Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 90 91 444 (5D, 7F) def2SVP 120 120 C1[X(C18H16BN4O3)] C1[X(C18H16BN4O3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 331.0286 0 2 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.1553,.6476,-.3034;-4.2721,.9901,-.6543;-.381,-.178,.3702;-2.7919,-.8003,-.2299;-2.134,1.6684,.0841;-.8178,1.3111,.4511;-1.4956,-1.2313,.1284;-2.5014,3.0175,.089;-1.564,3.9692,.4636;-.2869,3.5301,.8293;.0824,2.2561,.8264;-3.5198,3.2854,-.2013;-1.8057,5.033,.4814;.4719,4.257,1.1405;-2.1476,-3.4427,-.0399;-3.4513,-3.1003,-.4193;-3.7751,-1.7551,-.5109;-1.2001,-2.5541,.2238;-4.7738,-1.4141,-.7923;-1.8662,-4.4979,.0523;-4.1851,-3.88,-.6296;.446,-.1487,-1.7626;-.4826,.2778,-2.1474;.5296,-1.2388,-1.7573;1.5956,.5973,-1.7555;1.5843,1.6798,-1.8926;2.8725,-.0317,-1.4288;3.8804,.8641,-1.3713;3.0477,-1.213,-1.2118;5.1563,.3377,-1.0733;5.4741,-.3911,-1.8341;5.8478,1.1884,-1.0575;5.1577,-.1703,-.0965;.9192,-.6141,1.0994;2.574,-1.8388,1.9447;2.9149,-.5252,2.0844;3.1144,-2.7398,2.2146;3.8024,-.0671,2.5082;1.8782,.2057,1.5534;1.7204,1.2198,1.4615;1.3391,-1.8626,1.3469;.7434,-2.6411,1.0422; /usr/local/CompChem/Gaussian/g16/g16 Output=18_TS_COOMe_neutro.log chk=18_TS_COOMe_neutro.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 42 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R43 R44 R45 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 34 34 35 35 35 36 36 39 41 2 4 5 6 7 22 34 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 39 41 36 37 41 38 39 40 42 1.2197 1.4947 1.4951 1.554 1.5526 2.2877 1.5532 1.4123 1.399 1.4123 1.3983 1.358 1.3587 1.3874 1.0923 1.3992 1.091 1.3265 1.0959 1.4003 1.3255 1.096 1.3866 1.0911 1.0923 1.0919 1.0933 1.3704 1.0912 1.4605 1.3497 1.2138 1.412 1.1004 1.0964 1.101 1.3409 1.3402 1.3643 1.0847 1.3722 1.0849 1.3751 1.0304 1.0266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 25 28 27 28 28 28 31 31 32 3 3 39 36 36 37 35 35 38 34 34 36 34 34 35 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 27 27 28 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 39 39 39 41 41 41 4 5 5 7 22 34 22 34 34 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 32 33 33 39 41 41 37 41 41 38 39 39 36 40 40 35 42 42 120.5837 120.5536 118.8538 117.1558 97.926 118.6828 97.0654 118.9207 97.9734 122.0931 118.7139 119.1888 122.0893 118.6926 119.217 119.3994 119.6569 120.9005 119.435 119.5628 120.9706 119.0273 118.7352 122.2374 118.1647 121.5747 120.2598 123.7117 119.8707 116.4175 118.9699 123.7477 119.8179 116.4344 118.1924 120.2394 121.5674 118.9987 118.7658 122.2353 118.8923 91.5003 90.5931 107.7806 117.1418 120.1679 118.5945 122.0539 120.0088 117.6701 112.1218 125.8265 122.0463 115.8689 111.2245 106.4818 111.121 109.9789 107.9032 110.1442 125.8717 127.6277 106.437 130.5266 106.6277 122.8431 130.6126 106.4916 122.8947 110.1797 117.5115 132.3048 110.258 118.0231 131.6604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 5 5 2 2 4 4 7 7 22 22 34 34 6 6 22 22 34 34 6 6 6 7 7 7 34 34 34 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 22 26 26 25 29 27 27 27 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 27 27 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 27 27 28 28 30 30 30 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 39 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 39 41 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 29 28 29 30 30 31 32 33 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 40 177.8065 -2.9468 -3.2664 175.9804 -177.7755 2.6065 3.297 -176.3209 -10.6082 171.7606 91.5722 -86.059 -164.7885 17.5804 10.6412 -171.3847 -92.0526 85.9214 164.758 -17.2679 -52.7982 -169.9691 69.6356 65.9915 -51.1794 -171.5747 -173.3835 69.4456 -50.9497 -15.8974 167.4027 -169.6182 13.682 87.7146 -88.9852 -3.8812 178.174 176.8755 -1.0693 -178.7659 1.0507 0.5031 -179.6803 3.8165 -178.5826 -176.5676 1.0334 179.1998 -0.6907 -0.4293 179.6801 176.8112 -0.7836 -177.2143 0.7279 -0.3685 179.9428 179.518 -0.1707 0.6492 -179.336 -179.6579 0.3569 -0.0651 179.9206 -0.7206 179.5812 179.2849 -0.4132 0.1766 -179.8287 0.3438 -179.4661 -179.9622 0.2278 -87.4468 86.4767 15.1571 -170.9195 171.7645 -14.312 -175.377 3.7866 -1.1913 177.9723 -179.3973 1.4027 60.6306 -179.5579 -59.6045 -176.9287 3.7081 0.3467 -179.0164 176.4966 -1.045 -0.7157 -178.2573 -0.7549 178.8448 179.8324 -0.5679 0.8108 177.9057 -178.6578 -1.563 0.1462 179.3825 179.7844 -0.