Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 10-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 91 92 439 (5D, 7F) def2SVP 117 117 C1[X(C16H15BN5O4)] C1[X(C16H15BN5O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 337.01329999999996 0 2 AuxInfo=1/0/N:11,7,9,5,6,38,39,33,35,37,1,4,41,40,3,2,15;25,29,17,20,19,23,24,21,22/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,13.1,14.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3N2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s4;;s17;s17;s17;s20;s19;s20;s19;s21;s25;s25;s25;s22;s29;s29;s29;s1s3;s33;s1s2;s35;s1;s37;s37;s39;s38;/rC:-2.847,-.7148,-.154;-.9016,.2538,-1.2078;-.7599,-1.8625,.2413;-.1036,-.6835,-.3753;1.8248,-.2229,-1.9497;1.9135,-2.1811,-.6845;3.0805,-.4713,-2.4804;1.2397,.6632,-2.1923;3.1686,-2.4854,-1.1775;1.3735,-2.8051,.0295;3.7662,-1.614,-2.0878;3.5132,.2452,-3.1778;3.6707,-3.3939,-.8446;4.7618,-1.8254,-2.4828;1.2634,-1.0691,-1.0724;.2893,.048,.6349;1.2046,1.357,1.3958;.5614,1.4163,2.2741;2.4804,.6473,1.5428;.9408,2.3044,.3035;-.2543,2.883,.4803;2.6054,.1704,2.7927;1.648,2.5185,-.6519;3.3042,.4485,.6814;-.7125,3.7009,-.5829;-.805,3.1053,-1.5032;-1.6932,4.0812,-.2762;-.0203,4.5353,-.7653;3.7646,-.5987,3.0518;3.7017,-.9066,4.1013;3.8022,-1.4844,2.3996;4.6765,-.0073,2.8836;-2.0274,-1.824,.3701;-2.5642,-2.6466,.8703;-2.1644,.2456,-1.0424;-2.804,.9623,-1.5834;-4.1825,-.6032,.1338;-4.9804,.4706,-.3883;-4.8571,-1.546,.9812;-5.3949,-2.3098,1.665;-5.614,1.3422,-.8119; /usr/local/CompChem/Gaussian/g16/g16 Output=8_TS_2COOMe_2.log chk=8_TS_2COOMe_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 12 12 12 14 14 12.0000000 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 0 0 0 2 2 -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 /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 9 11 16 17 17 17 19 19 20 20 21 22 25 25 25 29 29 29 33 35 37 37 38 39 33 35 37 4 35 4 33 15 16 7 8 15 9 10 15 11 12 11 13 14 17 18 19 20 22 24 21 23 25 29 26 27 28 30 31 32 34 36 38 39 41 40 1.4753 1.4756 1.3707 1.4861 1.2736 1.4835 1.2747 1.5822 1.3076 1.3857 1.0892 1.342 1.3824 1.0912 1.3452 1.3893 1.0894 1.3947 1.09 1.0917 1.7693 1.0903 1.4673 1.4697 1.3436 1.2084 1.3395 1.2078 1.4175 1.415 1.1001 1.0956 1.0994 1.0956 1.1006 1.0998 1.1023 1.1025 1.4361 1.4359 1.1578 1.1577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 35 4 4 2 2 2 3 3 15 7 7 8 9 9 10 5 5 11 6 6 11 7 7 9 4 4 5 4 16 16 16 18 18 19 17 17 22 17 17 21 20 19 21 21 21 26 26 27 22 22 22 30 30 31 1 1 3 1 1 2 1 1 38 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 21 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 35 35 35 37 37 37 35 37 37 35 33 3 15 16 15 16 16 8 15 15 10 15 15 11 12 12 11 13 13 9 14 14 5 6 6 17 18 19 20 19 20 20 22 24 24 21 23 23 25 29 26 27 28 27 28 28 30 31 32 31 32 32 3 34 34 2 36 36 38 39 39 116.4988 121.8623 121.6084 117.1009 117.2539 119.7686 111.7681 103.9629 111.8168 104.859 102.5388 123.1835 121.0917 115.7147 123.8318 121.1918 114.9756 119.1109 119.1528 121.7227 118.9666 119.5192 121.5133 119.1338 120.4741 120.3915 119.7217 119.4696 120.5032 154.3657 94.6779 97.7614 93.6931 117.2932 117.2409 122.8411 110.231 126.9339 122.7728 109.9081 126.656 123.3832 116.0173 116.0725 110.0161 106.238 111.0292 110.298 108.9623 110.2794 106.3291 110.9111 111.0348 110.0904 110.1928 108.2871 122.6298 116.8528 120.5059 122.7578 116.7545 120.4802 121.7291 121.8814 116.3876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 37 37 37 37 38 39 38 39 41 40 41 40 20 30 20 30 -1 -1 -2 -2 179.4379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7087 179.8549 180.2119 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 35 35 37 37 33 33 37 37 33 33 35 35 35 35 35 4 4 33 33 33 4 4 2 2 3 3 16 16 2 3 15 8 8 15 15 7 7 8 8 10 10 15 15 9 9 10 10 5 5 12 12 6 6 13 13 4 4 4 16 16 18 18 20 20 16 16 18 18 19 19 17 24 17 23 20 20 20 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 21 21 21 22 22 22 33 33 33 33 35 35 35 35 37 37 37 37 4 4 4 35 35 4 4 4 33 33 15 15 15 15 15 15 16 16 16 7 7 7 7 15 15 15 15 9 9 9 9 15 15 15 15 11 11 11 11 11 11 11 11 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 22 22 21 21 25 25 25 29 29 29 3 34 3 34 2 36 2 36 38 39 38 39 3 15 16 1 36 2 15 16 1 34 5 6 5 6 5 6 17 17 17 11 12 11 12 4 6 4 6 11 13 11 13 4 5 4 5 9 14 9 14 7 14 7 14 18 19 20 22 24 22 24 22 24 21 23 21 23 21 23 29 29 25 25 26 27 28 30 31 32 10.1982 -168.575 -171.7824 9.4444 -9.9959 169.0112 171.9792 -9.0136 -179.3973 1.1197 -1.4786 179.0383 20.4648 154.0489 -96.0634 -4.9456 176.0831 -20.2927 -153.8563 95.7695 4.5951 -176.6752 26.2766 -160.0375 163.6448 -22.6693 -84.5158 89.1702 -66.7909 166.6762 49.7463 178.4739 -0.2067 -0.3256 -179.0063 173.8071 0.1875 -5.0778 -178.6974 -179.992 -0.3271 0.3355 -179.9996 -173.829 -0.1934 6.4711 -179.8933 0.4634 -179.2718 179.1088 -0.6264 -0.4682 179.2673 179.8739 -0.3907 158.8013 -82.8079 41.0587 -98.5902 78.581 0.7878 177.959 161.8924 -20.9364 83.4437 -93.9696 -13.7456 168.841 -174.8594 7.7272 176.8146 -0.4963 -172.6433 4.8717 60.217 179.5997 -60.4844 -179.6996 -60.022 60.4303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 465 A 439 A 755 465 2246.3750813754 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 4 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02319 0.00023 0.00119 0.00250 0.00339 0.00432 0.00620 0.00903 0.01188 0.01419 0.01706 0.01743 0.01774 0.01854 0.01952 0.02059 0.02176 0.02228 0.02303 0.02393 0.02486 0.02577 0.02748 0.03054 0.03132 0.03314 0.03747 0.04052 0.04433 0.04829 0.04931 0.05103 0.05297 0.05452 0.07199 0.07478 0.08132 0.08182 0.08348 0.08444 0.08579 0.08939 0.09128 0.10819 0.11455 0.12066 0.12260 0.12712 0.12840 0.13148 0.13313 0.13507 0.13904 0.14003 0.14262 0.14717 0.15442 0.17038 0.18249 0.18621 0.18934 0.18943 0.19001 0.19095 0.19393 0.19558 0.19995 0.20468 0.21830 0.23775 0.23970 0.24114 0.25430 0.25887 0.26108 0.26394 0.27839 0.28688 0.29004 0.30031 0.31483 0.33808 0.34163 0.34231 0.34262 0.34437 0.34524 0.34610 0.35603 0.35617 0.36705 0.37064 0.37148 0.37263 0.37278 0.37696 0.37895 0.38020 0.39821 0.39895 0.39944 0.41049 0.45006 0.45683 0.48647 0.49208 0.50982 0.51587 0.53609 0.56368 0.57105 0.64138 0.74840 0.89842 0.91348 1.28787 1.29043 3.058498246e-11 0.00000000e+00 Linear search 1 2 0.00019327 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.79103 2.79147 2.58717 2.81468 2.40443 2.80997 2.40628 2.99447 2.45056 2.61888 2.05817 2.53569 2.61250 2.06208 2.54183 2.62524 2.05874 2.63561 2.05992 2.06299 3.38749 2.06002 2.77151 2.77626 2.53916 2.28367 2.53126 2.28256 2.67868 2.67392 2.07887 2.07043 2.07769 2.07034 2.07980 2.07835 2.08337 2.08375 2.71475 2.71442 2.18769 2.18756 2.03234 2.12736 2.12293 2.04568 2.04834 2.08450 1.94451 1.82296 1.94486 1.83975 1.79539 2.14964 2.11373 2.01963 2.16092 2.11546 2.00679 2.07885 2.07962 2.12447 2.07634 2.08601 2.12082 2.07909 2.10276 2.10132 2.09023 2.08463 2.10286 2.68159 1.63930 1.69798 1.63286 2.04936 2.04892 2.14637 1.92353 2.21564 2.14297 1.91847 2.21017 2.15372 2.02476 2.02574 1.91999 1.85417 1.93774 1.92521 1.90194 1.92467 1.85579 1.93571 1.93795 1.92153 1.92323 1.88991 2.13987 2.03855 2.10457 2.14209 2.03694 2.10403 2.12477 2.12744 2.03094 3.13201 3.13679 3.13943 3.14510 0.18733 -2.93276 -2.98951 