109.8406 113.4329 107.7811 107.8593 107.6595 122.5186 123.918 113.5565 111.2408 112.787 110.3951 106.6886 107.5643 107.933 111.4301 112.6513 110.6559 106.2556 107.4906 108.1048 122.5186 123.918 113.5565 111.2408 112.787 110.3951 106.6886 107.5643 107.933 111.4301 112.6513 110.6559 106.2556 107.4906 108.1048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 1 1 11 11 13 13 19 19 -1 -2 176.1527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7006 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 11 11 24 24 33 33 2 2 2 24 24 24 33 33 33 2 2 11 11 33 33 2 2 11 11 24 24 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 16 20 20 20 13 13 13 20 20 20 13 13 13 16 16 16 1 1 1 26 26 26 1 1 1 25 25 25 1 1 1 35 35 35 1 1 1 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 2 2 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 33 33 33 33 33 33 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 34 34 34 34 34 34 35 35 35 35 35 35 3 6 3 6 3 6 12 14 15 12 14 15 12 14 15 25 26 25 26 25 26 34 35 34 35 34 35 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 11 14 15 11 14 15 17 18 19 17 18 19 21 22 23 21 22 23 27 28 29 27 28 29 30 31 32 30 31 32 36 37 38 36 37 38 39 40 41 39 40 41 78.0236 -90.343 -35.4954 156.138 -169.3642 22.2692 41.2266 -80.771 160.0313 158.4631 36.4655 -82.7322 -69.8237 168.1786 48.9809 128.0322 -52.9834 19.7189 -161.2967 -106.1139 72.8705 33.9795 -147.0361 140.7196 -40.296 -93.6014 85.383 -170.1673 11.9802 0.0546 -177.7979 170.5653 -11.6788 -0.0854 177.6705 -0.0044 179.9678 177.6916 -2.3362 -0.047 179.84 179.9838 -0.1292 0.0846 -177.4331 -179.813 2.6693 63.5768 177.6476 -50.0895 -71.7307 42.34 174.6029 53.664 172.4904 -65.7561 -170.5741 -51.7478 70.0058 -170.8535 -52.3275 68.1952 53.7992 172.3252 -67.152 123.7641 -116.4031 4.4273 -55.3165 64.5163 -174.6533 124.1471 -116.5359 4.6077 -56.7871 62.5299 -176.3265 123.7641 -116.4031 4.4273 -55.3165 64.5163 -174.6533 124.1471 -116.5359 4.6077 -56.7871 62.5299 -176.3265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 365 A 349 A 575 365 1228.2587739858 41 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 46 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05470 0.00065 0.00253 0.00285 0.00343 0.00394 0.00490 0.00511 0.00624 0.00659 0.00792 0.00869 0.00925 0.01185 0.01233 0.01286 0.01423 0.01721 0.02055 0.02254 0.02392 0.03220 0.03501 0.03949 0.04090 0.04333 0.04836 0.05412 0.05623 0.06045 0.06066 0.06071 0.06087 0.06110 0.06159 0.06231 0.06238 0.06258 0.06345 0.06380 0.06511 0.07423 0.08577 0.09145 0.09681 0.10161 0.10526 0.10733 0.10948 0.12407 0.12505 0.12689 0.12876 0.12996 0.13302 0.13320 0.14127 0.14873 0.15054 0.15907 0.16101 0.16262 0.16673 0.16920 0.16983 0.17084 0.17283 0.18056 0.18140 0.18298 0.19059 0.19505 0.19802 0.20424 0.21537 0.22901 0.23617 0.25795 0.27205 0.29535 0.30547 0.31024 0.31121 0.31202 0.31452 0.31543 0.31602 0.31692 0.31850 0.33963 0.34029 0.34118 0.34228 0.34302 0.34828 0.34918 0.35127 0.35188 0.35293 0.35680 0.36618 0.38355 0.38515 0.38914 0.39178 0.39658 0.39758 0.39995 0.40167 0.41168 0.43026 0.44082 0.46638 0.46986 0.47916 0.48726 0.58500 1.778350210e-10 -2.94828934e-08 Linear search 1 2 0.00033971 0.00000008 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.96217 2.60875 2.87602 2.88671 2.55411 2.55428 2.61259 1.91546 2.56670 2.05076 2.61249 2.05064 1.91646 3.01769 2.65160 2.72661 2.72343 2.07199 2.07384 2.08047 2.08022 2.09990 2.08122 2.07963 2.09688 2.72314 2.72656 2.10473 2.09302 2.07786 2.09423 2.10351 2.08367 2.72934 2.72426 2.10296 2.09374 2.08381 2.09279 2.10435 2.07612 1.70058 1.92455 1.90801 1.82314 1.85828 2.18292 2.22573 2.22009 1.82668 1.94139 2.09641 2.24517 1.85777 2.14695 2.27845 1.85692 2.27881 2.14745 1.94192 2.08972 2.25096 2.00081 2.02247 1.99932 1.86879 1.80242 1.80297 1.99227 1.98682 1.98495 1.91744 1.92309 1.96514 1.88376 1.87061 1.90138 1.91996 1.91668 1.98163 1.88092 1.88109 1.88041 2.04711 2.06413 1.94365 1.98061 1.94418 1.92649 1.85681 1.87237 1.87854 1.94393 1.98690 1.93283 1.85498 1.87447 1.86479 2.04234 2.04977 1.93647 1.98423 1.94400 1.93352 1.85661 1.86429 1.87546 1.94292 1.98066 1.92724 1.85788 1.87823 1.87207 3.16168 3.08882 1.40987 -1.55068 -0.48308 2.83955 -2.94626 0.37638 0.72109 -1.39863 2.82043 2.70396 0.58425 -1.47988 -1.25475 2.90872 0.84460 2.66328 -1.21187 0.85249 -3.02266 -1.28732 1.12072 1.28857 -2.62422 3.10862 -0.80417 -1.05022 1.32018 -2.98029 0.14053 0.01251 3.13334 2.98052 -0.12744 -0.01293 -3.12088 -0.00757 3.13742 -3.12616 0.01883 -0.00063 -3.13988 3.13721 -0.00204 0.00865 3.11266 -3.13507 -0.03105 1.09316 3.07643 -0.88790 -1.29684 0.68644 3.00529 0.93920 3.01245 -1.14421 -2.94390 -0.87066 1.25588 -2.94298 -0.87560 1.23068 0.94957 3.01695 -1.15996 1.38898 -2.79917 -0.71333 -1.06694 1.02808 3.11393 2.79011 -1.39616 0.70533 -1.04454 1.05237 -3.12932 1.36344 -2.82255 -0.73603 -1.05420 1.04299 3.12951 2.83490 -1.35275 0.74975 -1.03404 1.06150 -3.11918 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 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-0.00021 -0.00015 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00013 0.00013 -0.00003 0.00002 0.00001 -0.00012 -0.00013 -0.00009 -0.00005 -0.00006 -0.00002 -0.00059 -0.00060 -0.00060 -0.00067 -0.00068 -0.00069 -0.00027 -0.00027 -0.00028 -0.00020 -0.00021 -0.00021 0.00031 0.00032 0.00032 0.00027 0.00028 0.00028 0.00013 0.00014 0.00014 0.00010 0.00010 0.00010 -0.00012 -0.00012 -0.00012 -0.00005 -0.00005 -0.00005 2.96216 2.60882 2.87600 2.88669 2.55411 2.55428 2.61258 1.91546 2.56670 2.05076 2.61249 2.05064 1.91646 3.01758 2.65159 2.72661 2.72343 2.07199 2.07383 2.08047 2.08022 2.09990 2.08121 2.07963 2.09688 2.72315 2.72656 2.10473 2.09302 2.07786 2.09423 2.10351 2.08367 2.72933 2.72426 2.10296 2.09374 2.08381 2.09279 2.10436 2.07612 1.70055 1.92454 1.90802 1.82314 1.85831 2.18292 2.22568 2.22013 1.82668 1.94139 2.09638 2.24520 1.85777 2.14695 2.27845 1.85692 2.27882 2.14744 1.94191 2.08975 2.25093 2.00082 2.02245 1.99940 1.86874 1.80249 1.80296 1.99228 1.98682 1.98495 1.91742 1.92310 1.96517 1.88376 1.87058 1.90139 1.91996 1.91668 1.98164 1.88092 1.88110 1.88040 2.04713 2.06408 1.94365 1.98062 1.94416 1.92649 1.85681 1.87237 1.87854 1.94392 1.98690 1.93283 1.85499 1.87447 1.86480 2.04238 2.04974 1.93650 1.98422 1.94401 1.93351 1.85661 1.86429 1.87545 1.94293 1.98066 1.92724 1.85788 1.87823 1.87206 3.16155 3.08884 1.40992 -1.55064 -0.48301 2.83961 -2.94618 0.37644 0.72110 -1.39864 2.82038 2.70395 0.58422 -1.47994 -1.25472 2.90873 0.84456 2.66297 -1.21223 0.85223 -3.02297 -1.28762 1.12036 1.28835 -2.62437 3.10838 -0.80434 -1.05043 1.32004 -2.98029 0.14053 0.01253 3.13335 2.98050 -0.12743 -0.01295 -3.12088 -0.00757 3.13742 -3.12616 0.01884 -0.00063 -3.13987 3.13720 -0.00204 0.00866 3.11266 -3.13507 -0.03107 1.09324 3.07656 -0.88777 -1.29687 0.68645 3.00530 0.93908 3.01231 -1.14430 -2.94395 -0.87072 1.25586 -2.94357 -0.87620 1.23007 0.94889 3.01627 -1.16065 1.38872 -2.79945 -0.71361 -1.06714 1.02788 3.11372 2.79042 -1.39585 0.70565 -1.04427 1.05265 -3.12903 1.36358 -2.82241 -0.73590 -1.05410 1.04310 3.12961 2.83478 -1.35287 0.74963 -1.03409 1.06145 -3.11924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.001474 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.465251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 16 16 16 20 20 20 24 24 25 25 25 26 26 26 33 33 34 34 34 35 35 35 2 11 24 33 3 6 4 7 5 8 6 9 10 13 13 16 20 14 15 17 18 19 21 22 23 25 26 27 28 29 30 31 32 34 35 36 37 38 39 40 41 1.5675 1.3805 1.5219 1.5276 1.3516 1.3517 1.3825 1.0136 1.3582 1.0852 1.3825 1.0852 1.0141 1.5969 1.4032 1.4429 1.4412 1.0965 1.0974 1.1009 1.1008 1.1112 1.1013 1.1005 1.1096 1.441 1.4428 1.1138 1.1076 1.0996 1.1082 1.1131 1.1026 1.4443 1.4416 1.1128 1.108 1.1027 1.1075 1.1136 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 11 11 24 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 13 13 16 11 11 11 12 12 14 12 12 12 17 17 18 12 12 12 21 21 22 1 1 25 24 24 24 27 27 28 24 24 24 30 30 31 1 1 34 33 33 33 36 36 37 33 33 33 39 39 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 11 24 33 24 33 33 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 20 20 12 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 97.4361 110.2687 109.3209 104.4585 106.4717 125.072 127.5247 127.2018 104.6613 111.2332 120.1153 128.6388 106.4425 123.0113 130.5459 106.3939 130.5664 123.0396 111.2636 119.7319 128.9707 114.6382 115.8791 114.5526 107.0741 103.2712 103.3024 114.1485 113.8366 113.7294 109.8614 110.1852 112.5943 107.9315 107.1782 108.9408 110.0058 109.8176 113.5392 107.769 107.7784 107.7396 117.2908 118.2658 111.3628 113.4806 111.3933 110.3795 106.3873 107.2788 107.6322 111.3793 113.841 110.7431 106.2824 107.3993 106.8448 117.0172 117.4432 110.9518 113.6878 111.3828 110.7825 106.3761 106.8157 107.4557 111.3212 113.4837 110.4227 106.4485 107.6148 107.