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 470 A 444 A 762 470 2292.3101087080 42 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 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02325 0.00253 0.00292 0.00673 0.00788 0.00889 0.00940 0.01196 0.01239 0.01304 0.01332 0.01415 0.01627 0.01764 0.01812 0.01902 0.02038 0.02077 0.02175 0.02260 0.02349 0.02423 0.02537 0.02682 0.02770 0.02893 0.02991 0.02997 0.03074 0.03827 0.03981 0.03992 0.04363 0.04600 0.04937 0.05300 0.05740 0.05766 0.06339 0.06885 0.07427 0.08223 0.08480 0.08615 0.09561 0.10405 0.10569 0.10753 0.10846 0.11144 0.11272 0.11536 0.11691 0.12075 0.13016 0.13225 0.13254 0.13938 0.17838 0.18853 0.18932 0.18997 0.19058 0.19904 0.20998 0.21444 0.21545 0.21563 0.22102 0.23082 0.23764 0.24193 0.24623 0.25407 0.26099 0.26648 0.27171 0.28160 0.29811 0.31573 0.32374 0.34205 0.34348 0.34592 0.35340 0.35358 0.35488 0.36221 0.36261 0.36562 0.36731 0.36761 0.36851 0.36859 0.37037 0.38468 0.38548 0.38653 0.39692 0.40086 0.40564 0.40761 0.42777 0.44484 0.45018 0.45898 0.46137 0.46955 0.47093 0.47781 0.48847 0.50263 0.51462 0.51599 0.52237 0.57241 0.57339 0.59855 0.84685 0.87608 1.134164169e-08 0.00000000e+00 Linear search 1 2 0.00011174 0.00000001 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 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.30451 2.82486 2.82564 2.93848 2.93595 4.30126 2.93641 2.66845 2.64358 2.66842 2.64223 2.56579 2.56712 2.62187 2.06415 2.64376 2.06177 2.50696 2.07096 2.64585 2.50518 2.07105 2.62047 2.06182 2.06408 2.06362 2.06626 2.59339 2.06205 2.75842 2.55110 2.29416 2.66809 2.07952 2.07199 2.08066 2.53358 2.53232 2.57808 2.04981 2.59322 2.05024 2.59864 1.94699 1.93996 2.10452 2.10397 2.07453 2.04328 1.71337 2.06957 1.69746 2.07348 1.71420 2.13088 2.07183 2.08039 2.13077 2.07151 2.08088 2.08414 2.08819 2.11010 2.08466 2.08670 2.11125 2.07733 2.07243 2.13342 2.06229 2.12189 2.09900 2.15912 2.09224 2.03183 2.07648 2.15975 2.09134 2.03210 2.06274 2.09867 2.12175 2.07687 2.07295 2.13336 2.07518 1.60342 1.58864 1.88084 2.04302 2.09519 2.06800 2.12976 2.09491 2.05368 1.95716 2.19616 2.12978 2.02219 1.94144 1.85850 1.93958 1.91925 1.88313 1.92235 2.19706 2.22728 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0.00002 -0.00001 -0.00001 0.00014 0.00022 -0.00013 -0.00005 0.00000 0.00008 0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00006 0.00010 -0.00005 -0.00002 0.00010 0.00013 0.00009 0.00009 0.00012 0.00012 0.00002 0.00001 0.00002 0.00002 0.00002 0.00006 0.00002 -0.00001 -0.00005 -0.00005 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00005 2.30452 2.82486 2.82564 2.93846 2.93593 4.30177 2.93641 2.66845 2.64358 2.66843 2.64224 2.56580 2.56713 2.62188 2.06415 2.64378 2.06177 2.50695 2.07096 2.64586 2.50518 2.07105 2.62047 2.06182 2.06408 2.06363 2.06626 2.59338 2.06205 2.75845 2.55110 2.29415 2.66809 2.07952 2.07199 2.08066 2.53359 2.53233 2.57808 2.04981 2.59322 2.05024 2.59865 1.94699 1.93996 2.10452 2.10397 2.07453 2.04331 1.71330 2.06961 1.69740 2.07352 1.71408 2.13089 2.07183 2.08039 2.13077 2.07152 2.08088 2.08413 2.08818 2.11011 2.08464 2.08671 2.11126 2.07733 2.07242 2.13343 2.06229 2.12189 2.09900 2.15912 2.09223 2.03183 2.07648 2.15975 2.09134 2.03210 2.06274 2.09867 2.12176 2.07687 2.07295 2.13336 2.07518 1.60333 1.58861 1.88084 2.04306 2.09520 2.06801 2.12976 2.09492 2.05367 1.95714 2.19616 2.12979 2.02219 1.94143 1.85850 1.93958 1.91925 1.88313 1.92236 2.19710 2.22725 1.85770 2.27812 