0.17359 -0.18372 2.94050 2.99302 -0.16595 -3.13072 0.01993 -0.02619 3.12446 0.36413 2.67172 -1.68517 -0.08570 3.07392 -0.36104 -2.66848 1.67953 0.07942 -3.08447 0.46388 -2.78932 2.83990 -0.41330 -1.47999 1.54999 -1.15931 2.91282 0.87329 3.11496 -0.00362 -0.00568 -3.12426 3.03179 0.00300 -0.09034 -3.11913 3.14062 -0.00648 0.00550 3.14159 -3.03208 -0.00292 0.11545 -3.13858 0.00818 -3.12885 3.12614 -0.01089 -0.00809 3.12894 3.13912 -0.00703 2.76953 -1.44889 0.71358 -1.70359 1.38948 0.01180 3.10486 2.85063 -0.33949 1.45259 -1.64625 -0.22788 2.95647 -3.06679 0.11756 3.08691 -0.00855 -3.01498 0.08552 1.04781 3.13150 -1.05891 -3.13514 -1.04629 1.05591 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 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-0.00000 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -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 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 0.00002 0.00002 0.00010 0.00009 0.00009 0.00008 0.00010 0.00010 -0.00007 -0.00006 -0.00007 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00013 0.00013 0.00014 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 0.00007 0.00004 0.00004 0.00000 0.00011 0.00007 0.00002 0.00001 -0.00022 -0.00018 -0.00006 -0.00005 -0.00006 0.00004 0.00004 0.00004 2.79104 2.79148 2.58717 2.81468 2.40442 2.80998 2.40628 2.99448 2.45050 2.61888 2.05817 2.53569 2.61250 2.06208 2.54183 2.62524 2.05874 2.63561 2.05992 2.06299 3.38756 2.06002 2.77150 2.77626 2.53916 2.28367 2.53126 2.28256 2.67868 2.67392 2.07887 2.07043 2.07770 2.07034 2.07980 2.07835 2.08338 2.08375 2.71475 2.71442 2.18769 2.18756 2.03234 2.12735 2.12294 2.04568 2.04833 2.08450 1.94450 1.82296 1.94487 1.83976 1.79539 2.14964 2.11373 2.01964 2.16092 2.11546 2.00679 2.07886 2.07962 2.12447 2.07633 2.08601 2.12083 2.07910 2.10276 2.10132 2.09023 2.08463 2.10286 2.68159 1.63931 1.69798 1.63292 2.04936 2.04891 2.14636 1.92354 2.21564 2.14296 1.91847 2.21017 2.15372 2.02478 2.02575 1.92003 1.85417 1.93774 1.92520 1.90192 1.92466 1.85579 1.93571 1.93795 1.92154 1.92322 1.88991 2.13987 2.03854 2.10457 2.14208 2.03694 2.10404 2.12477 2.12744 2.03094 3.13201 3.13679 3.13943 3.14510 0.18734 -2.93275 -2.98950 0.17360 -0.18373 2.94048 2.99301 -0.16596 -3.13071 0.01995 -0.02619 3.12447 0.36417 2.67176 -1.68512 -0.08571 3.07391 -0.36109 -2.66852 1.67948 0.07944 -3.08445 0.46398 -2.78923 2.84000 -0.41322 -1.47989 1.55008 -1.15938 2.91276 0.87322 3.11496 -0.00362 -0.00570 -3.12427 3.03180 0.00301 -0.09033 -3.11912 3.14062 -0.00648 0.00550 3.14159 -3.03208 -0.00293 0.11545 -3.13859 0.00818 -3.12885 3.12614 -0.01089 -0.00809 3.12895 3.13912 -0.00703 2.76966 -1.44876 0.71371 -1.70361 1.38947 0.01178 3.10485 2.85055 -0.33957 1.45266 -1.64621 -0.22784 2.95647 -3.06668 0.11763 3.08693 -0.00854 -3.01519 0.08534 1.04775 3.13146 -1.05896 -3.13510 -1.04625 1.05595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001211 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.388937e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 9 11 16 17 17 17 19 19 20 20 21 22 25 25 25 29 29 29 33 35 37 37 38 39 33 35 37 4 35 4 33 15 16 7 8 15 9 10 15 11 12 11 13 14 17 18 19 20 22 24 21 23 25 29 26 27 28 30 31 32 34 36 38 39 41 40 1.477 1.4772 1.3691 1.4895 1.2724 1.487 1.2733 1.5846 1.2968 1.3859 1.0891 1.3418 1.3825 1.0912 1.3451 1.3892 1.0894 1.3947 1.0901 1.0917 1.7926 1.0901 1.4666 1.4691 1.3437 1.2085 1.3395 1.2079 1.4175 1.415 1.1001 1.0956 1.0995 1.0956 1.1006 1.0998 1.1025 1.1027 1.4366 1.4364 1.1577 1.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 35 4 4 2 2 2 3 3 15 7 7 8 9 9 10 5 5 11 6 6 11 7 7 9 4 4 5 4 16 16 16 18 18 19 17 17 22 17 17 21 20 19 21 21 21 26 26 27 22 22 22 30 30 31 1 1 3 1 1 2 1 1 38 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 21 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 35 35 35 37 37 37 35 37 37 35 33 3 15 16 15 16 16 8 15 15 10 15 15 11 12 12 11 13 13 9 14 14 5 6 6 17 18 19 20 19 20 20 22 24 24 21 23 23 25 29 26 27 28 27 28 28 30 31 32 31 32 32 3 34 34 2 36 36 38 39 39 116.4446 121.8885 121.6351 117.209 117.3612 119.4333 111.412 104.448 111.4323 105.4101 102.868 123.1654 121.108 115.7166 123.8117 121.2068 114.9805 119.1096 119.1534 121.7234 118.9653 119.5196 121.5143 119.1234 120.4795 120.3966 119.7614 119.4404 120.485 153.644 93.9251 97.287 93.5562 117.4198 117.3943 122.9777 110.2103 126.9466 122.7829 109.9202 126.6334 123.3992 116.0105 116.0666 110.0071 106.2362 111.0245 110.3062 108.9734 110.2753 106.3289 110.9078 111.0363 110.0958 110.1927 108.2841 122.6056 116.8001 120.5828 122.7324 116.7079 120.5521 121.7405 121.8932 116.3644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 37 37 37 38 39 38 41 40 41 20 30 20 -1 -1 -2 179.451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7249 179.8762 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 35 35 37 37 33 33 37 37 33 33 35 35 35 35 35 4 4 33 33 33 4 4 2 2 3 3 16 16 2 3 15 8 8 15 15 7 7 8 8 10 10 15 15 9 9 10 10 5 5 12 12 6 6 13 13 4 4 4 16 16 18 18 20 20 16 16 18 18 19 19 17 24 17 23 20 20 20 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 21 21 21 22 22 33 33 33 33 35 35 35 35 37 37 37 37 4 4 4 35 35 4 4 4 33 33 15 15 15 15 15 15 16 16 16 7 7 7 7 15 15 15 15 9 9 9 9 15 15 15 15 11 11 11 11 11 11 11 11 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 22 22 21 21 25 25 25 29 29 3 34 3 34 2 36 2 36 38 39 38 39 3 15 16 1 36 2 15 16 1 34 5 6 5 6 5 6 17 17 17 11 12 11 12 4 6 4 6 11 13 11 13 4 5 4 5 9 14 9 14 7 14 7 14 18 19 20 22 24 22 24 22 24 21 23 21 23 21 23 29 29 25 25 26 27 28 30 31 10.7331 -168.0347 -171.2863 9.946 -10.5263 168.4781 171.4875 -9.5081 -179.3769 1.1421 -1.5005 179.0185 20.8629 153.0781 -96.5529 -4.91 176.1228 -20.6863 -152.8927 96.2297 4.5505 -176.7271 26.5785 -159.8163 162.7144 -23.6804 -84.7973 88.8079 -66.4236 166.8925 50.0358 178.4743 -0.2071 -0.3255 -179.007 173.7091 0.1717 -5.1759 -178.7132 179.9442 -0.3712 0.3154 179.9999 -173.7254 -0.1674 6.6148 -179.8272 0.4687 -179.27 179.1149 -0.6237 -0.4638 179.2751 179.8582 -0.4029 158.6824 -83.0154 40.885 -97.6083 79.6112 0.6758 177.8953 163.3291 -19.4514 83.2273 -94.323 -13.0565 169.3932 -175.7139 6.7358 176.8671 -0.4899 -172.7454 4.9 60.0353 179.4219 -60.6709 -179.6303 -59.9482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0335482069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.01329999999996 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AuxInfo=1/0/N:11,7,9,5,6,38,39,33,35,37,1,4,41,40,3,2,15;25,29,17,20,19,23,24,21,22/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,13.1,14.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3N2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s4;;s17;s17;s17;s20;s19;s20;s19;s21;s25;s25;s25;s22;s29;s29;s29;s1s3;s33;s1s2;s35;s1;s37;s37;s39;s38;/rC:-2.8539,-.7127,-.1511;-.9044,.2606,-1.1931;-.7686,-1.8614,.2509;-.106,-.6751,-.3531;1.8145,-.23,-1.9455;1.9029,-2.1839,-.6745;3.0655,-.4859,-2.4841;1.232,.658,-2.1873;3.1534,-2.4957,-1.1748;1.3648,-2.8036,.0446;3.7489,-1.6302,-2.0922;3.4966,.2263,-3.1869;3.6534,-3.4054,-.8422;4.7407,-1.8475,-2.4932;1.2553,-1.0703,-1.0614;.2889,.0466,.6493;1.229,1.3755,1.4001;.588,1.4325,2.28;2.498,.6526,1.5347;.955,2.3125,.3023;-.2387,2.8923,.4844;2.6236,.1631,2.7797;1.6549,2.5198,-.66;3.3165,.4545,.668;-.7055,3.7023,-.5812;-.802,3.1004,-1.497;-1.6851,4.0822,-.2708;-.0163,4.5372,-.7731;3.7769,-.6185,3.027;3.7148,-.9365,4.0736;3.8048,-1.4977,2.3656;4.6933,-.0332,2.8618;-2.0358,-1.8262,.3706;-2.5762,-2.6534,.8598;-2.1671,.2493,-1.037;-2.8058,.9631,-1.5834;-4.188,-.5995,.1349;-4.9837,.4776,-.385;-4.8659,-1.5436,.979;-5.4065,-2.308,1.6598;-5.6154,1.3515,-.8063; 0.2999644 0.1334929 0.1229621 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= 461 461 461 461 461 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= 461 461 461 461 461 MxSgAt= 41 MxSgA2= 41. 