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 1 11 13 19 -1 181.1507 -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 11 11 24 24 33 33 2 2 2 24 24 24 33 33 33 2 2 11 11 33 33 2 2 11 11 24 24 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 16 20 20 20 13 13 13 20 20 20 13 13 13 16 16 16 1 1 1 26 26 26 1 1 1 25 25 25 1 1 1 35 35 35 1 1 1 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 2 2 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 33 33 33 33 33 33 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 34 34 34 34 34 34 35 35 35 35 35 3 6 3 6 3 6 12 14 15 12 14 15 12 14 15 25 26 25 26 25 26 34 35 34 35 34 35 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 11 14 15 11 14 15 17 18 19 17 18 19 21 22 23 21 22 23 27 28 29 27 28 29 30 31 32 30 31 32 36 37 38 36 37 38 39 40 41 39 40 80.7797 -88.8475 -27.6787 162.6941 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AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.8444,-.1059,-.0629;.0293,1.1819,.1249;.3568,2.0985,-.8129;1.3054,2.9846,-.3371;1.5706,2.6136,.9423;.7739,1.5143,1.2029;-.0694,2.0606,-1.7317;1.7078,3.7967,-.934;2.2496,3.0391,1.6741;.7169,.9533,2.0458;.1386,-.9119,-.6012;2.4184,-1.7075,-.538;1.2154,-1.9084,-1.2317;1.2497,-1.608,-2.2856;.7695,-2.8979,-1.0688;2.3607,-2.0199,.8694;1.9846,-3.045,1.0099;3.3668,-1.9643,1.3125;1.6819,-1.3416,1.4298;3.1317,-.4957,-.8537;4.1429,-.5294,-.4185;3.2387,-.3991,-1.9447;2.6326,.4224,-.4804;-1.8379,.092,-1.1987;-2.2756,-1.0846,-1.9062;-2.9236,1.0217,-1.0026;-3.0648,-1.6578,-1.3685;-2.6972,-.8266,-2.8973;-1.4306,-1.7686,-2.0715;-3.3525,1.3517,-1.9697;-3.7703,.6064,-.4112;-2.5749,1.9231,-.4719;-1.1826,-.6914,1.3069;-2.1688,.0103,2.095;-1.3754,-2.1176,1.3907;-3.2167,-.1805,1.7729;-2.1127,-.2791,3.1631;-2.0112,1.1002,2.0389;-1.3027,-2.473,2.437;-2.3667,-2.4544,1.0114;-.6073,-2.6432,.8069; 0.5371363 0.4460805 0.3565536 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 41 MxSgA2= 41. 1 0.7607 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12366 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 1.49D-01 1.58D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 2.08D-02 4.56D-02. 120 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 5.84D-04 5.22D-03. 120 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 8.43D-06 6.03D-04. 120 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 1.03D-07 3.87D-05. 120 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 1.16D-09 2.75D-06. 120 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 1.02D-11 2.51D-07. 61 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 9.15D-14 2.33D-08. 6 vectors produced by pass 8 Test12= 3.58D-14 1.00D-09 XBig12= 9.45D-16 1.77D-09. 1 vectors produced by pass 9 Test12= 3.58D-14 1.00D-09 XBig12= 5.85D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 908 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 170.358 -4.505 193.778 4.119 6.454 179.573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 B C N C C N H H H H H N C H H C H H H C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.10999 -0.00564 0.01463 -0.00181 -0.00021 0.01500 -0.00087 -0.00013 -0.00020 -0.00083 -0.02179 0.04375 0.28625 -0.00478 -0.00410 0.00392 0.00101 -0.00007 0.00295 -0.00190 0.00028 0.00089 0.00312 -0.01275 0.00202 0.01351 -0.00008 0.00006 -0.00006 0.00000 0.00027 0.00013 -0.01170 0.00820 0.00083 0.00040 -0.00015 0.00004 0.00055 0.00029 -0.00004 157.76716 -6.33906 4.72546 -2.03348 -0.23388 4.84591 -3.88805 -0.59621 -0.89711 -3.70738 -97.39553 14.13538 321.79707 -21.34646 -18.30742 4.41244 4.50710 -0.30940 13.18215 -2.13397 1.26190 3.97800 13.94972 -4.11828 2.27039 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-0.0039 0.009 -2.683 -2.096 4.779 -0.957 -0.748 1.705 -0.895 -0.699 1.594 17 H 1 0.3218 0.8871 -0.3308 0.7141 -0.4568 -0.5304 0.6217 0.0656 0.7805 -0.0045 -0.0029 0.0074 -2.396 -1.559 3.955 -0.855 -0.556 1.411 -0.799 -0.52 1.319 18 H 1 0.3706 0.8966 -0.2423 0.9054 -0.4069 -0.121 0.2071 0.1746 0.9626 -0.0056 -0.0024 0.008 -2.968 -1.281 4.249 -1.059 -0.457 1.516 -0.99 -0.427 1.417 19 H 1 -0.4181 0.4176 0.8067 0.7881 -0.2749 0.5508 0.4518 0.866 -0.2142 -0.0091 -0.0048 0.0139 -1.225 -0.641 1.866 -0.437 -0.229 0.666 -0.409 -0.214 0.622 20 C 13 0.2302 -0.2446 0.9419 0.6902 -0.6412 -0.3352 0.686 0.7273 0.0212 -0.0044 -0.0028 0.0072 -2.349 -1.493 3.843 -0.838 -0.533 1.371 -0.784 -0.498 1.282 21 H 1 0.2755 0.3936 0.877 0.8235 -0.5673 -0.0041 0.4959 0.7234 -0.4804 -0.0049 -0.0038 0.0087 -2.598 -2.025 4.623 -0.927 -0.723 1.65 -0.867 -0.675 1.542 22 H 1 0.3135 -0.1656 0.935 0.9059 -0.2432 -0.3468 0.2848 0.9557 0.0738 -0.0053 -0.002 0.0072 -2.803 -1.057 3.859 -1.0 -0.377 1.377 -0.935 -0.353 1.287 23 H 1 0.2896 -0.441 0.8495 0.1145 0.8971 0.4267 0.9503 0.0263 -0.3103 -0.0073 4.0E-4 0.007 -0.282 0.014 0.269 -0.101 0.005 0.096 -0.094 0.005 0.09 24 N 14 0.1022 0.7998 -0.5915 0.7645 -0.4436 -0.4677 0.6364 0.4044 0.6568 -0.0044 -0.0016 0.006 -0.591 -0.216 0.807 -0.211 -0.077 0.288 -0.197 -0.072 0.269 25 C 13 -0.3292 -0.514 0.7921 0.0122 0.8364 0.5479 0.9442 -0.19 0.2691 -0.0059 -0.0049 0.0108 -0.79 -0.656 1.446 -0.282 -0.234 0.516 -0.263 -0.219 0.482 26 C 13 -0.0347 -0.6416 0.7662 -0.4947 0.6772 0.5447 0.8683 0.3602 0.3409 -0.0018 -0.0012 0.003 -0.937 -0.642 1.579 -0.334 -0.229 0.563 -0.313 -0.214 0.527 27 H 1 0.3917 0.7944 -0.4642 -0.5259 0.6072 0.5956 0.755 0.0108 0.6556 -0.002 -0.0013 0.0034 -1.086 -0.717 1.803 -0.387 -0.256 0.643 -0.362 -0.239 0.601 28 H 1 0.0646 0.7434 -0.6657 -0.5648 0.5772 0.5898 0.8227 0.3379 0.4572 -0.0054 -0.0022 0.0077 -2.908 -1.188 4.095 -1.038 -0.424 1.461 -0.97 -0.396 1.366 29 H 1 -0.0543 0.7736 0.6314 -0.5024 -0.5676 0.6522 0.8629 -0.2818 0.4194 -0.0016 -0.0012 0.0028 -0.842 -0.636 1.477 -0.3 -0.227 0.527 -0.281 -0.212 0.493 30 H 1 -0.0676 0.3572 0.9316 -0.0857 0.9282 -0.3621 0.994 0.1043 0.0321 -0.0015 -0.0012 0.0027 -0.821 -0.627 1.448 -0.293 -0.224 0.517 -0.274 -0.209 0.483 31 H 1 -0.1493 -0.6169 0.7728 0.3627 0.6929 0.6232 0.9199 -0.3733 -0.1203 -0.0031 -0.0012 0.0043 -1.65 -0.643 2.293 -0.589 -0.229 0.818 -0.55 -0.214 0.765 32 H 1 0.3109 -0.2902 0.9051 -0.1269 0.9311 0.3421 0.942 0.2212 -0.2526 -0.0149 -0.0096 0.0244 -0.574 -0.369 0.943 -0.205 -0.132 0.336 -0.191 -0.123 0.315 33 N 14 0.9439 -0.2742 0.1842 0.2957 0.9499 -0.1011 -0.1472 0.1499 0.9777 -0.0047 -0.0034 0.0081 -0.633 -0.46 1.093 -0.226 -0.164 0.39 -0.211 -0.153 0.365 34 C 13 0.4597 0.622 0.6339 0.8838 -0.3905 -0.2577 -0.0873 -0.6787 0.7292 -0.0043 -0.0018 0.0061 -0.571 -0.247 0.818 -0.204 -0.088 0.292 -0.191 -0.082 0.273 35 C 13 0.8396 -0.3161 0.4417 0.2262 0.9428 0.2448 -0.4938 -0.1056 0.8631 -0.0015 -0.0014 0.0028 -0.788 -0.73 1.518 -0.281 -0.26 0.542 -0.263 -0.243 0.506 36 H 1 0.3069 0.9517 -0.0066 0.9499 -0.3059 0.0641 -0.059 0.0259 0.9979 -0.0016 -0.0014 0.003 -0.828 -0.76 1.588 -0.295 -0.271 0.567 -0.276 -0.254 0.53 37 H 1 0.8801 -0.1324 0.456 0.2269 0.9609 -0.159 -0.4171 0.2434 0.8757 -0.0027 -0.0019 0.0046 -1.467 -0.997 2.464 -0.523 -0.356 0.879 -0.489 -0.333 0.822 38 H 1 0.5739 0.7089 0.41 0.8159 -0.5381 -0.2115 -0.0707 -0.4559 0.8872 -0.0019 -0.0015 0.0034 -1.015 -0.789 1.803 -0.362 -0.281 0.643 -0.338 -0.263 0.602 39 H 1 0.7096 0.2589 0.6554 -0.565 0.7648 0.3096 -0.4211 -0.5899 0.6889 -0.0017 -0.0013 0.003 -0.907 -0.674 1.581 -0.324 -0.241 0.564 -0.303 -0.225 0.528 40 H 1 8.84799206e-01 2.19802279e+00 1.97386908e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 5 6 7 6 6 7 1 1 1 1 1 7 6 1 1 6 1 1 1 6 1 1 1 7 6 6 1 1 1 1 1 1 7 6 6 1 1 1 1 1 1 -0.023640228 -0.019166426 -0.007608383 0.000350991 0.006116763 0.002485160 0.001785995 -0.001639987 -0.002432476 -0.000003171 -0.000206568 0.000685413 -0.000317009 0.001093444 -0.000227462 0.008942325 0.001786695 0.006150359 -0.001057726 0.000860881 0.000442430 0.000013336 -0.000151447 -0.000024975 0.000121950 -0.000093536 -0.000045422 0.004754927 0.002046675 0.001334634 -0.002869465 -0.008344952 -0.003237653 -0.001801078 -0.003168473 0.000948942 0.001851771 0.004040429 0.000537753 0.000187864 -0.000579930 -0.000239466 0.000082902 -0.001072607 -0.000598781 0.000007505 0.000861560 -0.001696476 0.000210925 -0.000320446 -0.000025839 -0.000025281 0.000119744 0.000243591 -0.000052474 0.000108880 0.000347560 0.000657379 0.000155896 0.000577702 -0.000122016 -0.000037830 0.000017823 0.000006194 -0.000022663 -0.000093715 -0.000256972 0.000169745 -0.000144969 0.014760330 