1.86088 2.14414 2.27967 1.85857 2.14492 1.92305 2.05114 2.30893 1.92448 2.05977 2.29794 3.10181 -0.05339 -0.05935 3.06864 -3.10113 0.04736 0.06003 -3.07467 -0.19075 2.99254 1.59837 -1.50153 -2.86915 0.31414 0.19145 -2.98621 -1.60715 1.49837 2.86878 -0.30888 -0.92407 -2.96813 1.21297 1.14939 -0.89468 -2.99676 -3.02887 1.21025 -0.89183 -0.28408 2.91602 -2.95440 0.24571 1.53114 -1.55195 -0.06968 3.10850 3.08558 -0.01943 -3.11927 0.01895 0.00912 -3.13585 0.06829 -3.11553 -3.08024 0.01912 3.12688 -0.01266 -0.00802 3.13563 3.08473 -0.01453 -3.09171 0.01325 -0.00666 3.14059 3.13281 -0.00313 0.01181 -3.12950 -3.13536 0.00652 -0.00107 3.14025 -0.01308 3.13412 3.12858 -0.00740 0.00318 -3.13849 0.00626 -3.13183 -3.14101 0.00407 -1.52450 1.50917 0.27300 -2.97651 2.99149 -0.25802 -3.06110 0.06622 -0.02280 3.10452 -3.13159 0.02365 1.06127 -3.13097 -1.03730 -3.08701 0.06598 0.00627 -3.12393 3.07938 -0.01977 -0.01280 -3.11195 -0.01300 3.12137 3.13876 -0.01005 0.01443 3.10587 -3.11796 -0.02652 0.00251 3.13044 3.13757 -0.01768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.000539 0.000112 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.447173e-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 R43 R44 R45 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 34 34 35 35 35 36 36 39 41 2 4 5 6 7 22 34 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 39 41 36 37 41 38 39 40 42 1.2195 1.4949 1.4953 1.555 1.5536 2.2761 1.5539 1.4121 1.3989 1.4121 1.3982 1.3578 1.3585 1.3874 1.0923 1.399 1.091 1.3266 1.0959 1.4001 1.3257 1.096 1.3867 1.0911 1.0923 1.092 1.0934 1.3724 1.0912 1.4597 1.35 1.214 1.4119 1.1004 1.0964 1.101 1.3407 1.34 1.3643 1.0847 1.3723 1.0849 1.3751 1.0303 1.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 25 28 27 28 28 28 31 31 32 3 3 39 36 36 37 35 35 38 34 34 36 34 34 35 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 27 27 28 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 39 39 39 41 41 41 4 5 5 7 22 34 22 34 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 5 5 2 2 4 4 7 7 22 22 34 34 6 6 22 22 34 34 6 6 6 7 7 7 34 34 34 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 22 26 26 25 29 27 27 27 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 27 27 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 27 27 28 28 30 30 30 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 39 41 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 29 28 29 30 30 31 32 33 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 177.7197 -3.0605 -3.4022 175.8176 -177.6808 2.715 3.4408 -176.1634 -10.9341 171.4552 91.5807 -86.03 -164.3794 18.0098 10.9742 -171.0919 -92.0845 85.8495 164.3582 -17.7079 -52.9466 -170.0606 69.4988 65.8537 -51.2603 -171.7009 -173.543 69.343 -51.0975 -16.2848 167.0631 -169.267 14.0808 87.7276 -88.9246 -3.9943 178.1016 176.7896 -1.1145 -178.7199 1.0865 0.5229 -179.6707 3.9145 -178.5055 -176.4833 1.0966 179.1562 -0.7258 -0.4595 179.6585 176.7409 -0.8335 -177.141 0.7607 -0.3818 179.9426 179.4959 -0.1797 0.6771 -179.3066 -179.6429 0.3735 -0.0611 179.9231 -0.7502 179.5716 179.2535 -0.4246 0.1817 -179.8219 0.3596 -179.4398 -179.9667 0.2339 -87.3509 86.4638 15.6449 -170.5404 171.3939 -14.7913 -175.3932 3.7887 -1.3131 177.8687 -179.428 1.3544 60.8049 -179.3926 -59.4343 -176.876 3.7791 0.3595 -178.9854 176.4384 -1.1291 -0.7339 -178.3015 -0.7452 178.8412 179.8375 -0.5761 0.8275 177.9527 -178.6452 -1.52 0.1436 179.3582 179.7696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0369929939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 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0.3028235 0.1812427 0.1388982 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= 467 467 467 467 467 MxSgAt= 42 MxSgA2= 42. 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= 467 467 467 467 467 MxSgAt= 42 MxSgA2= 42. 1 0.7876 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12699 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 3.05D-01 1.16D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 1.63D-01 5.81D-02. 