1 0.8006 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. 12373 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 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= 6.36D-14 1.00D-09 XBig12= 2.55D-01 8.93D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.36D-14 1.00D-09 XBig12= 2.86D-02 4.06D-02. 120 vectors produced by pass 2 Test12= 6.36D-14 1.00D-09 XBig12= 2.43D-03 1.86D-02. 120 vectors produced by pass 3 Test12= 6.36D-14 1.00D-09 XBig12= 8.58D-05 1.89D-03. 120 vectors produced by pass 4 Test12= 6.36D-14 1.00D-09 XBig12= 1.40D-06 1.54D-04. 120 vectors produced by pass 5 Test12= 6.36D-14 1.00D-09 XBig12= 2.08D-08 1.93D-05. 120 vectors produced by pass 6 Test12= 6.36D-14 1.00D-09 XBig12= 2.33D-10 1.71D-06. 96 vectors produced by pass 7 Test12= 6.36D-14 1.00D-09 XBig12= 2.43D-12 1.73D-07. 35 vectors produced by pass 8 Test12= 6.36D-14 1.00D-09 XBig12= 2.43D-14 1.52D-08. 2 vectors produced by pass 9 Test12= 6.36D-14 1.00D-09 XBig12= 1.07D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 973 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 356.614 -7.074 238.253 -27.768 -39.781 212.074 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 C N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H C C C N N 13 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 13 13 13 14 14 -0.03007 -0.02473 -0.02083 0.07116 0.00408 0.00351 -0.00246 -0.00030 -0.00218 -0.00027 0.00275 0.00011 0.00010 -0.00021 -0.01979 -0.00361 0.16925 -0.00971 -0.03967 -0.03974 -0.00132 0.00289 0.02711 0.03016 -0.00140 0.00071 0.00002 0.00055 -0.00129 0.00002 0.00078 0.00074 0.02314 -0.00141 0.02121 -0.00132 0.03454 -0.01987 -0.01984 0.01434 0.01437 -33.80692 -7.98947 -6.73052 102.06277 4.59178 3.94833 -2.75992 -1.35140 -2.45619 -1.22594 3.09503 0.49029 0.42907 -0.92496 -6.39489 -16.12892 190.27201 -43.38591 -44.59348 -44.67702 0.80222 -1.75052 -16.43214 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0.000001345 0.000003973 -0.000007700 -0.000001243 -0.000000758 0.000001803 -0.000000746 0.000001164 0.000002677 -0.000000626 0.000000243 0.000000189 0.000000892 0.000011651 -0.000001719 0.000001765 0.000001508 0.000001415 0.000003146 0.000019088 0.000008264 -0.000008839 0.000001766 0.000000722 0.000001814 0.000023466 0.000007667 0.000012359 -0.000009001 -0.000010135 -0.000020735 -0.000015013 -0.000010675 -0.000004417 0.000007987 0.000006659 0.000002526 0.000004294 0.000004375 0.000011766 0.001641751 0.000279239 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7927 0.7920 open 1 1 1 -1216.88213782468 -1216.88213873906 -0.000000914379 -1216.88213881032 -0.000000071255 -1216.88213881511 -0.000000004795 -1216.88213881862 -0.000000003514 -1216.88213881927 -0.000000000643 -1216.88213881978 -0.000000000512 -1216.88213881998 -0.000000000204 -1216.88213882019 -0.000000000206 -1216.88213882031 -0.000000000124 -1216.88213882043 -0.000000000116 -1216.88213882048 -0.000000000046 -1216.88213882046 0.000000000017 -1216.88213882 13 0.7919 1.205391189073e+03 -7.324686012223e+03 2.656719546102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572420160 LenY= 1572203470 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. 0.7919 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H C C C N N 13 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 13 13 13 14 14 -0.02686 -0.02178 -0.01739 0.06916 0.00373 0.00315 -0.00219 -0.00027 -0.00194 -0.00025 0.00245 0.00010 0.00009 -0.00018 -0.01799 -0.00148 0.16917 -0.01000 -0.04115 -0.04112 -0.00133 0.00253 0.02836 0.03139 -0.00144 0.00075 0.00002 0.00058 -0.00137 0.00002 0.00081 0.00077 0.02079 -0.00126 0.01894 -0.00118 0.03028 -0.01735 -0.01732 0.01248 0.01250 -30.19526 -7.03833 -5.62037 99.19557 4.19325 3.54157 -2.45926 -1.22756 -2.18549 -1.09856 2.75012 0.43985 0.38221 -0.81710 -5.81305 -6.62199 190.18006 -44.71954 -46.25656 -46.22465 0.80798 -1.53440 -17.19055 -19.02632 -1.61972 3.33635 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AuxInfo=1/0/N:11,7,9,5,6,38,39,33,35,37,1,4,41,40,3,2,15;25,29,17,20,19,23,24,21,22/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,13.1,14.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3N2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s4;;s17;s17;s17;s20;s19;s20;s19;s21;s25;s25;s25;s22;s29;s29;s29;s1s3;s33;s1s2;s35;s1;s37;s37;s39;s38;/rC:-2.851,-.7191,-.1583;-.9016,.2598,-1.1951;-.7636,-1.8621,.2488;-.1028,-.6739,-.3533;1.8206,-.2232,-1.9407;1.9111,-2.1771,-.6698;3.0737,-.4756,-2.4761;1.2363,.6632,-2.1839;3.1637,-2.4854,-1.167;1.3728,-2.7984,.0478;3.7591,-1.6181,-2.0827;3.5045,.2379,-3.1778;3.6654,-3.3937,-.8333;4.7526,-1.8326,-2.4813;1.2614,-1.0652,-1.0582;.2876,.0488,.6502;1.2221,1.3801,1.4036;.5787,1.4352,2.2819;2.4928,.6607,1.5413;.9484,2.3166,.3053;-.2474,2.8931,.4845;2.6166,.1713,2.7866;1.6502,2.5259,-.6552;3.314,.4649,.6767;-.7136,3.7019,-.5822;-.8062,3.0999,-1.4983;-1.6951,4.0791,-.2742;-.0263,4.5387,-.7722;3.7714,-.6072,3.0367;3.7075,-.9255,4.0831;3.8034,-1.4862,2.3752;4.6866,-.0194,2.8739;-2.0312,-1.8304,.3653;-2.5706,-2.6591,.853;-2.1647,.245,-1.0423;-2.8039,.9571,-1.5902;-4.1861,-.6096,.1244;-4.9834,.4655,-.3974;-4.8636,-1.5557,.9665;-5.4039,-2.3217,1.6458;-5.6165,1.3377,-.8202; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 117 C1[X(C16H15BN5O4)] 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 0 337.01329999999996 AuxInfo=1/0/N:11,7,9,5,6,38,39,33,35,37,1,4,41,40,3,2,15;25,29,17,20,19,23,24,21,22/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,13.1,14.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3N2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s4;;s17;s17;s17;s20;s19;s20;s19;s21;s25;s25;s25;s22;s29;s29;s29;s1s3;s33;s1s2;s35;s1;s37;s37;s39;s38;/rC:-2.851,-.7191,-.1583;-.9016,.2598,-1.1951;-.7636,-1.8621,.2488;-.1028,-.6739,-.3533;1.8206,-.2232,-1.9407;1.9111,-2.1771,-.6698;3.0737,-.4756,-2.4761;1.2363,.6632,-2.1839;3.1637,-2.4854,-1.167;1.3728,-2.7984,.0478;3.7591,-1.6181,-2.0827;3.5045,.2379,-3.1778;3.6654,-3.3937,-.8333;4.7526,-1.8326,-2.4813;1.2614,-1.0652,-1.0582;.2876,.0488,.6502;1.2221,1.3801,1.4036;.5787,1.4352,2.2819;2.4928,.6607,1.5413;.9484,2.3166,.3053;-.2474,2.8931,.4845;2.6166,.1713,2.7866;1.6502,2.5259,-.6552;3.314,.4649,.6767;-.7136,3.7019,-.5822;-.8062,3.0999,-1.4983;-1.6951,4.0791,-.2742;-.0263,4.5387,-.7722;3.7714,-.6072,3.0367;3.7075,-.9255,4.0831;3.8034,-1.4862,2.3752;4.6866,-.0194,2.8739;-2.0312,-1.8304,.3653;-2.5706,-2.6591,.853;-2.1647,.245,-1.0423;-2.8039,.9571,-1.5902;-4.1861,-.6096,.1244;-4.9834,.4655,-.3974;-4.8636,-1.5557,.9665;-5.4039,-2.3217,1.6458;-5.6165,1.3377,-.8202; 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 12 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 12 12 12 14 14 12.0000000 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 0 0 0 2 2 3.6000000 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_TS_2COOMe_2.