0.023451394 -0.008250495 0.002423560 -0.002876059 -0.010405772 -0.002482980 0.011342304 -0.000299077 -0.002693497 0.000345508 0.002101932 -0.000157596 -0.000668639 0.003144799 0.000224658 0.000783289 0.000647332 0.000879384 -0.003932589 0.002502875 0.000394461 -0.001516290 -0.001202872 0.000400934 -0.001277624 -0.002449703 0.011291341 -0.000294910 0.018969235 -0.017457635 -0.002165150 0.010513361 0.005934835 -0.007212527 0.002515136 0.001710774 -0.000891277 -0.003787040 0.001819792 0.002567052 -0.006969291 -0.003903611 -0.003391609 -0.004187777 -0.000532251 0.003221300 -0.002024452 -0.001051617 0.000338821 0.000708994 -0.000389528 -0.000378843 0.001077067 0.023640228 0.005419751 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7605 0.7605 0.7606 0.7609 0.7614 0.7607 0.7608 0.7606 0.7609 0.7608 0.7618 0.7611 0.7611 0.7607 0.7610 0.7605 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7608 0.7607 0.7608 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7609 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 0.7607 open 1 1 1 -693.955265678577 -693.955266506520 -0.000000827942 -693.955266558451 -0.000000051931 -693.955266560089 -0.000000001638 -693.955266560839 -0.000000000750 -693.955266560906 -0.000000000068 -693.955266560921 -0.000000000014 -693.955266560928 -0.000000000007 -693.955266561 8 0.7607 6.859312779819e+02 -4.079295951545e+03 1.463989165773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145452080 LenY= 3145318414 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. 0.7607 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 B C N C C N H H H H H N C H H C H H H C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.09194 -0.00786 0.01814 -0.00146 -0.00104 0.01886 -0.00108 -0.00020 -0.00021 -0.00108 -0.02217 0.04090 0.27770 -0.00520 -0.00389 0.00406 0.00110 -0.00010 0.00282 -0.00308 0.00043 0.00076 0.00308 -0.01180 0.00119 0.01898 0.00017 0.00019 -0.00007 0.00027 -0.00001 0.00020 -0.01121 0.01845 0.00141 -0.00007 0.00048 0.00021 0.00012 0.00011 -0.00005 131.87751 -8.83803 5.86248 -1.64300 -1.17270 6.09413 -4.81880 -0.89270 -0.95898 -4.80607 -99.10257 13.21640 312.19008 -23.22304 -17.37386 4.56616 4.91519 -0.42917 12.59017 -3.46607 1.93515 3.39168 13.76560 -3.81109 1.34257 21.33168 0.77896 0.85427 -0.33021 1.20628 -0.06186 0.91588 -3.62311 20.74287 1.58916 -0.32872 2.13305 0.93468 0.54118 0.50992 -0.22711 47.05718 -3.15363 2.09188 -0.58626 -0.41845 2.17454 -1.71947 -0.31854 -0.34219 -1.71492 -35.36226 4.71594 111.39718 -8.28656 -6.19943 1.62932 1.75386 -0.15314 4.49249 -1.23678 0.69051 1.21024 4.91191 -1.35989 0.47906 7.61167 0.27795 0.30483 -0.11783 0.43043 -0.02207 0.32681 -1.29282 7.40157 0.56705 -0.11730 0.76112 0.33352 0.19311 0.18195 -0.08104 43.98960 -2.94805 1.95551 -0.54805 -0.39117 2.03278 -1.60738 -0.29777 -0.31988 -1.60313 -33.05706 4.40852 104.13540 -7.74637 -5.79530 1.52311 1.63953 -0.14315 4.19963 -1.15616 0.64550 1.13134 4.59171 -1.27124 0.44783 7.11548 0.25983 0.28495 -0.11015 0.40237 -0.02063 0.30551 -1.20854 6.91908 0.53009 -0.10965 0.71151 0.31177 0.18052 0.17009 -0.07576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.037106 0.062863 0.041858 0.005235 0.005842 0.043619 -0.004098 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-0.000227 -0.001746 -0.002639 -0.007635 0.002620 -0.000773 -0.000469 0.002018 0.001104 0.001267 -0.001071 0.000431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -0.099237 -0.044648 -0.090414 -0.005278 -0.004906 -0.084665 -0.002303 0.001275 0.001330 -0.002340 -0.075703 -0.224017 -0.414751 -0.015065 0.017397 -0.000549 -0.001728 -0.001476 -0.001314 0.008768 0.004035 0.004656 0.003919 0.001682 0.001560 -0.006227 0.001339 -0.000231 0.000945 -0.001361 -0.000727 -0.003285 0.000264 -0.000973 0.002238 0.000233 -0.000000 -0.001297 0.000689 0.002007 0.002373 -0.061720 -0.036504 -0.050484 -0.003025 -0.005327 -0.050880 0.003615 -0.000746 0.001464 0.000412 -0.049577 -0.093120 -0.267465 -0.012644 -0.016895 0.005827 0.001785 0.004837 0.002235 -0.000603 0.000578 -0.003908 0.000125 -0.007697 0.003847 0.003647 0.001151 0.002302 0.004992 0.001652 -0.000041 0.001159 -0.005988 -0.009149 -0.002912 -0.002176 -0.001685 -0.003388 -0.001636 -0.001972 -0.004705 0.056200 0.013830 0.038824 0.001736 0.004685 0.042596 -0.000604 -0.001338 0.001830 -0.003321 0.050310 0.082562 0.244026 -0.013955 -0.003033 -0.008101 -0.006056 -0.000870 0.000920 -0.003175 0.000862 -0.002971 0.001790 0.002967 0.003260 -0.000964 0.000649 0.000198 0.002465 -0.000836 -0.000111 0.000217 0.001107 0.001118 -0.003588 -0.000074 -0.000335 0.001800 -0.001516 -0.001074 -0.004133 0.2121 -0.3159 0.9248 0.6888 0.7196 0.0878 0.6932 -0.6184 -0.3703 -0.0842 -0.0744 0.1586 -14.411 -12.743 27.155 -5.142 -4.547 9.689 -4.807 -4.251 9.058 1 B 11 0.407 0.9024 0.1415 0.2191 -0.2469 0.944 0.8868 -0.3532 -0.2982 -0.0488 -0.0441 0.0929 -6.551 -5.918 12.469 -2.338 -2.112 4.449 -2.185 -1.974 4.159 2 C 13 0.5044 0.1602 0.8485 0.4581 0.7833 -0.4202 0.732 -0.6006 -0.3217 -0.0718 -0.0664 0.1382 -2.769 -2.563 5.331 -0.988 -0.914 1.902 -0.924 -0.855 1.778 3 N 14 0.2055 -0.0706 0.9761 0.5557 0.8294 -0.057 0.8056 -0.5542 -0.2097 -0.0073 -0.0023 0.0097 -0.982 -0.313 1.295 -0.351 -0.112 0.462 -0.328 -0.104 0.432 4 C 13 0.164 -0.4727 0.8658 0.5852 0.7532 0.3004 0.7942 -0.4574 -0.4001 -0.0081 -0.0032 0.0114 -1.093 -0.43 1.523 -0.39 -0.154 0.544 -0.365 -0.144 0.508 5 C 13 -0.1637 -0.6596 0.7336 0.654 0.4842 0.5813 0.7386 -0.5749 -0.3521 -0.0695 -0.0643 0.1338 -2.68 -2.48 5.159 -0.956 -0.885 1.841 -0.894 -0.827 1.721 6 N 14 0.8716 0.429 -0.2373 -0.3671 0.8919 0.264 0.3249 -0.1429 0.9349 -0.0062 -0.0011 0.0073 -3.317 -0.587 3.904 -1.183 -0.21 1.393 -1.106 -0.196 1.302 7 H 1 0.5084 0.1307 0.8512 0.7858 -0.4748 -0.3964 0.3523 0.8703 -0.344 -0.0018 -0.0012 0.003 -0.948 -0.666 1.614 -0.338 -0.238 0.576 -0.316 -0.222 0.538 8 H 1 -0.1687 -0.6119 0.7727 0.8244 -0.5173 -0.2297 0.5403 0.5983 0.5918 -0.0019 -0.0012 0.0031 -0.995 -0.655 1.649 -0.355 -0.234 0.589 -0.332 -0.218 0.55 9 H 1 0.922 0.3795 0.0769 -0.369 0.8011 0.4712 0.1172 -0.4628 0.8787 -0.0062 -8.0E-4 0.007 -3.333 -0.408 3.74 -1.189 -0.145 1.335 -1.112 -0.136 1.248 10 H 1 0.2142 -0.3659 0.9057 0.7349 0.6712 0.0973 -0.6434 0.6447 0.4126 -0.0642 -0.0596 0.1238 -34.25 -31.788 66.038 -12.221 -11.343 23.564 -11.425 -10.603 22.028 11 H 1 0.4146 0.0881 0.9057 0.5616 0.7584 -0.3308 0.7161 -0.6458 -0.2649 -0.1636 -0.1603 0.3239 -6.311 -6.181 12.492 -2.252 -2.205 4.458 -2.105 -2.062 4.167 12 N 14 0.7185 0.4013 0.568 -0.1958 -0.667 0.7189 0.6673 -0.6278 -0.4006 -0.3354 -0.323 0.6584 -45.009 -43.344 88.353 -16.06 -15.466 31.527 -15.013 -14.458 29.471 13 C 13 0.7672 0.6053 0.2124 -0.6281 0.776 0.0574 -0.1301 -0.1774 0.9755 -0.0416 -0.0065 0.0481 -22.201 -3.445 25.647 -7.922 -1.229 9.151 -7.406 -1.149 8.555 14 H 1 0.5195 -0.0775 0.8509 0.797 -0.3151 -0.5153 0.3081 0.9459 -0.1019 -0.0412 -0.0069 0.0481 -21.979 -3.671 25.649 -7.843 -1.31 9.152 -7.331 -1.224 8.556 15 H 1 -0.2976 0.8776 0.3759 0.9214 0.367 -0.1274 0.2498 -0.3085 0.9179 -0.0108 -0.0061 0.017 -1.456 -0.823 2.279 -0.52 -0.294 0.813 -0.486 -0.275 0.76 16 C 13 0.4376 0.7792 0.4488 0.8776 -0.2612 -0.4021 0.196 -0.5698 0.7981 -0.0048 -0.0039 0.0087 -2.575 -2.072 4.647 -0.919 -0.739 1.658 -0.859 -0.691 1.55 17 H 1 0.588 0.7612 -0.2736 -0.5789 0.6322 0.515 0.5649 -0.1444 0.8124 -0.0043 -0.0029 0.0072 -2.306 -1.521 3.827 -0.823 -0.543 1.366 -0.769 -0.507 1.277 18 H 1 0.6851 0.7078 -0.1721 -0.7037 0.7042 0.0949 0.1883 0.0561 0.9805 -0.0054 -0.0024 0.0078 -2.863 -1.298 4.161 -1.022 -0.463 1.485 -0.955 -0.433 1.388 19 H 1 -0.3005 0.4723 0.8286 0.6373 -0.5469 0.5429 0.7096 0.6912 -0.1367 -0.0083 -0.0042 0.0125 -1.112 -0.564 1.676 -0.397 -0.201 0.598 -0.371 -0.188 0.559 20 C 13 0.0854 -0.3227 0.9426 -0.4775 0.8171 0.323 0.8745 0.4777 0.0843 -0.0042 -0.0027 0.0069 -2.257 -1.42 3.678 -0.805 -0.507 1.312 -0.753 -0.474 1.227 21 H 1 0.3494 0.2235 0.9099 -0.5993 0.7998 0.0336 0.7203 0.5571 -0.4134 -0.0047 -0.0035 0.0083 -2.534 -1.891 4.425 -0.904 -0.675 1.579 -0.845 -0.631 1.476 22 H 1 0.1615 -0.274 0.9481 0.8073 -0.5159 -0.2866 0.5676 0.8116 0.1379 -0.005 -0.0016 0.0066 -2.652 -0.857 3.509 -0.946 -0.306 1.252 -0.885 -0.286 1.171 23 H 1 0.3986 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1.08028 1.09212 1.09901 1.11148 1.14398 1.16669 1.18976 1.19707 1.21132 1.21659 1.23257 1.24807 1.26612 1.29131 1.30191 1.30940 1.32939 1.33799 1.35305 1.36297 1.37256 1.37628 1.38872 1.39810 1.42328 1.43712 1.45783 1.46465 1.50074 1.53441 1.54636 1.55436 1.55550 1.59280 1.61047 1.61353 1.63379 1.64020 1.64921 1.65318 1.65818 1.66318 1.67297 1.67775 1.69028 1.70162 1.71007 