123 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 3.12D-03 1.15D-02. 123 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 1.09D-04 2.37D-03. 123 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 2.02D-06 1.74D-04. 123 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 2.26D-08 1.77D-05. 123 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 2.29D-10 1.69D-06. 97 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 2.06D-12 1.10D-07. 32 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 2.29D-14 1.18D-08. 1 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 1.20D-15 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 991 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 349.251 3.278 327.952 29.208 -0.701 188.268 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 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01183 0.03207 0.05581 0.01341 0.01130 -0.02785 -0.02774 -0.01085 0.01260 -0.01140 0.01671 0.00051 -0.00100 0.00054 -0.01252 0.01416 -0.01207 0.01704 0.00058 0.00059 -0.00112 -0.04914 0.00485 0.00524 0.06131 -0.00524 -0.02030 0.00537 0.02454 -0.00122 0.00077 -0.00000 0.00070 -0.02743 -0.00288 0.00118 -0.00006 -0.00032 0.01067 -0.00058 0.01693 -0.00090 -13.30070 -19.44146 80.04858 15.08085 12.70760 -31.31339 -31.18691 -12.19612 14.16932 -12.81425 5.40024 2.26515 -4.45119 2.39373 -14.07906 15.92024 -13.56494 5.50561 2.59462 2.61741 -5.02850 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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 42 6 8 5 6 6 6 6 6 6 6 7 1 1 1 6 6 6 7 1 1 1 6 1 1 6 1 6 8 8 6 1 1 1 6 6 6 1 1 7 1 7 1 0.000005903 -0.000001346 0.000010383 -0.000007142 0.000004777 -0.000004961 -0.000332039 -0.000013113 0.000969146 -0.000002007 0.000005617 -0.000019889 -0.000008897 -0.000006742 0.000011220 0.000006011 -0.000014825 -0.000029979 0.000020457 0.000001262 0.000027377 -0.000000463 -0.000005255 -0.000009504 0.000005992 0.000005941 0.000006307 -0.000004940 0.000000412 -0.000005159 0.000002409 0.000002350 0.000020544 0.000000656 -0.000000579 -0.000001438 0.000000543 0.000000928 -0.000001684 0.000000119 0.000003017 -0.000002578 -0.000020906 -0.000001386 -0.000001803 0.000013598 -0.000011069 -0.000001457 0.000005673 0.000003442 0.000001764 0.000004325 -0.000008871 -0.000002033 0.000002011 -0.000002580 0.000002713 0.000001164 -0.000000001 0.000000354 -0.000000542 -0.000001633 0.000002116 0.000327051 -0.000012991 -0.000945977 0.000006052 0.000003232 -0.000001646 0.000009589 0.000000049 -0.000023105 0.000042711 0.000006393 0.000002572 0.000001036 -0.000006554 0.000005019 -0.000046706 0.000023911 0.000055556 0.000003729 0.000017028 -0.000043304 0.000002701 -0.000023872 -0.000012649 -0.000004875 -0.000009290 0.000009963 0.000010503 0.000007228 0.000001295 0.000003812 0.000002515 0.000000371 -0.000003282 -0.000002593 -0.000001447 -0.000046961 0.000044205 -0.000016361 0.000027866 -0.000021855 -0.000008389 0.000000779 -0.000021004 0.000032800 0.000013199 0.000000787 0.000000131 0.000001943 -0.000000011 0.000004839 -0.000038584 0.000010328 -0.000036838 0.000005590 -0.000038034 -0.000005834 -0.000011729 0.000043032 0.000010314 0.000003650 0.000017150 0.000001249 0.000969146 0.000128567 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) open 1 1 1 -1163.87916685634 -1163.87925371372 -0.000086857380 -1163.87926477490 -0.000011061180 -1163.87926724846 -0.000002473567 -1163.87926907369 -0.000001825226 -1163.87926970482 -0.000000631132 -1163.87927027335 -0.000000568532 -1163.87927034755 -0.000000074194 -1163.87927037207 -0.000000024526 -1163.87927038143 -0.000000009358 -1163.87927038526 -0.000000003824 -1163.87927038638 -0.000000001126 -1163.87927038663 -0.000000000249 -1163.87927038676 -0.000000000126 -1163.87927038683 -0.000000000074 -1163.87927038684 -0.000000000011 -1163.87927039 16 0.7874 1.152290636274e+03 -7.292947614175e+03 2.684315097148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410658 LenY= 1572189288 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. 