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 R42 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 9 11 16 17 17 17 19 19 20 20 21 22 25 25 25 29 29 29 33 35 37 37 38 39 33 35 37 4 35 4 33 15 16 7 8 15 9 10 15 11 12 11 13 14 17 18 19 20 22 24 21 23 25 29 26 27 28 30 31 32 34 36 38 39 41 40 1.477 1.4772 1.3691 1.4895 1.2724 1.487 1.2733 1.5846 1.2968 1.3859 1.0891 1.3418 1.3825 1.0912 1.3451 1.3892 1.0894 1.3947 1.0901 1.0917 1.7926 1.0901 1.4666 1.4691 1.3437 1.2085 1.3395 1.2079 1.4175 1.415 1.1001 1.0956 1.0995 1.0956 1.1006 1.0998 1.1025 1.1027 1.4366 1.4364 1.1577 1.1576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 35 4 4 2 2 2 3 3 15 7 7 8 9 9 10 5 5 11 6 6 11 7 7 9 4 4 5 4 16 16 16 18 18 19 17 17 22 17 17 21 20 19 21 21 21 26 26 27 22 22 22 30 30 31 1 1 3 1 1 2 1 1 38 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 21 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 35 35 35 37 37 37 35 37 37 35 33 3 15 16 15 16 16 8 15 15 10 15 15 11 12 12 11 13 13 9 14 14 5 6 6 17 18 19 20 19 20 20 22 24 24 21 23 23 25 29 26 27 28 27 28 28 30 31 32 31 32 32 3 34 34 2 36 36 38 39 39 116.4446 121.8885 121.6351 117.209 117.3612 119.4333 111.412 104.448 111.4323 105.4101 102.868 123.1654 121.108 115.7166 123.8117 121.2068 114.9805 119.1096 119.1534 121.7234 118.9653 119.5196 121.5143 119.1234 120.4795 120.3966 119.7614 119.4404 120.485 153.644 93.9251 97.287 93.5562 117.4198 117.3943 122.9777 110.2103 126.9466 122.7829 109.9202 126.6334 123.3992 116.0105 116.0666 110.0071 106.2362 111.0245 110.3062 108.9734 110.2753 106.3289 110.9078 111.0363 110.0958 110.1927 108.2841 122.6056 116.8001 120.5828 122.7324 116.7079 120.5521 121.7405 121.8932 116.3644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 37 37 37 37 38 39 38 39 41 40 41 40 20 30 20 30 -1 -1 -2 -2 179.451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7249 179.8762 180.201 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 35 35 37 37 33 33 37 37 33 33 35 35 35 35 35 4 4 33 33 33 4 4 2 2 3 3 16 16 2 3 15 8 8 15 15 7 7 8 8 10 10 15 15 9 9 10 10 5 5 12 12 6 6 13 13 4 4 4 16 16 18 18 20 20 16 16 18 18 19 19 17 24 17 23 20 20 20 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 21 21 21 22 22 22 33 33 33 33 35 35 35 35 37 37 37 37 4 4 4 35 35 4 4 4 33 33 15 15 15 15 15 15 16 16 16 7 7 7 7 15 15 15 15 9 9 9 9 15 15 15 15 11 11 11 11 11 11 11 11 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 22 22 21 21 25 25 25 29 29 29 3 34 3 34 2 36 2 36 38 39 38 39 3 15 16 1 36 2 15 16 1 34 5 6 5 6 5 6 17 17 17 11 12 11 12 4 6 4 6 11 13 11 13 4 5 4 5 9 14 9 14 7 14 7 14 18 19 20 22 24 22 24 22 24 21 23 21 23 21 23 29 29 25 25 26 27 28 30 31 32 10.7331 -168.0347 -171.2863 9.946 -10.5263 168.4781 171.4875 -9.5081 -179.3769 1.1421 -1.5005 179.0185 20.8629 153.0781 -96.5529 -4.91 176.1228 -20.6863 -152.8927 96.2297 4.5505 -176.7271 26.5785 -159.8163 162.7144 -23.6804 -84.7973 88.8079 -66.4236 166.8925 50.0358 178.4743 -0.2071 -0.3255 -179.007 173.7091 0.1717 -5.1759 -178.7132 179.9442 -0.3712 0.3154 179.9999 -173.7254 -0.1674 6.6148 -179.8272 0.4687 -179.27 179.1149 -0.6237 -0.4638 179.2751 179.8582 -0.4029 158.6824 -83.0154 40.885 -97.6083 79.6112 0.6758 177.8953 163.3291 -19.4514 83.2273 -94.323 -13.0565 169.3932 -175.7139 6.7358 176.8671 -0.4899 -172.7454 4.9 60.0353 179.4219 -60.6709 -179.6303 -59.9482 60.499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02156 0.00091 0.00164 0.00250 0.00338 0.00420 0.00613 0.00930 0.01168 0.01450 0.01703 0.01745 0.01776 0.01863 0.01989 0.02068 0.02221 0.02245 0.02374 0.02417 0.02573 0.02674 0.02780 0.03056 0.03129 0.03317 0.03807 0.04112 0.04547 0.04854 0.05032 0.05160 0.05325 0.05557 0.07188 0.07468 0.08161 0.08180 0.08362 0.08443 0.08678 0.08937 0.09100 0.10819 0.11464 0.12064 0.12687 0.12827 0.12920 0.13265 0.13322 0.13561 0.13919 0.14018 0.14524 0.14801 0.15409 0.17053 0.18227 0.18868 0.18930 0.18990 0.19037 0.19138 0.19415 0.19818 0.20457 0.21041 0.21964 0.23713 0.23897 0.24634 0.25431 0.25931 0.26089 0.26406 0.28067 0.28712 0.29014 0.30014 0.31459 0.33716 0.34100 0.34160 0.34255 0.34500 0.34521 0.34601 0.35604 0.35619 0.36706 0.37064 0.37184 0.37264 0.37274 0.37841 0.37909 0.38045 0.39789 0.39940 0.39962 0.41237 0.45164 0.45917 0.49183 0.50397 0.51305 0.52083 0.53979 0.56960 0.57152 0.64751 0.75442 0.89805 0.91313 1.28932 1.29179 R21 R9 A30 D70 D19 1 0.84606 -0.23305 -0.16090 -0.13558 0.11989 D14 D26 D25 D69 D61 Angle between quadratic step and forces= 76.20 degrees. 1 2 0.00026412 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.79103 2.79147 2.58717 2.81468 2.40443 2.80997 2.40628 2.99447 2.45056 2.61888 2.05817 2.53569 2.61250 2.06208 2.54183 2.62524 2.05874 2.63561 2.05992 2.06299 3.38749 2.06002 2.77151 2.77626 2.53916 2.28367 2.53126 2.28256 2.67868 2.67392 2.07887 2.07043 2.07769 2.07034 2.07980 2.07835 2.08337 2.08375 2.71475 2.71442 2.18769 2.18756 2.03234 2.12736 2.12293 2.04568 2.04834 2.08450 1.94451 1.82296 1.94486 1.83975 1.79539 2.14964 2.11373 2.01963 2.16092 2.11546 2.00679 2.07885 2.07962 2.12447 2.07634 2.08601 2.12082 2.07909 2.10276 2.10132 2.09023 2.08463 2.10286 2.68159 1.63930 1.69798 1.63286 2.04936 2.04892 2.14637 1.92353 2.21564 2.14297 1.91847 2.21017 2.15372 2.02476 2.02574 1.91999 1.85417 1.93774 1.92521 1.90194 1.92467 1.85579 1.93571 1.93795 1.92153 1.92323 1.88991 2.13987 2.03855 2.10457 2.14209 2.03694 2.10403 2.12477 2.12744 2.03094 3.13201 3.13679 3.13943 3.14510 0.18733 -2.93276 -2.98951 0.17359 -0.18372 2.94050 2.99302 -0.16595 -3.13072 0.01993 -0.02619 3.12446 0.36413 2.67172 -1.68517 -0.08570 3.07392 -0.36104 -2.66848 1.67953 0.07942 -3.08447 0.46388 -2.78932 2.83990 -0.41330 -1.47999 1.54999 -1.15931 2.91282 0.87329 3.11496 -0.00362 -0.00568 -3.12426 3.03179 0.00300 -0.09034 -3.11913 3.14062 -0.00648 0.00550 3.14159 -3.03208 -0.00292 0.11545 -3.13858 0.00818 -3.12885 3.12614 -0.01089 -0.00809 3.12894 3.13912 -0.00703 2.76953 -1.44889 0.71358 -1.70359 1.38948 0.01180 3.10486 2.85063 -0.33949 1.45259 -1.64625 -0.22788 2.95647 -3.06679 0.11756 3.08691 -0.00855 -3.01498 0.08552 1.04781 3.13150 -1.05891 -3.13514 -1.04629 1.05591 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00015 0.00015 0.00013 0.00013 0.00015 0.00015 -0.00009 -0.00007 -0.00009 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 0.00011 0.00010 -0.00043 -0.00042 -0.00034 -0.00032 -0.00044 -0.00043 0.00005 0.00001 -0.00002 -0.00006 0.00008 0.00004 0.00003 0.00002 -0.00018 -0.00014 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 2.79104 2.79148 2.58717 2.81469 2.40442 2.80998 2.40628 2.99447 2.45050 2.61888 2.05817 2.53569 2.61250 2.06208 2.54183 2.62524 2.05874 2.63561 2.05992 2.06299 3.38762 2.06002 2.77151 2.77626 2.53915 2.28367 2.53126 2.28256 2.67868 2.67393 2.07887 2.07043 2.07770 2.07034 2.07980 2.07835 2.08338 2.08375 2.71475 2.71442 2.18769 2.18756 2.03234 2.12735 2.12294 2.04568 2.04834 2.08449 1.94450 1.82295 1.94486 1.83976 1.79541 2.14963 2.11373 2.01964 2.16092 2.11546 2.00679 2.07886 2.07962 2.12447 2.07633 2.08601 