1.73756 1.75121 1.76462 1.78379 1.80570 1.81071 1.81910 1.82562 1.84254 1.86006 1.87365 1.87928 1.88654 1.88892 1.89405 1.90640 1.91199 1.92130 1.93001 1.93444 1.94300 1.94557 1.94820 1.95412 1.95952 1.96291 1.97153 1.97398 1.97605 1.98250 1.99451 1.99814 2.00616 2.01988 2.03232 2.04508 2.05870 2.06836 2.07879 2.07963 2.09401 2.09858 2.11456 2.12106 2.12436 2.14399 2.14742 2.15708 2.18125 2.21007 2.22197 2.23967 2.27200 2.28765 2.31453 2.31665 2.33912 2.33999 2.34677 2.36680 2.37000 2.38293 2.40269 2.41212 2.42887 2.43756 2.44887 2.45936 2.47118 2.48862 2.48952 2.50308 2.52608 2.54078 2.55246 2.57077 2.57484 2.59043 2.60450 2.66449 2.69732 2.72014 2.72954 2.74244 2.74909 2.75240 2.75852 2.77729 2.79512 2.80056 2.80947 2.81914 2.82054 2.82727 2.83976 2.84225 2.91296 2.93404 2.94374 2.95349 2.96991 2.98295 2.99600 2.99785 3.00617 3.01123 3.02899 3.03136 3.04062 3.04831 3.15299 3.15597 3.16848 3.17120 3.18634 3.21009 3.21351 3.22723 3.24002 3.26173 3.30395 3.30422 3.30854 3.32705 3.47500 3.61816 3.71849 2-A. 1.25256622e+00 1.62492263e+00 2.91611465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1837 4.1301 0.7412 5.2672 -103.6255 -94.5965 -97.4656 6.4596 3.0118 -2.4635 -5.0630 3.9660 1.0970 6.4596 3.0118 -2.4635 24.3626 34.5833 2.8499 15.9375 18.1438 9.9451 15.8605 18.4552 -4.0940 -2.4671 -2442.8548 -1724.1374 -1033.9231 28.9446 24.5739 77.5105 -48.8038 10.9408 -1.5757 -702.7251 -576.5207 -449.9865 -6.1708 22.8422 17.6111 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -693.9552666 0.760704 0. 0.750048 7.633E-9 3.924E-6 4.7481326,-5.1309934,0.3828608,-2.4421597,0.1391438,-3.5643666 C01 [X(C10H25B1N5)] 2.0662723 -0.1331179 -0.0844472 0.000002471 -0.000002568 0.000013171 0.000004777 0.000012318 0.000002592 0.000002612 0.000004875 0.000000247 -0.000000058 0.000000417 0.000001457 -0.000000632 0.000001753 0.000002802 0.000002143 -0.000011161 -0.000001228 -0.000000935 0.000001013 0.000001804 -0.000000695 -0.000000405 0.000001545 0.000000498 -0.000000478 0.000001417 0.000004707 0.000006146 0.000005017 0.000001701 -0.000001094 0.000000935 -0.000001644 -0.000000064 0.000006788 0.000000650 -0.000003002 -0.000004843 -0.000001957 -0.000001674 -0.000000046 0.000000797 0.000002001 -0.000000216 0.000002611 0.000002838 0.000000109 0.000000649 0.000000515 -0.000000167 0.000000330 0.000000149 0.000000636 -0.000000944 0.000000990 0.000000121 0.000000712 -0.000000037 -0.000000032 0.000000422 -0.000002121 -0.000002592 0.000000007 0.000004609 0.000001174 -0.000001984 -0.000008593 0.000002127 -0.000000766 0.000006161 -0.000017154 -0.000000411 0.000000281 0.000003057 -0.000000914 -0.000002329 0.000000254 -0.000000786 -0.000000123 -0.000001749 -0.000000447 0.000000420 -0.000001427 -0.000001082 -0.000000638 -0.000001605 -0.000002756 0.000000338 -0.000001481 0.000001565 0.000002120 -0.000002974 0.000000624 -0.000001435 0.000002589 -0.000015785 -0.000015840 -0.000000782 0.000005357 0.000002736 -0.000007250 0.000000267 0.000001852 0.000003148 -0.000000590 0.000000454 -0.000001372 0.000001070 -0.000001000 -0.000001989 -0.000002615 0.000000558 -0.000001115 0.000000667 -0.000000252 -0.000000695 0.000000687 0.000001027 0.000000210 -0.000000324 -0.000000757 -0.000002480 200.95149999999995 AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.6958,-.8472,-.1595;.8588,-1.0439,-.1976;1.659,-1.4741,.8031;2.994,-1.3284,.4745;3.0266,-.7988,-.7758;1.7101,-.6405,-1.167;1.2536,-1.8268,1.6625;3.8015,-1.6106,1.1424;3.8677,-.5292,-1.4063;1.3431,-.2526,-2.0292;-.7049,.384,.465;.2114,2.6114,.6481;-.8038,1.8056,1.1856;-.6679,1.5604,2.2456;-1.8175,2.1446,.9372;.0883,2.8707,-.766;-.9084,3.2839,-.9851;.8391,3.6105,-1.0833;.205,1.952,-1.3802;1.5509,2.3125,1.0877;2.2377,3.115,.7757;1.5789,2.2548,2.1863;1.945,1.3551,.6887;-1.3221,-1.7927,.8554;-2.5612,-1.3809,1.4651;-1.3245,-3.2054,.5624;-3.4518,-1.5492,.8178;-2.7508,-1.9322,2.4069;-2.5312,-.3087,1.7071;-1.4627,-3.8085,1.4819;-2.1297,-3.518,-.1398;-.3677,-3.5117,.108;-1.2111,-.6167,-1.579;-1.2556,-1.7639,-2.4552;-2.3916,.1961,-1.7334;-2.1221,-2.4366,-2.2673;-1.3222,-1.4582,-3.518;-.3458,-2.377,-2.3437;-2.4987,.5568,-2.775;-3.3355,-.341,-1.4871;-2.3383,1.0778,-1.0801; Gaussian 16 GINC-BERON05 GRUFOR coments ES64L-G16RevC.02 117 C1[X(C10H25BN5)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.95149999999995 AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.6958,-.8472,-.1595;.8588,-1.0439,-.1976;1.659,-1.4741,.8031;2.994,-1.3284,.4745;3.0266,-.7988,-.7758;1.7101,-.6405,-1.167;1.2536,-1.8268,1.6625;3.8015,-1.6106,1.1424;3.8677,-.5292,-1.4063;1.3431,-.2526,-2.0292;-.7049,.384,.465;.2114,2.6114,.6481;-.8038,1.8056,1.1856;-.6679,1.5604,2.2456;-1.8175,2.1446,.9372;.0883,2.8707,-.766;-.9084,3.2839,-.9851;.8391,3.6105,-1.0833;.205,1.952,-1.3802;1.5509,2.3125,1.0877;2.2377,3.115,.7757;1.5789,2.2548,2.1863;1.945,1.3551,.6886;-1.3221,-1.7927,.8554;-2.5612,-1.3809,1.4651;-1.3245,-3.2054,.5624;-3.4518,-1.5492,.8177;-2.7508,-1.9322,2.4069;-2.5312,-.3087,1.7071;-1.4627,-3.8085,1.4819;-2.1297,-3.518,-.1398;-.3677,-3.5117,.108;-1.2111,-.6167,-1.579;-1.2556,-1.7639,-2.4552;-2.3916,.1961,-1.7334;-2.1221,-2.4366,-2.2673;-1.3222,-1.4582,-3.518;-.3458,-2.377,-2.3437;-2.4987,.5568,-2.775;-3.3355,-.341,-1.4871;-2.3383,1.0778,-1.0801; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 12 14 12 12 14 1 1 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_TMA_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 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 12 13 13 16 16 16 20 20 20 24 24 25 25 25 26 26 26 33 33 34 34 34 35 35 35 2 11 24 33 3 6 4 7 5 8 6 9 10 13 13 16 20 14 15 17 18 19 21 22 23 25 26 27 28 29 30 31 32 34 35 36 37 38 39 40 41 1.5675 1.3805 1.5219 1.5276 1.3516 1.3517 1.3825 1.0136 1.3582 1.0852 1.3825 1.0852 1.0141 1.5969 1.4032 1.4429 1.4412 1.0965 1.0974 1.1009 1.1008 1.1112 1.1013 1.1005 1.1096 1.441 1.4428 1.1138 1.1076 1.0996 1.1082 1.1131 1.1026 1.4443 1.4416 1.1128 1.108 1.1027 1.1075 1.1136 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 11 11 24 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 13 13 16 11 11 11 12 12 14 12 12 12 17 17 18 12 12 12 21 21 22 1 1 25 24 24 24 27 27 28 24 24 24 30 30 31 1 1 34 33 33 33 36 36 37 33 33 33 39 39 40 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 11 24 33 24 33 33 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 20 20 12 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 97.4361 110.2687 109.3209 104.4585 106.4717 125.072 127.5247 127.2018 104.6613 111.2332 120.1153 128.6388 106.4425 123.0113 130.5459 106.3939 130.5664 123.0396 111.2636 119.7319 128.9707 114.6382 115.8791 114.5526 107.0741 103.2712 103.3024 114.1485 113.8366 113.7294 109.8614 110.1852 112.5943 107.9315 107.1782 108.9408 110.0058 109.8176 113.5392 107.769 107.7784 107.7396 117.2908 118.2658 111.3628 113.4806 111.3933 110.3795 106.3873 107.2788 107.6322 111.3793 113.841 110.7431 106.2824 107.3993 106.8448 117.0172 117.4432 110.9518 113.6878 111.3828 110.7825 106.3761 106.8157 107.4557 111.3212 113.4837 110.4227 106.4485 107.6148 107.2615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 1 1 11 11 13 13 19 19 -1 -2 181.1507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9765 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 11 11 24 24 33 33 2 2 2 24 24 24 33 33 33 2 2 11 11 33 33 2 2 11 11 24 24 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 16 20 20 20 13 13 13 20 20 20 13 13 13 16 16 16 1 1 1 26 26 26 1 1 1 25 25 25 1 1 1 35 35 35 1 1 1 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 2 2 2 2 2 2 13 13 13 13 13 13 13 13 13 24 24 24 24 24 24 33 33 33 33 33 33 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 34 34 34 34 34 34 35 35 35 35 35 35 3 6 3 6 3 6 12 14 15 12 14 15 12 14 15 25 26 25 26 25 26 34 35 34 35 34 35 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 11 14 15 11 14 15 17 18 19 17 18 19 21 22 23 21 22 23 27 28 29 27 28 29 30 31 32 30 31 32 36 37 38 36 37 38 39 40 41 39 40 41 80.7797 -88.8475 -27.6787 162.6941 -168.8081 21.5647 41.3152 -80.1356 161.5986 154.9256 33.4749 -84.791 -71.8916 166.6576 48.3918 152.5949 -69.4349 48.8444 -173.1855 -73.7579 64.2122 73.8295 -150.3565 178.1106 -46.0754 -60.173 75.6409 -170.758 8.052 0.7171 179.527 170.7709 -7.3016 -0.741 -178.8135 -0.4335 179.7612 -179.1156 1.0791 -0.0362 -179.902 179.749 -0.1169 0.4954 178.3424 -179.6262 -1.7791 62.6333 176.2666 -50.8727 -74.3033 39.33 172.1907 53.8122 172.6004 -65.5582 -168.6732 -49.8851 71.9563 -168.6206 -50.1682 70.5126 54.4062 172.8586 -66.4605 79.5829 -160.3809 -40.8707 -61.1313 58.9049 178.415 159.8616 -79.9944 40.4125 -59.8476 60.2965 -179.2967 78.1196 -161.7202 -42.1716 -60.401 59.7591 179.3078 162.4279 -77.5069 42.9577 -59.246 60.8193 -178.7161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05086 0.00151 0.00259 0.00319 0.00323 0.00403 0.00439 0.00481 0.00657 0.00691 0.00775 0.00837 0.00918 0.01140 0.01234 0.01304 0.01415 0.01580 0.01931 0.01999 0.02455 0.03064 0.03474 0.03866 0.04034 0.04198 0.04897 0.05351 0.05461 0.06046 0.06088 0.06109 0.06112 0.06131 0.06154 0.06174 0.06214 0.06244 0.06253 0.06286 0.06356 0.07183 0.07944 0.09385 0.09509 0.10490 0.10628 0.10692 0.11114 0.12317 0.12452 0.12530 0.12739 0.13020 0.13195 0.13298 0.13340 0.14031 0.15774 0.15979 0.16317 0.16499 0.16600 0.16852 0.16868 0.16995 0.17124 0.17702 0.17915 0.18074 0.19608 0.19802 0.20014 0.20485 0.21348 0.23452 0.23679 0.25938 0.26402 0.30252 0.30473 0.30597 0.30690 0.30952 0.31586 0.32000 0.32058 0.32196 0.32240 0.32472 0.33746 0.33989 0.34009 0.34156 0.34239 0.34343 0.34813 0.34865 0.35278 0.35372 0.35437 0.38322 0.38495 0.38530 0.39019 0.39232 0.39473 0.39648 0.39939 0.40948 0.43314 0.45335 0.46545 0.48106 0.48293 0.49111 0.58234 R14 R2 A25 D20 R1 1 0.86239 -0.39010 -0.10021 -0.09103 0.09003 D21 D27 D26 D50 D53 Angle between quadratic step and forces= 76.17 degrees. 