0.7874 (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 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01154 0.03107 0.05644 0.01315 0.01100 -0.02753 -0.02733 -0.01055 0.01226 -0.01112 0.01643 0.00049 -0.00097 0.00052 -0.01229 0.01386 -0.01180 0.01672 0.00057 0.00057 -0.00110 -0.05086 0.00496 0.00535 0.06327 -0.00541 -0.02097 0.00553 0.02551 -0.00127 0.00080 -0.00000 0.00072 -0.02710 -0.00287 0.00120 -0.00005 -0.00031 0.01033 -0.00056 0.01659 -0.00089 -12.97530 -18.83206 80.96117 14.78588 12.36185 -30.95182 -30.72863 -11.85813 13.78137 -12.49855 5.30963 2.20200 -4.32756 2.33555 -13.81496 15.58114 -13.26222 5.40205 2.54296 2.56999 -4.92062 -57.17485 22.18371 23.91971 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0.59993 0.62033 0.62351 0.62554 0.62897 0.63397 0.65174 0.65497 0.66074 0.67184 0.67957 0.68257 0.69157 0.70740 0.71304 0.71524 0.71735 0.72461 0.72846 0.73087 0.73534 0.73576 0.73805 0.74698 0.74985 0.75652 0.76073 0.76398 0.77001 0.77452 0.78276 0.79113 0.79535 0.79752 0.79949 0.80928 0.81062 0.81984 0.82439 0.82605 0.83007 0.83660 0.85157 0.85681 0.85957 0.86810 0.87243 0.87852 0.89074 0.89178 0.90725 0.91652 0.92169 0.94341 0.95083 0.96787 0.97498 0.99328 1.00236 1.01005 1.01715 1.02930 1.04125 1.04735 1.05381 1.06401 1.07519 1.09732 1.11924 1.13366 1.14086 1.15672 1.16400 1.18371 1.19025 1.19140 1.19532 1.20902 1.22546 1.22594 1.23534 1.25546 1.27089 1.27911 1.28647 1.29785 1.30177 1.31036 1.31683 1.32145 1.32979 1.33674 1.34078 1.34467 1.35130 1.36003 1.36736 1.37376 1.38065 1.38887 1.39054 1.39898 1.40812 1.41893 1.43104 1.45125 1.46149 1.46553 1.48280 1.49051 1.50662 1.52466 1.55612 1.56776 1.57458 1.58495 1.59042 1.60185 1.61223 1.64047 1.64259 1.66542 1.67617 1.68935 1.69553 1.71879 1.72961 1.76473 1.77448 1.77789 1.79177 1.79840 1.80042 1.80539 1.81647 1.81707 1.81949 1.82645 1.84005 1.84624 1.85078 1.85348 1.85753 1.85866 1.86688 1.86892 1.87994 1.88255 1.88537 1.90128 1.91513 1.92227 1.93418 1.94397 1.94848 1.95680 1.96009 1.97938 1.98893 1.99408 2.00540 2.01094 2.01660 2.02271 2.02621 2.03028 2.03513 2.03629 2.04156 2.05128 2.06701 2.08185 2.09333 2.09830 2.12371 2.12984 2.13838 2.14412 2.14743 2.15995 2.16685 2.18938 2.20497 2.21335 2.22489 2.23638 2.24320 2.26092 2.26544 2.28476 2.28843 2.32225 2.33729 2.34752 2.35093 2.35448 2.36551 2.37540 2.38504 2.39039 2.40557 2.42085 2.43854 2.44910 2.46198 2.46975 2.47315 2.48425 2.48982 2.50293 2.51011 2.51415 2.52525 2.53855 2.54223 2.57564 2.58625 2.60148 2.60872 2.64736 2.65951 2.68287 2.68594 2.69093 2.69490 2.74584 2.75032 2.75428 2.76005 2.79251 2.79754 2.80318 2.81885 2.81975 2.82315 2.82492 2.83230 2.84253 2.86372 2.86416 2.89729 2.89917 2.90549 2.90978 2.92527 2.94467 2.95019 2.98205 2.99318 3.00760 3.02736 3.05049 3.06610 3.07157 3.09187 3.11517 3.11592 3.15417 3.16864 3.19107 3.20172 3.21035 3.22665 3.24629 3.27032 3.32479 3.37121 3.38947 3.48225 3.48530 3.48975 3.55737 3.62496 3.66994 3.73267 3.75817 3.76157 3.76286 3.79259 2-A. 1.49041183e+00 -2.51806495e-01 1.30651940e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7882 -0.6400 3.3208 5.0782 -142.8691 -129.3895 -148.1798 7.1783 9.7990 -1.6632 -2.7230 10.7566 -8.0337 7.1783 9.7990 -1.6632 168.7184 1.0492 -1.1576 -18.3149 -31.1162 31.5337 31.0690 -4.0888 19.5492 -18.4350 -5838.7344 -2986.3247 -1235.6451 200.9898 5.3677 -21.1689 -1.2527 17.3039 -13.3985 -1483.8603 -1182.1897 -787.4523 8.6478 64.7151 -16.1539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1163.8792704 0.787442 0. 