2.12083 2.07909 2.10276 2.10132 2.09023 2.08463 2.10286 2.68164 1.63936 1.69801 1.63286 2.04936 2.04891 2.14635 1.92354 2.21562 2.14297 1.91847 2.21017 2.15372 2.02478 2.02575 1.92001 1.85417 1.93774 1.92520 1.90193 1.92466 1.85579 1.93571 1.93794 1.92154 1.92322 1.88992 2.13987 2.03854 2.10457 2.14208 2.03693 2.10404 2.12477 2.12744 2.03094 3.13201 3.13679 3.13943 3.14510 0.18733 -2.93276 -2.98951 0.17359 -0.18372 2.94049 2.99302 -0.16595 -3.13071 0.01995 -0.02618 3.12447 0.36416 2.67174 -1.68512 -0.08571 3.07391 -0.36108 -2.66850 1.67947 0.07944 -3.08445 0.46403 -2.78917 2.84003 -0.41317 -1.47984 1.55014 -1.15940 2.91275 0.87320 3.11496 -0.00361 -0.00570 -3.12427 3.03182 0.00302 -0.09032 -3.11912 3.14062 -0.00648 0.00550 3.14159 -3.03209 -0.00293 0.11543 -3.13859 0.00818 -3.12885 3.12614 -0.01089 -0.00808 3.12895 3.13912 -0.00703 2.76962 -1.44879 0.71367 -1.70401 1.38906 0.01146 3.10453 2.85019 -0.33992 1.45264 -1.64624 -0.22790 2.95641 -3.06670 0.11760 3.08694 -0.00853 -3.01515 0.08538 1.04779 3.13149 -1.05893 -3.13513 -1.04628 1.05592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001428 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.263430e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 9 11 16 17 17 17 19 19 20 20 21 22 25 25 25 29 29 29 33 35 37 37 38 39 33 35 37 4 35 4 33 15 16 7 8 15 9 10 15 11 12 11 13 14 17 18 19 20 22 24 21 23 25 29 26 27 28 30 31 32 34 36 38 39 41 40 1.477 1.4772 1.3691 1.4895 1.2724 1.487 1.2733 1.5846 1.2968 1.3859 1.0891 1.3418 1.3825 1.0912 1.3451 1.3892 1.0894 1.3947 1.0901 1.0917 1.7926 1.0901 1.4666 1.4691 1.3437 1.2085 1.3395 1.2079 1.4175 1.415 1.1001 1.0956 1.0995 1.0956 1.1006 1.0998 1.1025 1.1027 1.4366 1.4364 1.1577 1.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 35 4 4 2 2 2 3 3 15 7 7 8 9 9 10 5 5 11 6 6 11 7 7 9 4 4 5 4 16 16 16 18 18 19 17 17 22 17 17 21 20 19 21 21 21 26 26 27 22 22 22 30 30 31 1 1 3 1 1 2 1 1 38 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 21 22 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 35 35 35 37 37 37 35 37 37 35 33 3 15 16 15 16 16 8 15 15 10 15 15 11 12 12 11 13 13 9 14 14 5 6 6 17 18 19 20 19 20 20 22 24 24 21 23 23 25 29 26 27 28 27 28 28 30 31 32 31 32 32 3 34 34 2 36 36 38 39 39 116.4446 121.8885 121.6351 117.209 117.3612 119.4333 111.412 104.448 111.4323 105.4101 102.868 123.1654 121.108 115.7166 123.8117 121.2068 114.9805 119.1096 119.1534 121.7234 118.9653 119.5196 121.5143 119.1234 120.4795 120.3966 119.7614 119.4404 120.485 153.644 93.9251 97.287 93.5562 117.4198 117.3943 122.9777 110.2103 126.9466 122.7829 109.9202 126.6334 123.3992 116.0105 116.0666 110.0071 106.2362 111.0245 110.3062 108.9734 110.2753 106.3289 110.9078 111.0363 110.0958 110.1927 108.2841 122.6056 116.8001 120.5828 122.7324 116.7079 120.5521 121.7405 121.8932 116.3644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 37 37 37 38 39 38 41 40 41 20 30 20 -1 -1 -2 179.451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7249 179.8762 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 35 35 37 37 33 33 37 37 33 33 35 35 35 35 35 4 4 33 33 33 4 4 2 2 3 3 16 16 2 3 15 8 8 15 15 7 7 8 8 10 10 15 15 9 9 10 10 5 5 12 12 6 6 13 13 4 4 4 16 16 18 18 20 20 16 16 18 18 19 19 17 24 17 23 20 20 20 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 21 21 21 22 22 33 33 33 33 35 35 35 35 37 37 37 37 4 4 4 35 35 4 4 4 33 33 15 15 15 15 15 15 16 16 16 7 7 7 7 15 15 15 15 9 9 9 9 15 15 15 15 11 11 11 11 11 11 11 11 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 22 22 21 21 25 25 25 29 29 3 34 3 34 2 36 2 36 38 39 38 39 3 15 16 1 36 2 15 16 1 34 5 6 5 6 5 6 17 17 17 11 12 11 12 4 6 4 6 11 13 11 13 4 5 4 5 9 14 9 14 7 14 7 14 18 19 20 22 24 22 24 22 24 21 23 21 23 21 23 29 29 25 25 26 27 28 30 31 10.7331 -168.0347 -171.2863 9.946 -10.5263 168.4781 171.4875 -9.5081 -179.3769 1.1421 -1.5005 179.0185 20.8629 153.0781 -96.5529 -4.91 176.1228 -20.6863 -152.8927 96.2297 4.5505 -176.7271 26.5785 -159.8163 162.7144 -23.6804 -84.7973 88.8079 -66.4236 166.8925 50.0358 178.4743 -0.2071 -0.3255 -179.007 173.7091 0.1717 -5.1759 -178.7132 179.9442 -0.3712 0.3154 179.9999 -173.7254 -0.1674 6.6148 -179.8272 0.4687 -179.27 179.1149 -0.6237 -0.4638 179.2751 179.8582 -0.4029 158.6824 -83.0154 40.885 -97.6083 79.6112 0.6758 177.8953 163.3291 -19.4514 83.2273 -94.323 -13.0565 169.3932 -175.7139 6.7358 176.8671 -0.4899 -172.7454 4.9 60.0353 179.4219 -60.6709 -179.6303 -59.9482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 465 A 439 A 439 755 465 92 91 2245.7266886672 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 -0.0335504398 0.000000 2.415277 0.000000 2.414460 2.570275 0.000000 2.755559 1.489463 1.486970 0.000000 5.024664 2.863472 3.762744 2.534246 0.000000 5.006550 3.758376 2.845570 2.532879 2.332596 0.000000 6.366647 4.240814 4.906402 3.825663 1.385853 2.740350 0.000000 4.766524 2.389724 4.036643 2.632823 1.089138 3.288579 2.181341 0.000000 6.349366 4.905405 4.221006 3.822746 2.742230 1.382473 2.400231 3.829116 0.000000 4.712476 4.008785 2.341285 2.617626 3.284255 1.091204 3.828657 4.120860 2.186522 0.000000 6.943061 5.102586 5.094201 4.335511 2.392429 2.392478 1.389219 3.402811 1.394704 3.409769 0.000000 7.101145 4.831682 5.862451 4.671349 2.139732 3.828925 1.089437 2.512709 3.402218 4.916004 2.169890 0.000000 7.076262 5.859720 4.809687 4.671945 3.831701 2.141148 3.400698 4.917639 1.090063 2.527143 2.173202 4.325604 0.000000 8.028146 6.164548 6.154879 5.426343 3.388040 3.387310 2.158758 4.322236 2.162819 4.330274 1.091688 2.515864 2.516907 0.000000 4.223959 2.540231 2.538509 1.584607 1.341830 1.345078 2.375417 2.062770 2.376430 2.059042 2.755715 3.349944 3.354381 3.847374 0.000000 3.330829 2.205439 2.217543 1.296779 3.022740 3.054936 4.220337 3.051133 4.242170 3.106000 4.722143 5.003767 5.045900 5.769018 2.260063 0.000000 4.841166 3.538197 3.973444 3.010131 3.756774 4.174587 4.682339 3.658450 5.031837 4.395560 5.251630 5.244341 5.810556 6.154479 3.470094 1.792583 0.000000 4.728495 3.957598 4.099630 3.443359 4.703499 4.851403 5.702160 4.579445 5.826446 4.852344 6.203771 6.308855 6.523047 7.126489 4.227781 2.160840 1.090116 0.000000 5.774842 4.378409 4.317271 3.479571 3.654804 3.644219 4.215264 3.931370 4.205084 3.930701 4.464274 4.844793 4.842740 5.244447 3.354469 2.455860 1.466618 2.193587 0.000000 4.885217 3.147041 4.516081 3.237487 3.500829 4.697932 4.477664 3.002075 5.489433 5.139034 5.392987 4.794448 6.425441 6.281134 3.659708 2.387135 1.469135 2.195557 2.579718 0.000000 4.498851 3.191113 4.788873 3.666853 4.457488 5.630076 5.580539 3.780687 6.579530 5.933708 6.556888 5.876978 7.521315 7.491800 4.508225 2.898906 2.300770 2.457381 3.689025 1.339487 0.000000 6.273739 5.314039 4.690445 4.238841 4.810017 4.237818 5.321964 5.181901 4.794569 4.226960 5.311947 6.030407 5.187760 6.027262 4.260002 3.162761 2.306076 2.450466 1.343664 3.679913 4.572724 0.000000 5.571137 3.455164 5.088990 3.660932 3.039572 4.710215 3.788253 2.444929 5.259768 5.377674 4.863916 3.877740 6.255777 5.652943 3.634475 3.113968 2.394791 3.311248 3.002288 1.207876 2.243754 4.280629 0.000000 6.333043 4.617063 4.714375 3.745981 3.091066 3.280485 3.298882 3.541058 3.482251 3.848819 3.485849 3.865816 4.158473 4.161810 3.092660 3.055031 