1 2 0.00077497 0.00000046 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.96217 2.60875 2.87602 2.88671 2.55411 2.55428 2.61259 1.91546 2.56670 2.05076 2.61249 2.05064 1.91646 3.01769 2.65160 2.72661 2.72343 2.07199 2.07384 2.08047 2.08022 2.09990 2.08122 2.07963 2.09688 2.72314 2.72656 2.10473 2.09302 2.07786 2.09423 2.10351 2.08367 2.72934 2.72426 2.10296 2.09374 2.08381 2.09279 2.10435 2.07612 1.70058 1.92455 1.90801 1.82314 1.85828 2.18292 2.22573 2.22009 1.82668 1.94139 2.09641 2.24517 1.85777 2.14695 2.27845 1.85692 2.27881 2.14745 1.94192 2.08972 2.25096 2.00081 2.02247 1.99932 1.86879 1.80242 1.80297 1.99227 1.98682 1.98495 1.91744 1.92309 1.96514 1.88376 1.87061 1.90138 1.91996 1.91668 1.98163 1.88092 1.88109 1.88041 2.04711 2.06413 1.94365 1.98061 1.94418 1.92649 1.85681 1.87237 1.87854 1.94393 1.98690 1.93283 1.85498 1.87447 1.86479 2.04234 2.04977 1.93647 1.98423 1.94400 1.93352 1.85661 1.86429 1.87546 1.94292 1.98066 1.92724 1.85788 1.87823 1.87207 3.16168 3.08882 1.40987 -1.55068 -0.48308 2.83955 -2.94626 0.37638 0.72109 -1.39863 2.82043 2.70396 0.58425 -1.47988 -1.25475 2.90872 0.84460 2.66328 -1.21187 0.85249 -3.02266 -1.28732 1.12072 1.28857 -2.62422 3.10862 -0.80417 -1.05022 1.32018 -2.98029 0.14053 0.01251 3.13334 2.98052 -0.12744 -0.01293 -3.12088 -0.00757 3.13742 -3.12616 0.01883 -0.00063 -3.13988 3.13721 -0.00204 0.00865 3.11266 -3.13507 -0.03105 1.09316 3.07643 -0.88790 -1.29684 0.68644 3.00529 0.93920 3.01245 -1.14421 -2.94390 -0.87066 1.25588 -2.94298 -0.87560 1.23068 0.94957 3.01695 -1.15996 1.38898 -2.79917 -0.71333 -1.06694 1.02808 3.11393 2.79011 -1.39616 0.70533 -1.04454 1.05237 -3.12932 1.36344 -2.82255 -0.73603 -1.05420 1.04299 3.12951 2.83490 -1.35275 0.74975 -1.03404 1.06150 -3.11918 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00002 0.00001 0.00002 0.00001 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 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00001 -0.00006 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00011 0.00026 -0.00002 0.00002 -0.00009 -0.00028 0.00030 -0.00002 0.00002 -0.00010 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00016 -0.00016 -0.00005 -0.00009 0.00012 -0.00009 0.00002 0.00005 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00019 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00030 -0.00003 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00018 -0.00001 0.00003 -0.00000 0.00011 0.00008 0.00009 0.00006 0.00015 0.00016 0.00011 0.00002 0.00003 -0.00002 -0.00007 -0.00006 -0.00011 -0.00037 -0.00068 -0.00024 -0.00055 -0.00019 -0.00050 -0.00071 -0.00028 -0.00069 -0.00026 -0.00076 -0.00033 -0.00003 -0.00005 0.00003 0.00001 -0.00006 0.00028 -0.00006 0.00028 0.00000 0.00001 0.00004 0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00006 -0.00031 0.00002 -0.00035 -0.00009 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 0.00023 0.00020 0.00029 0.00016 0.00013 0.00022 -0.00159 -0.00162 -0.00162 -0.00154 -0.00157 -0.00157 -0.00019 -0.00018 -0.00018 0.00017 0.00017 0.00017 0.00088 0.00089 0.00090 0.00060 0.00061 0.00062 0.00060 0.00058 0.00060 0.00024 0.00022 0.00024 -0.00020 -0.00020 -0.00019 0.00031 0.00031 0.00032 0.00003 0.00006 0.00001 -0.00006 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00011 0.00026 -0.00002 0.00002 -0.00009 -0.00028 0.00030 -0.00002 0.00002 -0.00010 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00016 -0.00016 -0.00005 -0.00009 0.00012 -0.00009 0.00002 0.00005 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00019 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00030 -0.00003 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00018 -0.00001 0.00003 -0.00000 0.00011 0.00008 0.00009 0.00006 0.00015 0.00016 0.00011 0.00002 0.00003 -0.00002 -0.00007 -0.00006 -0.00011 -0.00037 -0.00068 -0.00024 -0.00055 -0.00019 -0.00050 -0.00071 -0.00028 -0.00069 -0.00026 -0.00076 -0.00033 -0.00003 -0.00005 0.00003 0.00001 -0.00006 0.00028 -0.00006 0.00028 0.00000 0.00001 0.00004 0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00006 -0.00031 0.00002 -0.00035 -0.00009 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 0.00023 0.00020 0.00029 0.00016 0.00013 0.00022 -0.00159 -0.00162 -0.00162 -0.00154 -0.00157 -0.00157 -0.00019 -0.00018 -0.00018 0.00017 0.00017 0.00017 0.00088 0.00089 0.00090 0.00060 0.00061 0.00062 0.00060 0.00058 0.00060 0.00024 0.00022 0.00024 -0.00020 -0.00020 -0.00019 0.00031 0.00031 0.00032 2.96219 2.60881 2.87603 2.88665 2.55411 2.55429 2.61257 1.91548 2.56670 2.05076 2.61250 2.05064 1.91644 3.01770 2.65159 2.72663 2.72344 2.07199 2.07383 2.08048 2.08021 2.09989 2.08120 2.07965 2.09687 2.72316 2.72658 2.10473 2.09302 2.07786 2.09422 2.10350 2.08368 2.72931 2.72425 2.10297 2.09375 2.08380 2.09279 2.10435 2.07612 1.70051 1.92444 1.90827 1.82313 1.85831 2.18283 2.22545 2.22039 1.82667 1.94141 2.09631 2.24525 1.85777 2.14696 2.27846 1.85692 2.27882 2.14743 1.94191 2.08987 2.25080 2.00076 2.02238 1.99943 1.86870 1.80244 1.80302 1.99228 1.98683 1.98495 1.91741 1.92310 1.96518 1.88375 1.87057 1.90142 1.91994 1.91668 1.98165 1.88091 1.88111 1.88040 2.04710 2.06394 1.94362 1.98061 1.94417 1.92648 1.85682 1.87236 1.87854 1.94391 1.98689 1.93283 1.85500 1.87447 1.86481 2.04263 2.04974 1.93653 1.98424 1.94401 1.93353 1.85659 1.86427 1.87546 1.94292 1.98067 1.92724 1.85787 1.87822 1.87206 3.16149 3.08881 1.40990 -1.55069 -0.48298 2.83962 -2.94617 0.37643 0.72123 -1.39847 2.82054 2.70398 0.58428 -1.47991 -1.25482 2.90866 0.84448 2.66291 -1.21255 0.85225 -3.02321 -1.28751 1.12021 1.28785 -2.62450 3.10793 -0.80443 -1.05097 1.31986 -2.98032 0.14048 0.01255 3.13334 2.98045 -0.12716 -0.01299 -3.12060 -0.00756 3.13743 -3.12612 0.01888 -0.00067 -3.13987 3.13717 -0.00204 0.00871 3.11235 -3.13505 -0.03141 1.09307 3.07632 -0.88799 -1.29695 0.68630 3.00518 0.93943 3.01264 -1.14392 -2.94374 -0.87053 1.25609 -2.94457 -0.87722 1.22906 0.94803 3.01539 -1.16152 1.38879 -2.79936 -0.71351 -1.06678 1.02826 3.11410 2.79099 -1.39528 0.70623 -1.04394 1.05298 -3.12870 1.36404 -2.82197 -0.73543 -1.05396 1.04322 3.12975 2.83470 -1.35294 0.74956 -1.03372 1.06181 -3.11887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.003810 0.000775 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.639067e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 365 A 349 A 349 575 365 63 62 1235.4599577218 41 41 41 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 -0.0397164923 0.000000 1.567511 0.000000 2.620069 1.351579 0.000000 3.774680 2.256458 1.382521 0.000000 3.773406 2.256897 2.195271 1.358241 0.000000 2.616523 1.351667 2.139755 2.194533 1.382469 0.000000 2.842455 2.056439 1.013618 2.165366 3.185254 3.101891 0.000000 4.743747 3.282650 2.173438 1.085215 2.222354 3.263110 2.609393 0.000000 4.741396 3.283101 3.263779 2.222480 1.085154 2.173624 4.234946 2.769400 0.000000 2.829579 2.053087 3.100539 3.186056 2.168700 1.014149 4.014299 4.236283 2.614880 0.000000 1.380492 2.218776 3.025654 4.076006 4.106365 3.089468 3.187007 4.974351 5.024275 3.289438 0.000000 3.665682 3.807335 4.337188 4.826524 4.645675 4.014406 4.670444 5.564057 5.239466 4.080621 2.415513 0.000000 2.976246 3.577283 4.119191 4.974968 5.030037 4.223413 4.201672 5.734127 5.830170 4.379521 1.596890 1.403165 0.000000 3.403228 3.883654 4.087006 4.989128 5.323895 4.705792 3.937654 5.589954 6.186578 5.060166 2.134512 2.104730 1.096451 0.000000 3.378131 4.314759 5.019881 