0.750901 6.692E-9 4.94E-6 -2.0385436,8.0086406,-5.9700971,5.3317549,7.2809882,-1.2426263 C01 [X(C18H16B1N4O3)] 1.4907469 -0.2483673 1.3067954 0.000000565 -0.000002967 -0.000000581 -0.000000247 0.000000140 -0.000000522 0.000004944 -0.000000259 -0.000017841 0.000002703 -0.000000766 0.000000529 -0.000002417 -0.000001047 -0.000001306 -0.000000038 0.000008827 0.000001710 -0.000006148 -0.000003857 0.000001509 -0.000002469 0.000001538 -0.000000964 -0.000000744 0.000002027 -0.000000618 0.000003844 -0.000005927 0.000000291 -0.000003310 0.000002634 -0.000001632 -0.000001218 -0.000002123 -0.000001452 -0.000000898 -0.000000254 -0.000001212 -0.000000785 0.000000284 -0.000000803 -0.000000320 -0.000000122 0.000000375 0.000000909 -0.000001199 0.000000414 0.000000057 -0.000001724 -0.000000074 -0.000000614 -0.000000005 0.000000467 0.000000433 -0.000000296 -0.000000115 0.000000783 -0.000000581 0.000000669 0.000000840 -0.000000893 0.000000605 -0.000030781 -0.000015482 0.000022582 0.000000257 0.000001239 -0.000004860 0.000002706 -0.000002094 -0.000002775 0.000021013 0.000012536 -0.000001836 0.000000257 0.000000485 -0.000000412 0.000003691 -0.000002342 -0.000000419 0.000001056 0.000001381 0.000000582 0.000000429 0.000002004 -0.000002300 -0.000000234 0.000001009 0.000000594 -0.000000020 0.000000268 0.000000300 0.000000002 0.000000905 0.000000264 0.000000209 0.000000841 -0.000000021 0.000002210 -0.000000243 0.000006080 0.000001195 -0.000000404 0.000000723 0.000000856 -0.000000456 0.000000590 0.000000201 0.000000992 0.000000782 -0.000000153 0.000001242 0.000000081 0.000003486 -0.000000068 0.000001447 -0.000001429 0.000002345 0.000000158 -0.000002311 0.000001160 -0.000001448 0.000001491 0.000001253 0.000000439 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.1539,.6479,-.3048;-4.2706,.9909,-.6548;-.3772,-.1788,.3602;-2.7914,-.8004,-.2309;-2.1318,1.6684,.0822;-.8152,1.3107,.4462;-1.4947,-1.232,.1245;-2.4996,3.0174,.0899;-1.5618,3.9686,.4649;-.2844,3.529,.8284;.0851,2.2549,.8225;-3.5184,3.2857,-.1985;-1.8036,5.0324,.4849;.4747,4.2553,1.1404;-2.1496,-3.4429,-.0381;-3.4536,-3.1,-.4152;-3.7762,-1.7545,-.5081;-1.2004,-2.5546,.2217;-4.7753,-1.413,-.7876;-1.869,-4.4982,.0556;-4.1886,-3.8792,-.6225;.4452,-.1521,-1.762;-.4815,.2722,-2.1539;.5325,-1.2421,-1.7628;1.5952,.5966,-1.756;1.5818,1.6791,-1.8933;2.8726,-.0292,-1.4283;3.8794,.8685,-1.3725;3.05,-1.21,-1.2091;5.1558,.3446,-1.0729;5.4764,-.3833,-1.8333;5.8457,1.1967,-1.0559;5.1569,-.1637,-.0962;.9201,-.6157,1.0956;2.5706,-1.8416,1.9476;2.9126,-.5283,2.0871;3.1089,-2.7429,2.2202;3.7993,-.0708,2.5132;1.8785,.2033,1.552;1.7222,1.2175,1.4588;1.3375,-1.8642,1.3459;.7414,-2.6422,1.0405; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 120 C1[X(C18H16BN4O3)] 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 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.1539,.6479,-.3048;-4.2706,.9909,-.6548;-.3772,-.1788,.3602;-2.7914,-.8004,-.2309;-2.1318,1.6684,.0822;-.8152,1.3107,.4462;-1.4947,-1.232,.1245;-2.4996,3.0174,.0899;-1.5618,3.9686,.4649;-.2844,3.529,.8284;.0851,2.2549,.8225;-3.5184,3.2857,-.1985;-1.8036,5.0324,.4849;.4747,4.2553,1.1404;-2.1496,-3.4429,-.0381;-3.4536,-3.1,-.4152;-3.7762,-1.7545,-.5081;-1.2004,-2.5546,.2217;-4.7753,-1.413,-.7876;-1.869,-4.4982,.0556;-4.1886,-3.8792,-.6225;.4452,-.1521,-1.762;-.4815,.2722,-2.1539;.5325,-1.2421,-1.7628;1.5952,.5966,-1.756;1.5818,1.6791,-1.8933;2.8726,-.0291,-1.4283;3.8794,.8685,-1.3725;3.05,-1.21,-1.2091;5.1558,.3446,-1.0729;5.4764,-.3833,-1.8333;5.8457,1.1967,-1.0559;5.1569,-.1637,-.0962;.9201,-.6157,1.0956;2.5706,-1.8416,1.9476;2.9126,-.5283,2.0871;3.1089,-2.7429,2.2202;3.7993,-.0708,2.5132;1.8785,.2033,1.552;1.7222,1.2175,1.4588;1.3375,-1.8642,1.3459;.7414,-2.6422,1.0405; 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 42 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_TS_COOMe_neutro.