2.396241 3.316619 1.208464 3.027040 4.314684 2.241477 2.964784 0.000000 4.928778 3.501284 5.625877 4.424101 4.865601 6.438854 5.948260 3.949822 7.325115 6.855944 7.110470 6.043939 8.341849 8.007261 5.181912 3.983258 3.616830 3.874424 4.902963 2.338554 1.417497 5.907917 2.641175 5.318325 0.000000 4.534490 2.857876 5.260777 4.005936 4.259006 5.993083 5.366010 3.252619 6.860420 6.475279 6.591167 5.440093 7.912351 7.496422 4.670870 3.888723 3.936186 4.356562 5.106140 2.635374 2.070396 6.217113 2.659741 5.352609 1.100093 0.000000 4.936776 4.008078 6.036428 5.013210 5.800586 7.231911 6.952294 4.889568 8.215628 7.537632 8.091753 7.086706 9.213590 9.021712 5.984893 4.585743 4.313957 4.323715 5.702623 3.229565 2.019441 6.574926 3.707875 6.249617 1.095623 1.801986 0.000000 6.000020 4.387961 6.523518 5.229961 5.239492 6.990420 6.136477 4.313531 7.724607 7.514235 7.345260 6.062238 8.749645 8.145693 5.757068 4.720331 4.033640 4.396140 5.170840 2.655004 2.082403 6.222884 2.622178 5.463801 1.099469 1.790400 1.801134 0.000000 7.353729 6.363702 5.469310 5.148370 5.359835 4.434385 5.558388 5.940950 4.644175 4.414595 5.218277 6.277330 4.770047 5.736937 4.824757 4.273451 3.621410 3.864426 2.340616 4.896767 5.908974 1.414979 5.286386 2.632164 7.195791 7.433942 7.924999 7.443842 0.000000 7.813230 7.106899 5.964008 5.853447 6.351349 5.232913 6.605098 6.921364 5.503832 5.024159 6.204736 7.356229 5.501312 6.708587 5.695232 4.942623 4.321130 4.313501 3.232980 5.691725 6.570598 2.018450 6.212590 3.700221 7.919838 8.229822 8.556894 8.208145 1.095575 0.000000 7.161607 6.158940 5.051754 4.833497 4.914680 3.651088 5.008968 5.656430 3.735663 3.612016 4.460108 5.822155 3.735310 4.960502 4.292725 4.206240 3.977712 4.352156 2.649940 5.186216 6.257917 2.079651 5.469624 2.632771 7.487698 7.568711 8.259851 7.802105 1.100584 1.800043 0.000000 8.154764 6.918308 6.323886 5.812181 5.606817 4.991727 5.606509 6.160509 4.972895 5.166383 5.290007 6.171419 5.115943 5.654227 5.318606 4.929578 4.015302 4.397805 2.655416 5.101867 6.207737 2.080622 5.305958 2.635601 7.413151 7.682302 8.211841 7.502165 1.099814 1.800474 1.783360 0.000000 1.476951 2.842533 1.273349 2.360706 4.768393 4.090680 5.997472 4.836625 5.455662 3.553246 6.290170 6.890269 6.027614 7.356826 3.667880 2.998252 4.687187 4.598821 5.296707 5.106750 5.050497 5.609931 5.794094 5.825594 5.765410 5.411285 5.953491 6.773443 6.504085 6.897364 6.180681 7.396099 0.000000 2.205712 3.937034 2.065275 3.389144 5.746385 4.757808 6.907149 5.895103 6.082147 4.027194 7.054599 7.845148 6.501578 8.088805 4.569159 3.942442 5.568003 5.359357 6.093609 6.118818 6.029880 6.217407 6.853715 6.664783 6.780108 6.465910 6.887676 7.805329 7.014230 7.269990 6.657320 7.982401 1.102474 0.000000 1.477183 1.272367 2.840739 2.360187 4.112010 4.755739 5.478623 3.611694 5.988467 4.792142 6.296409 6.058039 6.875580 7.364445 3.668066 2.986090 4.329138 4.471359 5.342241 3.974687 3.608206 6.125830 4.461510 5.746256 3.777171 3.194334 3.938326 4.804295 7.252674 7.881754 7.091834 7.895987 2.511303 3.491549 0.000000 2.205016 2.064257 3.936059 3.389122 4.785601 5.735971 6.114198 4.094125 6.902295 5.850811 7.067350 6.544763 7.832900 8.104111 4.571575 3.924535 5.034990 5.163729 6.160283 4.418201 3.819437 7.011071 4.813945 6.542958 3.594326 2.931022 3.564829 4.605654 8.190836 8.839056 8.083969 8.774380 3.491607 4.370428 1.102671 0.000000 1.369074 3.644890 3.646630 4.111721 6.363560 6.345403 7.712701 6.029142 7.694562 5.974875 8.307566 8.412414 8.385413 9.390719 5.593007 4.552412 5.902960 5.616061 6.944735 5.912546 5.283197 7.346708 6.670951 7.596879 5.580890 5.274229 5.324272 6.679311 8.473737 8.836350 8.346692 9.307749 2.488397 2.709517 2.485544 2.702755 0.000000 2.451018 4.164169 4.862328 5.012101 7.010793 7.388656 8.374017 6.474217 8.699181 7.159173 9.144083 8.934650 9.480828 10.218304 6.463570 5.390289 6.526073 6.249552 7.725974 6.253515 5.394544 8.245276 6.951011 8.366726 5.360932 5.059778 4.887367 6.426874 9.465255 9.876364 9.418330 10.219917 3.816881 4.141096 2.900020 2.532759 1.436585 0.000000 2.452680 4.864818 4.173626 5.018499 7.409899 6.997205 8.718926 7.215067 8.357895 6.425123 9.146251 9.508842 8.908545 10.219358 6.469629 5.404593 6.770994 6.347811 7.704504 7.015024 6.429103 7.889776 7.856131 8.428604 6.874790 6.649251 6.582511 7.972732 8.930236 9.141916 8.781022 9.859286 2.908517 2.547276 3.816071 4.134413 1.436410 2.441267 0.000000 3.512851 5.916547 4.867740 5.900295 8.334267 7.674119 9.605612 8.226025 9.018993 6.978900 9.917551 10.448822 9.462930 10.973849 7.301806 6.245271 7.593809 7.092978 8.441727 7.978797 7.425079 8.476099 8.863032 9.203633 7.952709 7.772884 7.642733 9.046007 9.437167 9.534535 9.273824 10.422430 3.640852 2.961429 4.930162 5.289803 2.594008 3.481354 1.157608 0.000000 3.509421 4.851070 5.910311 5.887750 7.681301 8.309086 9.030466 7.019620 9.582674 8.167715 9.911250 9.484770 10.418250 10.969384 7.289436 6.219480 7.191273 6.929187 8.473222 6.732178 5.740109 9.063817 7.365023 9.097089 5.448323 5.167597 4.815678 6.441975 10.333963 10.775045 10.340174 11.029155 4.929145 5.296379 3.627463 2.940827 2.594229 1.157675 3.482912 4.417838 0.000000 C16H15BN5O4(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 0 337.01329999999996 AuxInfo=1/0/N:11,7,9,5,6,38,39,33,35,37,1,4,41,40,3,2,15;25,29,17,20,19,23,24,21,22/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,13.1,14.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3N2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s4;;s17;s17;s17;s20;s19;s20;s19;s21;s25;s25;s25;s22;s29;s29;s29;s1s3;s33;s1s2;s35;s1;s37;s37;s39;s38;/rC:-2.8539,-.7127,-.1511;-.9044,.2606,-1.1931;-.7686,-1.8614,.2509;-.106,-.6751,-.3531;1.8145,-.23,-1.9455;1.9029,-2.1839,-.6745;3.0655,-.4859,-2.4841;1.232,.658,-2.1873;3.1534,-2.4957,-1.1748;1.3648,-2.8036,.0446;3.7489,-1.6302,-2.0922;3.4966,.2263,-3.1869;3.6534,-3.4054,-.8422;4.7407,-1.8475,-2.4932;1.2553,-1.0703,-1.0614;.2889,.0466,.6493;1.229,1.3755,1.4001;.588,1.4325,2.28;2.498,.6526,1.5347;.955,2.3125,.3023;-.2387,2.8923,.4844;2.6236,.1631,2.7797;1.6549,2.5198,-.66;3.3165,.4545,.668;-.7055,3.7023,-.5812;-.802,3.1004,-1.497;-1.6851,4.0822,-.2708;-.0163,4.5372,-.7731;3.7769,-.6185,3.027;3.7148,-.9365,4.0736;3.8048,-1.4977,2.3656;4.6933,-.0332,2.8618;-2.0358,-1.8262,.3706;-2.5762,-2.6534,.8598;-2.1671,.2493,-1.037;-2.8058,.9631,-1.5834;-4.188,-.5995,.1349;-4.9837,.4776,-.385;-4.8659,-1.5436,.979;-5.4065,-2.308,1.6598;-5.6154,1.3515,-.8063; 0.2999644 0.1334929 0.1229621 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= 461 461 461 461 461 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1216.88213882046 -1216.88213882 1 0.7919 1.205391188807e+03 -7.324686009723e+03 2.656719543868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572420160 LenY= 1572203470 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. 0.7919 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= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 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= 6.36D-14 1.00D-09 XBig12= 4.27D+02 1.04D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.36D-14 1.00D-09 XBig12= 5.18D+01 1.16D+00. 123 vectors produced by pass 2 Test12= 6.36D-14 1.00D-09 XBig12= 5.20D+00 4.57D-01. 