5.952005 5.921407 4.962676 5.072448 6.761405 6.705354 4.953353 2.135616 2.101864 1.097426 1.837113 0.000000 3.847734 4.029962 4.879153 5.254925 4.700927 3.888367 5.414942 6.124668 5.123737 3.595214 2.885834 1.442859 2.395568 3.370182 2.657008 0.000000 4.218123 4.740551 5.694510 6.215476 5.674150 4.721256 6.148407 7.117929 6.125950 4.320481 3.248650 2.091239 2.628361 3.669561 2.412358 1.100939 0.000000 4.804163 4.737898 5.484815 5.609137 4.931609 4.340049 6.105308 6.402233 5.139325 4.009020 3.897608 2.095166 3.332352 4.189911 3.645346 1.100805 1.780474 0.000000 3.183873 3.286556 4.314987 4.688248 3.986694 3.005326 4.963569 5.656007 4.424047 2.564603 2.586745 2.132760 2.760837 3.749887 3.081810 1.111220 1.780314 1.800191 0.000000 4.072739 3.660144 3.798851 3.964195 3.915402 3.718750 4.189603 4.523167 4.434227 4.042056 3.032464 1.441180 2.410634 2.613341 3.375965 2.426305 3.359790 2.627630 2.834077 0.000000 5.017877 4.488312 4.625498 4.517325 4.283320 4.260966 5.116239 4.991084 4.549450 4.473099 4.026657 2.091881 3.336651 3.608296 4.172835 2.656448 3.609304 2.378561 3.183163 1.101335 0.000000 4.505476 4.133146 3.977975 4.215683 4.493780 4.432175 4.127868 4.579406 5.088763 4.910509 3.417389 2.088893 2.623019 2.352359 3.620489 3.364107 4.159735 3.615996 3.833954 1.100490 1.778701 0.000000 3.541668 2.778559 2.845898 2.889161 2.820189 2.735100 3.398638 3.528112 3.411105 3.214605 2.831092 2.141402 2.829437 3.048531 3.852496 2.803664 3.829322 3.074011 2.768440 1.109623 1.786192 1.785070 0.000000 1.521926 2.535000 2.998581 4.357710 4.749765 3.822572 2.699439 5.134853 5.800486 4.218556 2.295903 4.668066 3.650353 3.688363 3.969178 5.134673 5.415726 6.133791 4.620893 5.016098 6.063340 5.154530 4.539885 0.000000 2.530602 3.817724 4.272841 5.643072 6.048490 5.071513 3.845820 6.374976 7.092294 5.359763 2.749746 4.928876 3.649731 3.584057 3.641623 5.483938 5.522312 6.555198 5.182284 5.540200 6.611981 5.556879 5.328676 1.441026 0.000000 2.545154 3.164971 3.457883 4.709629 5.149296 4.333449 3.123718 5.399579 6.164165 4.748872 3.643795 6.016843 5.076394 5.096848 5.385785 6.378067 6.684262 7.337994 5.719481 6.244378 7.258298 6.393817 5.612868 1.442833 2.381823 0.000000 3.007177 4.457316 5.111352 6.458670 6.713561 5.604451 4.788638 7.260744 7.717560 5.725139 3.377414 5.546006 4.289708 4.411179 4.040953 5.880060 5.751315 6.974783 5.519157 6.325561 7.357078 6.453727 6.129994 2.143834 1.113776 2.708059 0.000000 3.462164 4.538965 4.714732 6.091107 6.692741 5.860100 4.074368 6.680927 7.766139 6.265779 3.649855 5.701983 4.387872 4.069774 4.433011 6.418319 6.489029 7.469266 6.177834 6.185715 7.281506 6.027092 5.984102 2.113685 1.107580 2.656604 1.778566 0.000000 2.672554 3.957337 4.442175 5.752080 6.106856 5.134065 4.078092 6.489685 7.119450 5.382659 2.314743 4.143740 2.779611 2.693651 2.668545 4.804796 4.773700 5.874114 4.704114 4.890641 5.944060 4.867651 4.882819 2.095027 1.099557 3.340223 1.782421 1.781444 0.000000 3.471531 3.981635 3.956699 5.198855 5.857450 5.207641 3.367229 5.714686 6.892639 5.731002 4.380064 6.686795 5.660350 5.480900 5.988490 7.215917 7.529601 8.180417 6.644997 6.834066 7.882033 6.819892 6.237344 2.115586 2.664556 1.108221 3.082482 2.456675 3.666114 0.000000 3.031419 3.880183 4.406900 5.605701 5.863979 4.907067 4.189879 6.360863 6.819487 5.127660 4.197720 6.608397 5.643998 5.798020 5.772534 6.791628 6.962140 7.779367 6.075369 7.003464 7.994286 7.244925 6.405964 2.149223 2.707162 1.113129 2.557496 3.063627 3.724381 1.777340 0.000000 2.697895 2.772660 2.956732 4.025146 4.434199 3.766489 2.807822 4.697398 5.396890 4.256246 3.926438 6.174077 5.442815 5.512304 5.897709 6.458007 6.904104 7.321203 5.691610 6.209839 7.151665 6.431198 5.419496 2.103448 3.345632 1.102630 3.723795 3.668633 4.182861 1.781783 1.779377 0.000000 1.527579 2.524889 3.827086 4.733470 4.316948 2.950177 4.248074 5.789551 5.082396 2.618993 2.331336 4.171756 3.698087 4.434203 3.784616 3.809285 3.957084 4.724125 2.939853 4.829056 5.600336 5.496020 4.357836 2.705829 3.416647 3.361577 3.410965 4.470841 3.554648 4.429423 3.366425 3.455169 0.000000 2.534552 3.175834 4.381242 5.179957 4.699938 3.423050 4.822402 6.208049 5.373344 3.036296 3.666617 5.561130 5.118675 5.787430 5.205821 5.112648 5.268998 5.929096 4.134895 6.086573 6.815140 6.762250 5.464084 3.311371 4.149693 3.344921 3.947311 5.089541 4.590085 4.441094 3.033435 3.226892 1.444303 0.000000 2.538030 3.802886 5.062735 6.016995 5.591450 4.224359 5.377023 7.063218 6.309663 3.773260 2.777314 4.275626 3.692210 4.545936 3.355348 3.773477 3.506327 4.745331 3.154417 5.289784 6.020522 5.947064 5.100630 3.435292 3.570240 4.240322 3.267802 4.669139 3.480141 5.218992 4.050042 4.608142 1.441617 2.377676 0.000000 3.000548 3.887025 4.964902 5.909289 5.604986 4.372904 5.216384 6.884495 6.344779 4.102907 4.174843 6.279082 5.626404 6.201403 5.599012 5.941926 5.986718 6.836449 5.045972 6.877578 7.686850 7.452569 6.297280 3.287247 3.903649 3.038868 3.474684 4.743205 4.526688 4.046402 2.386637 3.142595 2.148459 1.112839 2.699784 0.000000 3.470639 3.994187 5.249735 5.881037 5.183315 3.923141 5.797296 6.927792 5.679529 3.282379 4.431570 6.022450 5.748466 6.539087 5.751015 5.319979 5.392045 6.024135 4.304887 6.609520 7.212703 7.398769 6.023734 4.386199 5.135448 4.438795 4.831392 6.113104 5.484922 5.526533 4.038245 4.275041 2.116710 1.107959 2.658045 1.777987 0.000000 2.689516 2.798921 3.838851 4.494018 4.040102 2.937181 4.348649 5.471742 4.695378 2.732090 3.954785 5.843406 5.491752 6.055470 5.777089 5.496864 5.848730 6.232335 4.468999 6.112585 6.824011 6.758605 5.326490 3.395423 4.517426 3.176434 4.508545 5.343205 5.045995 4.234586 3.056380 2.701644 2.105274 1.102705 3.343449 1.778868 1.782276 0.000000 3.473135 4.525314 5.849288 6.654583 6.030250 4.661951 6.281181 7.728914 6.601794 3.996443 3.707472 4.825312 4.485392 5.437463 4.094561 4.010330 3.629037 4.829895 3.346962 5.865391 6.448723 6.642652 5.690456 4.481564 4.662352 5.164477 4.272178 5.754185 4.565005 6.184671 4.866679 5.422703 2.113220 2.652092 1.107456 3.059415 2.448783 3.664452 0.000000 2.997806 4.444034 5.610188 6.699673 6.418109 5.064636 5.760879 7.711196 7.206075 4.710779 3.355078 5.084915 4.261571 4.966399 3.789442 4.749434 4.391213 5.762345 4.219522 6.127663 6.937242 6.662100 5.957756 3.412992 3.224412 4.055833 2.604946 4.247002 3.294068 4.934134 3.655472 4.626617 2.144234 2.699600 1.113576 2.544140 3.070189 3.717144 1.779017 0.000000 2.692710 3.937225 5.102616 6.053059 5.691739 4.398789 5.372146 7.061383 6.418884 4.027846 2.353014 3.440839 2.831575 3.752817 2.340670 3.033342 2.630678 4.063277 2.705988 4.620586 5.341727 5.234399 4.642418 3.608083 3.545874 4.698044 3.426770 4.624848 3.118982 5.586221 4.695599 5.133986 2.095372 3.337417 1.098635 3.715772 3.661546 4.183521 1.780404 1.781321 0.000000 C10H25BN5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.95149999999995 AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.8444,-.1059,-.0629;.0293,1.1819,.1249;.3568,2.0985,-.8129;1.3054,2.9846,-.3371;1.5706,2.6136,.9423;.7739,1.5143,1.2029;-.0694,2.0606,-1.7317;1.7078,3.7967,-.934;2.2496,3.0391,1.6741;.7169,.9533,2.0458;.1386,-.9119,-.6012;2.4184,-1.7075,-.538;1.2154,-1.9084,-1.2317;1.2497,-1.608,-2.2856;.7695,-2.8979,-1.0688;2.3607,-2.0199,.8694;1.9846,-3.045,1.0099;3.3668,-1.9643,1.3125;1.6819,-1.3416,1.4298;3.1317,-.4957,-.8537;4.1429,-.5294,-.4185;3.2387,-.3991,-1.9447;2.6326,.4224,-.4804;-1.8379,.092,-1.1987;-2.2756,-1.0846,-1.9062;-2.9236,1.0217,-1.0026;-3.0648,-1.6578,-1.3685;-2.6972,-.8266,-2.8973;-1.4306,-1.7686,-2.0715;-3.3525,1.3517,-1.9697;-3.7703,.6064,-.4112;-2.5749,1.9231,-.4719;-1.1826,-.6914,1.3069;-2.1688,.0103,2.095;-1.3754,-2.1176,1.3907;-3.2167,-.1805,1.7729;-2.1127,-.2791,3.1631;-2.0112,1.1002,2.0389;-1.3027,-2.473,2.437;-2.3667,-2.4544,1.0114;-.6073,-2.6432,.8069; 0.5371363 0.4460805 0.3565536 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 365 365 365 365 365 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -693.955266560944 -693.955266561 1 0.7607 6.859312779196e+02 -4.079295951816e+03 1.463989166106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145452080 LenY= 3145318414 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. 0.7607 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12373 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 1.82D+02 7.51D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 1.52D+01 6.73D-01. 123 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 4.43D-01 1.31D-01. 123 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 1.07D-02 2.83D-02. 123 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 1.36D-04 1.56D-03. 