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 R43 R44 R45 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 34 34 35 35 35 36 36 39 41 2 4 5 6 7 22 34 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 39 41 36 37 41 38 39 40 42 1.2195 1.4949 1.4953 1.555 1.5536 2.2761 1.5539 1.4121 1.3989 1.4121 1.3982 1.3578 1.3585 1.3874 1.0923 1.399 1.091 1.3266 1.0959 1.4001 1.3257 1.096 1.3867 1.0911 1.0923 1.092 1.0934 1.3724 1.0912 1.4597 1.35 1.214 1.4119 1.1004 1.0964 1.101 1.3407 1.34 1.3643 1.0847 1.3723 1.0849 1.3751 1.0303 1.0266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 25 28 27 28 28 28 31 31 32 3 3 39 36 36 37 35 35 38 34 34 36 34 34 35 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 27 27 28 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 39 39 39 41 41 41 4 5 5 7 22 34 22 34 34 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 32 33 33 39 41 41 37 41 41 38 39 39 36 40 40 35 42 42 120.5799 120.5487 118.8618 117.0714 98.1687 118.5773 97.2575 118.8014 98.2164 122.0905 118.7073 119.1977 122.0843 118.6888 119.2258 119.4122 119.6443 120.8996 119.442 119.5591 120.966 119.0224 118.7418 122.2358 118.1603 121.5752 120.2638 123.7085 119.8763 116.4152 118.9736 123.7446 119.8249 116.4305 118.1865 120.2452 121.5675 118.9959 118.7715 122.2322 118.8989 91.8694 91.0226 107.7639 117.0563 120.0458 118.4874 122.0265 120.0294 117.6673 112.1369 125.8305 122.0274 115.8627 111.2361 106.4843 111.13 109.9648 107.8954 110.1427 125.8825 127.6138 106.4383 130.5266 106.6206 122.8502 130.6156 106.488 122.8951 110.1826 117.5216 132.2917 110.2642 118.0162 131.6623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 5 5 2 2 4 4 7 7 22 22 34 34 6 6 22 22 34 34 6 6 6 7 7 7 34 34 34 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 22 26 26 25 29 27 27 27 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 27 27 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 27 27 28 28 30 30 30 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 39 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 39 41 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 29 28 29 30 30 31 32 33 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 40 177.7197 -3.0605 -3.4022 175.8176 -177.6808 2.715 3.4408 -176.1634 -10.9341 171.4552 91.5807 -86.03 -164.3794 18.0098 10.9742 -171.0919 -92.0845 85.8495 164.3582 -17.7079 -52.9466 -170.0606 69.4988 65.8537 -51.2603 -171.7009 -173.543 69.343 -51.0975 -16.2848 167.0631 -169.267 14.0808 87.7276 -88.9246 -3.9943 178.1016 176.7896 -1.1145 -178.7199 1.0865 0.5229 -179.6707 3.9145 -178.5055 -176.4833 1.0966 179.1562 -0.7258 -0.4595 179.6585 176.7409 -0.8335 -177.141 0.7607 -0.3818 179.9426 179.4959 -0.1797 0.6771 -179.3066 -179.6429 0.3735 -0.0611 179.9231 -0.7502 179.5716 179.2535 -0.4246 0.1817 -179.8219 0.3596 -179.4398 -179.9667 0.2339 -87.3509 86.4638 15.6449 -170.5404 171.3939 -14.7913 -175.3932 3.7887 -1.3131 177.8687 -179.428 1.3544 60.8049 -179.3926 -59.4343 -176.876 3.7791 0.3595 -178.9854 176.4384 -1.1291 -0.7339 -178.3015 -0.7452 178.8412 179.8375 -0.5761 0.8275 177.9527 -178.6452 -1.52 0.1436 179.3582 179.7696 -1.0158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02368 0.00248 0.00289 0.00670 0.00785 0.00886 0.00938 0.01209 0.01233 0.01303 0.01320 0.01429 0.01625 0.01765 0.01812 0.01904 0.02037 0.02077 0.02165 0.02250 0.02342 0.02413 0.02535 0.02678 0.02771 0.02894 0.02990 0.03000 0.03109 0.03839 0.03981 0.03994 0.04365 0.04603 0.04940 0.05305 0.05741 0.05781 0.06324 0.06923 0.07461 0.08221 0.08480 0.08668 0.09571 0.10405 0.10550 0.10743 0.10852 0.11138 0.11279 0.11541 0.11685 0.12085 0.13017 0.13219 0.13253 0.13954 0.17796 0.18842 0.18933 0.18992 0.19064 0.19917 0.20993 0.21432 0.21546 0.21560 0.22099 0.23071 0.23741 0.24215 0.24623 0.25411 0.26101 0.26640 0.27177 0.28153 0.29793 0.31657 0.32933 0.34191 0.34338 0.34623 0.35343 0.35356 0.35492 0.36222 0.36234 0.36527 0.36733 0.36761 0.36847 0.36864 0.37046 0.38467 0.38549 0.38652 0.39730 0.40072 0.40573 0.40782 0.42787 0.44493 0.45018 0.45910 0.46132 0.46978 0.47148 0.47776 0.48782 0.50280 0.51278 0.51608 0.52073 0.57200 0.57329 0.59898 0.84806 0.87466 R6 D78 D79 D81 D80 1 -0.81175 0.17642 0.16757 -0.16270 -0.15384 A43 D20 D14 A42 D13 Angle between quadratic step and forces= 98.85 degrees. 