123 vectors produced by pass 3 Test12= 6.36D-14 1.00D-09 XBig12= 1.56D-01 5.86D-02. 123 vectors produced by pass 4 Test12= 6.36D-14 1.00D-09 XBig12= 3.31D-03 8.30D-03. 123 vectors produced by pass 5 Test12= 6.36D-14 1.00D-09 XBig12= 4.78D-05 7.75D-04. 123 vectors produced by pass 6 Test12= 6.36D-14 1.00D-09 XBig12= 4.76D-07 5.02D-05. 97 vectors produced by pass 7 Test12= 6.36D-14 1.00D-09 XBig12= 4.04D-09 7.02D-06. 38 vectors produced by pass 8 Test12= 6.36D-14 1.00D-09 XBig12= 3.49D-11 6.33D-07. 4 vectors produced by pass 9 Test12= 6.36D-14 1.00D-09 XBig12= 2.87D-13 4.60D-08. 2 vectors produced by pass 10 Test12= 6.36D-14 1.00D-09 XBig12= 3.45D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1002 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.52 Bohr**3. 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chk=8_TS_2COOMe_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 12 14 14 11 12 12 12 1 12 1 12 1 1 1 14 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 1 12 1 12 12 12 14 14 12.0000000 14.0030740 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 2 2 3 0 0 0 1 0 1 0 1 1 1 2 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 0 0 0 2 2 3.6000000 4.5500000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8_TS_2COOMe_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1161 A 1016 A 1016 1581 1161 92 91 2245.7266886672 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 -0.0335504398 0.000000 2.415277 0.000000 2.414460 2.570275 0.000000 2.755559 1.489463 1.486970 0.000000 5.024664 2.863472 3.762744 2.534246 0.000000 5.006550 3.758376 2.845570 2.532879 2.332596 0.000000 6.366647 4.240814 4.906402 3.825663 1.385853 2.740350 0.000000 4.766524 2.389724 4.036643 2.632823 1.089138 3.288579 2.181341 0.000000 6.349366 4.905405 4.221006 3.822746 2.742230 1.382473 2.400231 3.829116 0.000000 4.712476 4.008785 2.341285 2.617626 3.284255 1.091204 3.828657 4.120860 2.186522 0.000000 6.943061 5.102586 5.094201 4.335511 2.392429 2.392478 1.389219 3.402811 1.394704 3.409769 0.000000 7.101145 4.831682 5.862451 4.671349 2.139732 3.828925 1.089437 2.512709 3.402218 4.916004 2.169890 0.000000 7.076262 5.859720 4.809687 4.671945 3.831701 2.141148 3.400698 4.917639 1.090063 2.527143 2.173202 4.325604 0.000000 8.028146 6.164548 6.154879 5.426343 3.388040 3.387310 2.158758 4.322236 2.162819 4.330274 1.091688 2.515864 2.516907 0.000000 4.223959 2.540231 2.538509 1.584607 1.341830 1.345078 2.375417 2.062770 2.376430 2.059042 2.755715 3.349944 3.354381 3.847374 0.000000 3.330829 2.205439 2.217543 1.296779 3.022740 3.054936 4.220337 3.051133 4.242170 3.106000 4.722143 5.003767 5.045900 5.769018 2.260063 0.000000 4.841166 3.538197 3.973444 3.010131 3.756774 4.174587 4.682339 3.658450 5.031837 4.395560 5.251630 5.244341 5.810556 6.154479 3.470094 1.792583 0.000000 4.728495 3.957598 4.099630 3.443359 4.703499 4.851403 5.702160 4.579445 5.826446 4.852344 6.203771 6.308855 6.523047 7.126489 4.227781 2.160840 1.090116 0.000000 5.774842 4.378409 4.317271 3.479571 3.654804 3.644219 4.215264 3.931370 4.205084 3.930701 4.464274 4.844793 4.842740 5.244447 3.354469 2.455860 1.466618 2.193587 0.000000 4.885217 3.147041 4.516081 3.237487 3.500829 4.697932 4.477664 3.002075 5.489433 5.139034 5.392987 4.794448 6.425441 6.281134 3.659708 2.387135 1.469135 2.195557 2.579718 0.000000 4.498851 3.191113 4.788873 3.666853 4.457488 5.630076 5.580539 3.780687 6.579530 5.933708 6.556888 5.876978 7.521315 7.491800 4.508225 2.898906 2.300770 2.457381 3.689025 1.339487 0.000000 6.273739 5.314039 4.690445 4.238841 4.810017 4.237818 5.321964 5.181901 4.794569 4.226960 5.311947 6.030407 5.187760 6.027262 4.260002 3.162761 2.306076 2.450466 1.343664 3.679913 4.572724 0.000000 5.571137 3.455164 5.088990 3.660932 3.039572 4.710215 3.788253 2.444929 5.259768 5.377674 4.863916 3.877740 6.255777 5.652943 3.634475 3.113968 2.394791 3.311248 3.002288 1.207876 2.243754 4.280629 0.000000 6.333043 4.617063 4.714375 3.745981 3.091066 3.280485 3.298882 3.541058 3.482251 3.848819 3.485849 3.865816 4.158473 4.161810 3.092660 3.055031 2.396241 3.316619 1.208464 3.027040 4.314684 2.241477 2.964784 0.000000 4.928778 3.501284 5.625877 4.424101 4.865601 6.438854 5.948260 3.949822 7.325115 6.855944 7.110470 6.043939 8.341849 8.007261 5.181912 3.983258 3.616830 3.874424 4.902963 2.338554 1.417497 5.907917 2.641175 5.318325 0.000000 4.534490 2.857876 5.260777 4.005936 4.259006 5.993083 5.366010 3.252619 6.860420 6.475279 6.591167 5.440093 7.912351 7.496422 4.670870 3.888723 3.936186 4.356562 5.106140 2.635374 2.070396 6.217113 2.659741 5.352609 1.100093 0.000000 4.936776 4.008078 6.036428 5.013210 5.800586 7.231911 6.952294 4.889568 8.215628 7.537632 8.091753 7.086706 9.213590 9.021712 5.984893 4.585743 4.313957 4.323715 5.702623 3.229565 2.019441 6.574926 3.707875 6.249617 1.095623 1.801986 0.000000 6.000020 4.387961 6.523518 5.229961 5.239492 6.990420 6.136477 4.313531 7.724607 7.514235 7.345260 6.062238 8.749645 8.145693 5.757068 4.720331 4.033640 4.396140 5.170840 2.655004 2.082403 6.222884 2.622178 5.463801 1.099469 1.790400 1.801134 0.000000 7.353729 6.363702 5.469310 5.148370 5.359835 4.434385 5.558388 5.940950 4.644175 4.414595 5.218277 6.277330 4.770047 5.736937 4.824757 4.273451 3.621410 3.864426 2.340616 4.896767 5.908974 1.414979 5.286386 2.632164 7.195791 7.433942 7.924999 7.443842 0.000000 7.813230 7.106899 5.964008 5.853447 6.351349 5.232913 6.605098 6.921364 5.503832 5.024159 6.204736 7.356229 5.501312 6.708587 5.695232 4.942623 4.321130 4.313501 3.232980 5.691725 6.570598 2.018450 6.212590 3.700221 7.919838 8.229822 8.556894 8.208145 1.095575 0.000000 7.161607 6.158940 5.051754 4.833497 4.914680 3.651088 5.008968 5.656430 3.735663 3.612016 4.460108 5.822155 3.735310 4.960502 4.292725 4.206240 3.977712 4.352156 2.649940 5.186216 6.257917 2.079651 5.469624 2.632771 7.487698 7.568711 8.259851 7.802105 1.100584 1.800043 0.000000 8.154764 6.918308 6.323886 5.812181 5.606817 4.991727 5.606509 6.160509 4.972895 5.166383 5.290007 6.171419 5.115943 5.654227 5.318606 4.929578 4.015302 4.397805 2.655416 5.101867 6.207737 2.080622 5.305958 2.635601 7.413151 7.682302 8.211841 7.502165 1.099814 1.800474 1.783360 0.000000 1.476951 2.842533 1.273349 2.360706 4.768393 4.090680 5.997472 4.836625 5.455662 3.553246 6.290170 6.890269 6.027614 7.356826 3.667880 2.998252 4.687187 4.598821 5.296707 5.106750 5.050497 5.609931 5.794094 5.825594 5.765410 5.411285 5.953491 6.773443 6.504085 6.897364 6.180681 7.396099 0.000000 2.205712 3.937034 2.065275 3.389144 5.746385 4.757808 6.907149 5.895103 6.082147 4.027194 7.054599 7.845148 6.501578 8.088805 4.569159 3.942442 5.568003 5.359357 6.093609 6.118818 6.029880 6.217407 6.853715 6.664783 6.780108 6.465910 6.887676 7.805329 7.014230 7.269990 6.657320 7.982401 1.102474 0.000000 1.477183 1.272367 2.840739 2.360187 4.112010 4.755739 5.478623 3.611694 5.988467 4.792142 6.296409 6.058039 6.875580 7.364445 3.668066 2.986090 4.329138 4.471359 5.342241 3.974687 3.608206 6.125830 4.461510 5.746256 3.777171 3.194334 3.938326 4.804295 7.252674 7.881754 7.091834 7.895987 2.511303 3.491549 0.000000 2.205016 2.064257 3.936059 3.389122 4.785601 5.735971 6.114198 4.094125 6.902295 5.850811 7.067350 6.544763 7.832900 8.104111 