123 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 1.14D-06 8.33D-05. 123 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 9.54D-09 6.23D-06. 59 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 7.46D-11 5.46D-07. 8 vectors produced by pass 8 Test12= 3.58D-14 1.00D-09 XBig12= 5.74D-13 6.20D-08. 3 vectors produced by pass 9 Test12= 3.58D-14 1.00D-09 XBig12= 4.66D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.52D-15 Solved reduced A of dimension 931 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.655 2.001 194.100 1.685 6.768 152.871 172.660 3.334 194.856 3.316 5.501 174.792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 B C N C C N H H H H H N C H H C H H H C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.09194 -0.00786 0.01814 -0.00146 -0.00104 0.01886 -0.00108 -0.00020 -0.00021 -0.00108 -0.02217 0.04090 0.27770 -0.00520 -0.00389 0.00406 0.00110 -0.00010 0.00282 -0.00308 0.00043 0.00076 0.00308 -0.01180 0.00119 0.01898 0.00017 0.00019 -0.00007 0.00027 -0.00001 0.00020 -0.01121 0.01845 0.00141 -0.00007 0.00048 0.00021 0.00012 0.00011 -0.00005 131.87754 -8.83806 5.86243 -1.64292 -1.17275 6.09409 -4.81877 -0.89272 -0.95896 -4.80603 -99.10247 13.21641 312.19048 -23.22312 -17.37395 4.56615 4.91519 -0.42917 12.59018 -3.46607 1.93515 3.39169 13.76561 -3.81106 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105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1266.4978 28.8632 57.3975 69.4096 81.9979 88.8980 104.0199 110.8316 125.9055 138.8729 144.4701 164.6049 171.7974 209.4891 237.3330 244.8120 257.3833 261.6353 288.0061 289.6385 303.8208 310.5632 322.1565 347.9514 404.1116 423.7791 445.0309 464.2304 467.5878 533.9415 574.3253 610.4013 682.0576 684.2015 692.3410 740.1533 793.4709 838.0095 869.7127 882.4442 903.8272 936.1601 994.6735 1011.8229 1048.9652 1055.2188 1072.3735 1082.4362 1087.3033 1089.7540 1092.6616 1111.8386 1119.7743 1122.7961 1124.1464 1128.1706 1144.4810 1171.7433 1173.9551 1178.4563 1183.0117 1228.2471 1275.1015 1282.0879 1287.3095 1298.3942 1318.6022 1327.0350 1368.4980 1381.3165 1427.8084 1430.5045 1435.8128 1437.1866 1444.5063 1453.9017 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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) 0 2-A -693.9552666 0.760704 0. 0.750048 3.165E-9 3.923E-6 0.3602731 0.3801403 -693.5751262 -693.574182 -693.6431271 4.7481362,-5.1309963,0.3828601,-2.4421608,0.1391419,-3.5643673 C01 [X(C10H25B1N5)] 2.0662732 -0.1331184 -0.084448 0.2873486 0.9502554 0.3245023 1.1348237 0.3245506 -0.4444701 0.4829971 -0.438829 0.9844696 1.3180003 -1.1919635 -0.3819535 -0.1604897 0.1566856 -0.040488 -0.0251288 -0.0903241 0.1999676 -0.6642196 0.1246296 0.2082666 0.192086 -0.4370303 0.0714462 -0.5804869 0.6028472 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AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.6958,-.8472,-.1595;.8588,-1.0439,-.1976;1.659,-1.4741,.8031;2.994,-1.3284,.4745;3.0266,-.7988,-.7758;1.7101,-.6405,-1.167;1.2536,-1.8268,1.6625;3.8015,-1.6106,1.1424;3.8677,-.5292,-1.4063;1.3431,-.2526,-2.0292;-.7049,.384,.465;.2114,2.6114,.6481;-.8038,1.8056,1.1856;-.6679,1.5604,2.2456;-1.8175,2.1446,.9372;.0883,2.8707,-.766;-.9084,3.2839,-.9851;.8391,3.6105,-1.0833;.205,1.952,-1.3802;1.5509,2.3125,1.0877;2.2377,3.115,.7757;1.5789,2.2548,2.1863;1.945,1.3551,.6887;-1.3221,-1.7927,.8554;-2.5612,-1.3809,1.4651;-1.3245,-3.2054,.5624;-3.4518,-1.5492,.8178;-2.7508,-1.9322,2.4069;-2.5312,-.3087,1.7071;-1.4627,-3.8085,1.4819;-2.1297,-3.518,-.1398;-.3677,-3.5117,.108;-1.2111,-.6167,-1.579;-1.2556,-1.7639,-2.4552;-2.3916,.1961,-1.7334;-2.1221,-2.4366,-2.2673;-1.3222,-1.4582,-3.518;-.3458,-2.377,-2.3437;-2.4987,.5568,-2.775;-3.3355,-.341,-1.4871;-2.3383,1.0778,-1.0801; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C10H25BN5)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.95149999999995 AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.6958,-.8472,-.1595;.8588,-1.0439,-.1976;1.659,-1.4741,.8031;2.994,-1.3284,.4745;3.0266,-.7988,-.7758;1.7101,-.6405,-1.167;1.2536,-1.8268,1.6625;3.8015,-1.6106,1.1424;3.8677,-.5292,-1.4063;1.3431,-.2526,-2.0292;-.7049,.384,.465;.2114,2.6114,.6481;-.8038,1.8056,1.1856;-.6679,1.5604,2.2456;-1.8175,2.1446,.9372;.0883,2.8707,-.766;-.9084,3.2839,-.9851;.8391,3.6105,-1.0833;.205,1.952,-1.3802;1.5509,2.3125,1.0877;2.2377,3.115,.7757;1.5789,2.2548,2.1863;1.945,1.3551,.6886;-1.3221,-1.7927,.8554;-2.5612,-1.3809,1.4651;-1.3245,-3.2054,.5624;-3.4518,-1.5492,.8177;-2.7508,-1.9322,2.4069;-2.5312,-.3087,1.7071;-1.4627,-3.8085,1.4819;-2.1297,-3.518,-.1398;-.3677,-3.5117,.108;-1.2111,-.6167,-1.579;-1.2556,-1.7639,-2.4552;-2.3916,.1961,-1.7334;-2.1221,-2.4366,-2.2673;-1.3222,-1.4582,-3.518;-.3458,-2.377,-2.3437;-2.4987,.5568,-2.775;-3.3355,-.341,-1.4871;-2.3383,1.0778,-1.0801; chk=85_TMA_TS.chk Mem=24000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 12 14 12 12 14 1 1 1 1 1 14 12 1 1 12 1 1 1 12 1 1 1 14 12 12 1 1 1 1 1 1 14 12 12 1 1 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 1 2 0 1 1 0 1 1 1 0 1 1 1 2 0 0 1 1 1 1 1 1 2 0 0 1 1 1 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 951 A 846 A 846 1241 951 63 62 1235.4599577218 41 41 41 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 -0.0397164923 0.000000 1.567511 0.000000 2.620069 1.351579 0.000000 3.774680 2.256458 1.382521 0.000000 3.773406 2.256897 2.195271 1.358241 0.000000 2.616523 1.351667 2.139755 2.194533 1.382469 0.000000 2.842455 2.056439 1.013618 2.165366 3.185254 3.101891 0.000000 4.743747 3.282650 2.173438 1.085215 2.222354 3.263110 2.609393 0.000000 4.741396 3.283101 3.263779 2.222480 1.085154 2.173624 4.234946 2.769400 0.000000 2.829579 2.053087 3.100539 3.186056 2.168700 1.014149 4.014299 4.236283 2.614880 0.000000 1.380492 2.218776 3.025654 4.076006 4.106365 3.089468 3.187007 4.974351 5.024275 3.289438 0.000000 3.665682 3.807335 4.337188 4.826524 4.645675 4.014406 4.670444 5.564057 5.239466 4.080621 2.415513 0.000000 2.976246 3.577283 4.119191 4.974968 5.030037 4.223413 4.201672 5.734127 5.830170 4.379521 1.596890 1.403165 0.000000 3.403228 3.883654 4.087006 4.989128 5.323895 4.705792 3.937654 5.589954 6.186578 5.060166 2.134512 2.104730 1.096451 0.000000 3.378131 4.314759 5.019881 5.952005 5.921407 4.962676 5.072448 6.761405 6.705354 4.953353 2.135616 2.101864 1.097426 1.837113 0.000000 3.847734 4.029962 4.879153 5.254925 4.700927 3.888367 5.414942 6.124668 5.123737 3.595214 2.885834 1.442859 2.395568 3.370182 2.657008 0.000000 4.218123 4.740551 5.694510 6.215476 5.674150 4.721256 6.148407 7.117929 6.125950 4.320481 3.248650 2.091239 2.628361 3.669561 2.412358 1.100939 0.000000 4.804163 4.737898 5.484815 5.609137 4.931609 4.340049 6.105308 6.402233 5.139325 4.009020 3.897608 2.095166 3.332352 4.189911 3.645346 1.100805 1.780474 0.000000 3.183873 3.286556 4.314987 4.688248 3.986694 3.005326 4.963569 5.656007 4.424047 2.564603 2.586745 2.132760 2.760837 3.749887 3.081810 1.111220 1.780314 1.800191 0.000000 4.072739 3.660144 3.798851 3.964195 3.915402 3.718750 4.189603 4.523167 4.434227 4.042056 3.032464 1.441180 2.410634 2.613341 3.375965 2.426305 3.359790 2.627630 2.834077 0.000000 5.017877 4.488312 4.625498 4.517325 4.283320 4.260966 5.116239 4.991084 4.549450 4.473099 4.026657 2.091881 3.336651 3.608296 4.172835 2.656448 3.609304 2.378561 3.183163 1.101335 0.000000 4.505476 4.133146 3.977975 4.215683 4.493780 4.432175 4.127868 4.579406 5.088763 4.910509 3.417389 2.088893 2.623019 2.352359 3.620489 3.364107 4.159735 3.615996 3.833954 1.100490 1.778701 0.000000 3.541668 2.778559 2.845898 2.889161 2.820189 2.735100 3.398638 3.528112 3.411105 3.214605 2.831092 2.141402 2.829437 3.048531 3.852496 2.803664 3.829322 3.074011 2.768440 1.109623 1.786192 1.785070 0.000000 1.521926 2.535000 2.998581 4.357710 4.749765 3.822572 2.699439 5.134853 5.800486 4.218556 2.295903 4.668066 3.650353 3.688363 3.969178 5.134673 5.415726 6.133791 4.620893 5.016098 6.063340 5.154530 4.539885 0.000000 2.530602 3.817724 4.272841 5.643072 6.048490 5.071513 3.845820 6.374976 7.092294 5.359763 2.749746 4.928876 3.649731 3.584057 3.641623 5.483938 5.522312 6.555198 5.182284 5.540200 6.611981 5.556879 5.328676 1.441026 0.000000 2.545154 3.164971 3.457883 4.709629 5.149296 4.333449 3.123718 5.399579 6.164165 4.748872 3.643795 6.016843 5.076394 5.096848 5.385785 6.378067 6.684262 7.337994 5.719481 6.244378 7.258298 6.393817 5.612868 1.442833 2.381823 0.000000 3.007177 4.457316 5.111352 6.458670 6.713561 5.604451 4.788638 7.260744 7.717560 5.725139 3.377414 5.546006 4.289708 4.411179 4.040953 5.880060 5.751315 6.974783 5.519157 6.325561 7.357078 6.453727 