4.571575 3.924535 5.034990 5.163729 6.160283 4.418201 3.819437 7.011071 4.813945 6.542958 3.594326 2.931022 3.564829 4.605654 8.190836 8.839056 8.083969 8.774380 3.491607 4.370428 1.102671 0.000000 1.369074 3.644890 3.646630 4.111721 6.363560 6.345403 7.712701 6.029142 7.694562 5.974875 8.307566 8.412414 8.385413 9.390719 5.593007 4.552412 5.902960 5.616061 6.944735 5.912546 5.283197 7.346708 6.670951 7.596879 5.580890 5.274229 5.324272 6.679311 8.473737 8.836350 8.346692 9.307749 2.488397 2.709517 2.485544 2.702755 0.000000 2.451018 4.164169 4.862328 5.012101 7.010793 7.388656 8.374017 6.474217 8.699181 7.159173 9.144083 8.934650 9.480828 10.218304 6.463570 5.390289 6.526073 6.249552 7.725974 6.253515 5.394544 8.245276 6.951011 8.366726 5.360932 5.059778 4.887367 6.426874 9.465255 9.876364 9.418330 10.219917 3.816881 4.141096 2.900020 2.532759 1.436585 0.000000 2.452680 4.864818 4.173626 5.018499 7.409899 6.997205 8.718926 7.215067 8.357895 6.425123 9.146251 9.508842 8.908545 10.219358 6.469629 5.404593 6.770994 6.347811 7.704504 7.015024 6.429103 7.889776 7.856131 8.428604 6.874790 6.649251 6.582511 7.972732 8.930236 9.141916 8.781022 9.859286 2.908517 2.547276 3.816071 4.134413 1.436410 2.441267 0.000000 3.512851 5.916547 4.867740 5.900295 8.334267 7.674119 9.605612 8.226025 9.018993 6.978900 9.917551 10.448822 9.462930 10.973849 7.301806 6.245271 7.593809 7.092978 8.441727 7.978797 7.425079 8.476099 8.863032 9.203633 7.952709 7.772884 7.642733 9.046007 9.437167 9.534535 9.273824 10.422430 3.640852 2.961429 4.930162 5.289803 2.594008 3.481354 1.157608 0.000000 3.509421 4.851070 5.910311 5.887750 7.681301 8.309086 9.030466 7.019620 9.582674 8.167715 9.911250 9.484770 10.418250 10.969384 7.289436 6.219480 7.191273 6.929187 8.473222 6.732178 5.740109 9.063817 7.365023 9.097089 5.448323 5.167597 4.815678 6.441975 10.333963 10.775045 10.340174 11.029155 4.929145 5.296379 3.627463 2.940827 2.594229 1.157675 3.482912 4.417838 0.000000 C16H15BN5O4(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 0 337.01329999999996 AuxInfo=1/0/N:11,7,9,5,6,38,39,33,35,37,1,4,41,40,3,2,15;25,29,17,20,19,23,24,21,22/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.4,13.1,14.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:41nC3N2N2B4C3C3C3HC3HC3HHHNHC3HC3C3OOO1O1CHHHCHHHC3HC3HC3C2C2N1N1/rB:;;s2s3;;;s5;s5;s6;s6;s7s9;s7;s9;s11;s4s5s6;s4;;s17;s17;s17;s20;s19;s20;s19;s21;s25;s25;s25;s22;s29;s29;s29;s1s3;s33;s1s2;s35;s1;s37;s37;s39;s38;/rC:-2.8539,-.7127,-.1511;-.9044,.2606,-1.1931;-.7686,-1.8614,.2509;-.106,-.6751,-.3531;1.8145,-.23,-1.9455;1.9029,-2.1839,-.6745;3.0655,-.4859,-2.4841;1.232,.658,-2.1873;3.1534,-2.4957,-1.1748;1.3648,-2.8036,.0446;3.7489,-1.6302,-2.0922;3.4966,.2263,-3.1869;3.6534,-3.4054,-.8422;4.7407,-1.8475,-2.4932;1.2553,-1.0703,-1.0614;.2889,.0466,.6493;1.229,1.3755,1.4001;.588,1.4325,2.28;2.498,.6526,1.5347;.955,2.3125,.3023;-.2387,2.8923,.4844;2.6236,.1631,2.7797;1.6549,2.5198,-.66;3.3165,.4545,.668;-.7055,3.7023,-.5812;-.802,3.1004,-1.497;-1.6851,4.0822,-.2708;-.0163,4.5372,-.7731;3.7769,-.6185,3.027;3.7148,-.9365,4.0736;3.8048,-1.4977,2.3656;4.6933,-.0332,2.8618;-2.0358,-1.8262,.3706;-2.5762,-2.6534,.8598;-2.1671,.2493,-1.037;-2.8058,.9631,-1.5834;-4.188,-.5995,.1349;-4.9837,.4776,-.385;-4.8659,-1.5436,.979;-5.4065,-2.308,1.6598;-5.6154,1.3515,-.8063; 0.2999644 0.1334929 0.1229621 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= 1144 1144 1144 1144 1144 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1217.60143590112 -1217.75477416406 -0.153338262932 -1218.22755691851 -0.472782754455 -1218.22877175390 -0.001214835385 -1218.22882249582 -0.000050741921 -1218.22885149476 -0.000028998942 -1218.22885285831 -0.000001363547 -1218.22885327628 -0.000000417978 -1218.22885343428 -0.000000157995 -1218.22885354100 -0.000000106717 -1218.22885362745 -0.000000086458 -1218.22885368564 -0.000000058185 -1218.22885372349 -0.000000037849 -1218.22885374371 -0.000000020222 -1218.22885375406 -0.000000010355 -1218.22885375751 -0.000000003444 -1218.22885375791 -0.000000000398 -1218.22885375792 -0.000000000014 -1218.22885376 18 0.7895 1.212331736088e+03 -7.334019361834e+03 2.657765633761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570143488 LenY= 1568794406 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. 0.7895 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 C N N B C C C H C H C H H H N H C H C C O O O O C H H H C H H H C H C H C C C N N 13 14 14 11 13 13 13 1 13 1 13 1 1 1 14 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 1 13 1 13 13 13 14 14 -0.01309 -0.00626 -0.00209 0.04746 0.00154 0.00123 -0.00110 -0.00025 -0.00095 -0.00023 0.00095 0.00009 0.00008 -0.00018 -0.01178 0.00017 0.08001 -0.00997 -0.02984 -0.02960 -0.00405 -0.00103 0.00847 0.00953 -0.00108 0.00083 0.00001 0.00064 -0.00104 0.00001 0.00090 0.00083 0.00834 -0.00120 0.00772 -0.00116 0.01140 -0.01057 -0.01054 0.00308 0.00309 -14.71455 -2.02167 -0.67384 68.07636 1.73517 1.37853 -1.23423 -1.13790 -1.06479 -1.04492 1.06290 0.41704 0.34956 -0.78932 -3.80717 0.78019 89.94285 -44.55182 -33.54110 -33.28103 2.45527 0.62246 -5.13649 -5.77715 -1.21006 3.72570 0.05076 2.84915 -1.16987 0.05022 4.01375 3.73190 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-07-10T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1218.2288538 S2=0.789525 S2-1=0. S2A=0.750819 RMSD=6.099e-09 Dipole=3.2634359,-0.8843857,-0.6395948 Quadrupole=-14.3088328,5.123032,9.1858008,-13.9914864,1.8148569,5.3377185 PG=C01 [X(C16H15B1N5O4)] 0 -2.851048712 -0.7190591551 -0.1582974086 0 -0.9015799572 0.259778842 -1.1951245268 0 -0.7636151077 -1.8620723928 0.248837029 0 -0.1027690438 -0.6738788516 -0.3532909859 0 1.8206049555 -0.2232013687 -1.9407178101 0 1.9110995481 -2.1770810936 -0.6698247922 0 3.0736885726 -0.475573468 -2.4761400173 0 1.2362832474 0.6631808647 -2.1838552111 0 3.163692243 -2.4853562393 -1.1670260375 0 1.3728332174 -2.7984323918 0.0477524056 0 3.7591400581 -1.6180642317 -2.0826926503 0 3.5045364916 0.2378574333 -3.1777522694 0 3.6653846494 -3.3937460072 -0.8333039115 0 4.7525673581 -1.8326206462 -2.4812543837 0 1.2613933836 -1.0652017841 -1.0582076609 0 0.2876091109 0.0487709562 0.6502112957 0 1.2221473671 1.3800603505 1.403642836 0 0.5787404412 1.4351506413 2.2819049922 0 2.4927760831 0.6606729839 1.5413140377 0 0.9483513445 2.3165604879 0.3052985671 0 -0.2473782281 2.8930594561 0.4844753411 0 2.6165784906 0.1712941222 2.7865506515 0 1.6501748244 2.5258789906 -0.655219593 0 3.3140469367 0.4649314638 0.6766847596 0 -0.713619947 3.70186542 -0.5821779035 0 -0.8062226761 3.09992675 -1.4983102657 0 -1.6950880421 4.07907289 -0.2742417703 0 -0.0263143278 4.5387139713 -0.7722475633 0 3.7713908712 -0.6071600807 3.0367152317 0 3.7075188551 -0.9255442935 4.0830599385 0 3.8033674858 -1.4862062973 2.3752465557 0 4.686601374 -0.0193808522 2.8739390644 0 -2.0312303011 -1.8304131816 0.3653188308 0 -2.5705689639 -2.6590943911 0.8530185197 0 -2.1646514624 0.2450169882 -1.0423137204 0 -2.8038978408 0.9570928302 -1.5902148421 0 -4.1861463337 -0.6095957867 0.1243585798 0 -4.9834470953 0.4655039977 -0.3974147078 0 -4.8636396398 -1.5556631589 0.9665190355 0 -5.4038948135 -2.3216786005 1.6457847485 0 -5.6164974169 1.3376838329 -0.8202163889