6.129994 2.143834 1.113776 2.708059 0.000000 3.462164 4.538965 4.714732 6.091107 6.692741 5.860100 4.074368 6.680927 7.766139 6.265779 3.649855 5.701983 4.387872 4.069774 4.433011 6.418319 6.489029 7.469266 6.177834 6.185715 7.281506 6.027092 5.984102 2.113685 1.107580 2.656604 1.778566 0.000000 2.672554 3.957337 4.442175 5.752080 6.106856 5.134065 4.078092 6.489685 7.119450 5.382659 2.314743 4.143740 2.779611 2.693651 2.668545 4.804796 4.773700 5.874114 4.704114 4.890641 5.944060 4.867651 4.882819 2.095027 1.099557 3.340223 1.782421 1.781444 0.000000 3.471531 3.981635 3.956699 5.198855 5.857450 5.207641 3.367229 5.714686 6.892639 5.731002 4.380064 6.686795 5.660350 5.480900 5.988490 7.215917 7.529601 8.180417 6.644997 6.834066 7.882033 6.819892 6.237344 2.115586 2.664556 1.108221 3.082482 2.456675 3.666114 0.000000 3.031419 3.880183 4.406900 5.605701 5.863979 4.907067 4.189879 6.360863 6.819487 5.127660 4.197720 6.608397 5.643998 5.798020 5.772534 6.791628 6.962140 7.779367 6.075369 7.003464 7.994286 7.244925 6.405964 2.149223 2.707162 1.113129 2.557496 3.063627 3.724381 1.777340 0.000000 2.697895 2.772660 2.956732 4.025146 4.434199 3.766489 2.807822 4.697398 5.396890 4.256246 3.926438 6.174077 5.442815 5.512304 5.897709 6.458007 6.904104 7.321203 5.691610 6.209839 7.151665 6.431198 5.419496 2.103448 3.345632 1.102630 3.723795 3.668633 4.182861 1.781783 1.779377 0.000000 1.527579 2.524889 3.827086 4.733470 4.316948 2.950177 4.248074 5.789551 5.082396 2.618993 2.331336 4.171756 3.698087 4.434203 3.784616 3.809285 3.957084 4.724125 2.939853 4.829056 5.600336 5.496020 4.357836 2.705829 3.416647 3.361577 3.410965 4.470841 3.554648 4.429423 3.366425 3.455169 0.000000 2.534552 3.175834 4.381242 5.179957 4.699938 3.423050 4.822402 6.208049 5.373344 3.036296 3.666617 5.561130 5.118675 5.787430 5.205821 5.112648 5.268998 5.929096 4.134895 6.086573 6.815140 6.762250 5.464084 3.311371 4.149693 3.344921 3.947311 5.089541 4.590085 4.441094 3.033435 3.226892 1.444303 0.000000 2.538030 3.802886 5.062735 6.016995 5.591450 4.224359 5.377023 7.063218 6.309663 3.773260 2.777314 4.275626 3.692210 4.545936 3.355348 3.773477 3.506327 4.745331 3.154417 5.289784 6.020522 5.947064 5.100630 3.435292 3.570240 4.240322 3.267802 4.669139 3.480141 5.218992 4.050042 4.608142 1.441617 2.377676 0.000000 3.000548 3.887025 4.964902 5.909289 5.604986 4.372904 5.216384 6.884495 6.344779 4.102907 4.174843 6.279082 5.626404 6.201403 5.599012 5.941926 5.986718 6.836449 5.045972 6.877578 7.686850 7.452569 6.297280 3.287247 3.903649 3.038868 3.474684 4.743205 4.526688 4.046402 2.386637 3.142595 2.148459 1.112839 2.699784 0.000000 3.470639 3.994187 5.249735 5.881037 5.183315 3.923141 5.797296 6.927792 5.679529 3.282379 4.431570 6.022450 5.748466 6.539087 5.751015 5.319979 5.392045 6.024135 4.304887 6.609520 7.212703 7.398769 6.023734 4.386199 5.135448 4.438795 4.831392 6.113104 5.484922 5.526533 4.038245 4.275041 2.116710 1.107959 2.658045 1.777987 0.000000 2.689516 2.798921 3.838851 4.494018 4.040102 2.937181 4.348649 5.471742 4.695378 2.732090 3.954785 5.843406 5.491752 6.055470 5.777089 5.496864 5.848730 6.232335 4.468999 6.112585 6.824011 6.758605 5.326490 3.395423 4.517426 3.176434 4.508545 5.343205 5.045995 4.234586 3.056380 2.701644 2.105274 1.102705 3.343449 1.778868 1.782276 0.000000 3.473135 4.525314 5.849288 6.654583 6.030250 4.661951 6.281181 7.728914 6.601794 3.996443 3.707472 4.825312 4.485392 5.437463 4.094561 4.010330 3.629037 4.829895 3.346962 5.865391 6.448723 6.642652 5.690456 4.481564 4.662352 5.164477 4.272178 5.754185 4.565005 6.184671 4.866679 5.422703 2.113220 2.652092 1.107456 3.059415 2.448783 3.664452 0.000000 2.997806 4.444034 5.610188 6.699673 6.418109 5.064636 5.760879 7.711196 7.206075 4.710779 3.355078 5.084915 4.261571 4.966399 3.789442 4.749434 4.391213 5.762345 4.219522 6.127663 6.937242 6.662100 5.957756 3.412992 3.224412 4.055833 2.604946 4.247002 3.294068 4.934134 3.655472 4.626617 2.144234 2.699600 1.113576 2.544140 3.070189 3.717144 1.779017 0.000000 2.692710 3.937225 5.102616 6.053059 5.691739 4.398789 5.372146 7.061383 6.418884 4.027846 2.353014 3.440839 2.831575 3.752817 2.340670 3.033342 2.630678 4.063277 2.705988 4.620586 5.341727 5.234399 4.642418 3.608083 3.545874 4.698044 3.426770 4.624848 3.118982 5.586221 4.695599 5.133986 2.095372 3.337417 1.098635 3.715772 3.661546 4.183521 1.780404 1.781321 0.000000 C10H25BN5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.95149999999995 AuxInfo=1/0/N:25,26,34,35,4,5,2,1,3,6,24,33;13,16,20,12/E:(1,2,3,4)(5,6)(9,10)(11,12);(2,3)/CRV:5.3,6.3,7.3,8.4;1.3/rA:41nB4C3NC3C3NHHHHHNC3HHCHHHCHHHNCCHHHHHHNCCHHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;;s12;s13;s13;s12;s16;s16;s16;s12;s20;s20;s20;s1;s24;s24;s25;s25;s25;s26;s26;s26;s1;s33;s33;s34;s34;s34;s35;s35;s35;/rC:-.8444,-.1059,-.0629;.0293,1.1819,.1249;.3568,2.0985,-.8129;1.3054,2.9846,-.3371;1.5706,2.6136,.9423;.7739,1.5143,1.2029;-.0694,2.0606,-1.7317;1.7078,3.7967,-.934;2.2496,3.0391,1.6741;.7169,.9533,2.0458;.1386,-.9119,-.6012;2.4184,-1.7075,-.538;1.2154,-1.9084,-1.2317;1.2497,-1.608,-2.2856;.7695,-2.8979,-1.0688;2.3607,-2.0199,.8694;1.9846,-3.045,1.0099;3.3668,-1.9643,1.3125;1.6819,-1.3416,1.4298;3.1317,-.4957,-.8537;4.1429,-.5294,-.4185;3.2387,-.3991,-1.9447;2.6326,.4224,-.4804;-1.8379,.092,-1.1987;-2.2756,-1.0846,-1.9062;-2.9236,1.0217,-1.0026;-3.0648,-1.6578,-1.3685;-2.6972,-.8266,-2.8973;-1.4306,-1.7686,-2.0715;-3.3525,1.3517,-1.9697;-3.7703,.6064,-.4112;-2.5749,1.9231,-.4719;-1.1826,-.6914,1.3069;-2.1688,.0103,2.095;-1.3754,-2.1176,1.3907;-3.2167,-.1805,1.7729;-2.1127,-.2791,3.1631;-2.0112,1.1002,2.0389;-1.3027,-2.473,2.437;-2.3667,-2.4544,1.0114;-.6073,-2.6432,.8069; 0.5371363 0.4460805 0.3565536 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 947 947 947 947 947 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -694.343159140373 -694.522254873524 -0.179095733150 -694.708404979594 -0.186150106070 -694.708745412122 -0.000340432528 -694.708814444840 -0.000069032718 -694.708822517861 -0.000008073022 -694.708823410032 -0.000000892171 -694.708823570800 -0.000000160768 -694.708823633933 -0.000000063133 -694.708823657664 -0.000000023731 -694.708823664140 -0.000000006476 -694.708823666262 -0.000000002121 -694.708823666728 -0.000000000467 -694.708823666735 -0.000000000007 -694.708823666773 -0.000000000038 -694.708823666799 -0.000000000026 -694.708823667 16 0.7610 6.907124777646e+02 -4.085315214827e+03 1.464473672166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143898528 LenY= 3142993176 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. 0.7610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 B C N C C N H H H H H N C H H C H H H C H H H N C C H H H H H H N C C H H H H H H 11 13 14 13 13 14 1 1 1 1 1 14 13 1 1 13 1 1 1 13 1 1 1 14 13 13 1 1 1 1 1 1 14 13 13 1 1 1 1 1 1 0.06071 -0.01152 0.00771 -0.00171 -0.00166 0.00900 -0.00102 -0.00022 -0.00021 -0.00105 -0.02467 0.02046 0.18051 -0.00501 -0.00373 0.00407 0.00101 -0.00009 0.00308 -0.00195 0.00045 0.00068 0.00334 -0.00846 0.00071 0.01578 0.00016 0.00017 -0.00007 0.00034 -0.00003 0.00023 -0.00702 0.01552 0.00092 -0.00009 0.00057 0.00023 0.00011 0.00009 -0.00006 87.07785 -12.95121 2.49110 -1.92493 -1.87059 2.90811 -4.57391 -0.96463 -0.92760 -4.71100 -110.28973 6.60931 202.93111 -22.39278 -16.66353 4.57308 4.50053 -0.39068 13.75119 -2.18966 2.00567 3.04724 14.91938 -2.73226 0.79499 17.73842 0.70185 0.77643 -0.33045 1.53535 -0.14127 1.01067 -2.26665 17.44999 1.03089 -0.38957 2.52708 1.01442 0.47519 0.42175 -0.27374 31.07154 -4.62131 0.88889 -0.68686 -0.66747 1.03769 -1.63208 -0.34420 -0.33099 -1.68100 -39.35412 2.35837 72.41087 -7.99030 -5.94596 1.63179 1.60590 -0.13941 4.90677 -0.78132 0.71567 1.08733 5.32361 -0.97494 0.28367 6.32951 0.25044 0.27705 -0.11791 0.54785 -0.05041 0.36063 -0.80880 6.22659 0.36785 -0.13901 0.90172 0.36197 0.16956 0.15049 -0.09768 29.04605 -4.32006 0.83094 -0.64209 -0.62396 0.97004 -1.52569 -0.32177 -0.30941 -1.57142 -36.78869 2.20463 67.69053 -7.46943 -5.55836 1.52541 1.50121 -0.13032 4.58690 -0.73039 0.66902 1.01645 4.97657 -0.91138 0.26518 5.91690 0.23411 0.25899 -0.11023 0.51214 -0.04712 0.33712 -0.75607 5.82069 0.34387 -0.12995 0.84294 0.33837 0.15851 0.14068 -0.09131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.038339 0.065434 0.043033 0.006030 0.005823 0.046184 -0.003847 -0.000818 0.000006 -0.004997 0.015465 0.099036 0.120108 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON05 GRUFOR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-694.7088237 S2=0.76102 S2-1=0. 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