1 2 0.00010862 0.00000001 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 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.30451 2.82486 2.82564 2.93848 2.93595 4.30126 2.93641 2.66845 2.64358 2.66842 2.64223 2.56579 2.56712 2.62187 2.06415 2.64376 2.06177 2.50696 2.07096 2.64585 2.50518 2.07105 2.62047 2.06182 2.06408 2.06362 2.06626 2.59339 2.06205 2.75842 2.55110 2.29416 2.66809 2.07952 2.07199 2.08066 2.53358 2.53232 2.57808 2.04981 2.59322 2.05024 2.59864 1.94699 1.93996 2.10452 2.10397 2.07453 2.04328 1.71337 2.06957 1.69746 2.07348 1.71420 2.13088 2.07183 2.08039 2.13077 2.07151 2.08088 2.08414 2.08819 2.11010 2.08466 2.08670 2.11125 2.07733 2.07243 2.13342 2.06229 2.12189 2.09900 2.15912 2.09224 2.03183 2.07648 2.15975 2.09134 2.03210 2.06274 2.09867 2.12175 2.07687 2.07295 2.13336 2.07518 1.60342 1.58864 1.88084 2.04302 2.09519 2.06800 2.12976 2.09491 2.05368 1.95716 2.19616 2.12978 2.02219 1.94144 1.85850 1.93958 1.91925 1.88313 1.92235 2.19706 2.22728 1.85770 2.27812 1.86088 2.14414 2.27967 1.85857 2.14492 1.92305 2.05114 2.30893 1.92447 2.05977 2.29794 3.10179 -0.05342 -0.05938 3.06860 -3.10111 0.04739 0.06005 -3.07463 -0.19084 2.99246 1.59839 -1.50151 -2.86896 0.31433 0.19154 -2.98612 -1.60718 1.49836 2.86859 -0.30906 -0.92409 -2.96812 1.21298 1.14936 -0.89466 -2.99675 -3.02890 1.21026 -0.89182 -0.28422 2.91580 -2.95427 0.24576 1.53114 -1.55203 -0.06971 3.10846 3.08556 -0.01945 -3.11925 0.01896 0.00913 -3.13585 0.06832 -3.11551 -3.08021 0.01914 3.12687 -0.01267 -0.00802 3.13563 3.08471 -0.01455 -3.09169 0.01328 -0.00666 3.14059 3.13279 -0.00314 0.01182 -3.12949 -3.13536 0.00652 -0.00107 3.14025 -0.01309 3.13412 3.12856 -0.00741 0.00317 -3.13848 0.00628 -3.13181 -3.14101 0.00408 -1.52456 1.50908 0.27306 -2.97649 2.99139 -0.25816 -3.06119 0.06613 -0.02292 3.10440 -3.13161 0.02364 1.06125 -3.13099 -1.03732 -3.08707 0.06596 0.00628 -3.12388 3.07943 -0.01971 -0.01281 -3.11195 -0.01301 3.12137 3.13876 -0.01005 0.01444 3.10586 -3.11795 -0.02653 0.00251 3.13039 3.13757 -0.01773 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00051 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00007 0.00004 -0.00006 0.00004 -0.00012 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00009 -0.00004 -0.00000 0.00004 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -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 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00008 0.00008 -0.00002 -0.00002 -0.00019 -0.00019 -0.00008 -0.00009 0.00002 0.00002 0.00019 0.00018 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00015 0.00022 -0.00012 -0.00006 0.00001 0.00007 0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00006 0.00009 -0.00006 -0.00003 0.00010 0.00013 0.00008 0.00009 0.00011 0.00011 0.00002 0.00001 0.00002 0.00002 0.00002 0.00005 0.00001 -0.00001 -0.00004 -0.00004 -0.00006 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00004 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00051 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00007 0.00004 -0.00006 0.00004 -0.00012 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00009 -0.00004 -0.00000 0.00004 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -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 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00008 0.00008 -0.00002 -0.00002 -0.00019 -0.00019 -0.00008 -0.00009 0.00002 0.00002 0.00019 0.00018 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00015 0.00022 -0.00012 -0.00006 0.00001 0.00007 0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00006 0.00009 -0.00006 -0.00003 0.00010 0.00013 0.00008 0.00009 0.00011 0.00011 0.00002 0.00001 0.00002 0.00002 0.00002 0.00005 0.00001 -0.00001 -0.00004 -0.00004 -0.00006 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00004 2.30452 2.82486 2.82564 2.93846 2.93593 4.30177 2.93641 2.66845 2.64358 2.66842 2.64224 2.56580 2.56713 2.62188 2.06415 2.64378 2.06177 2.50695 2.07096 2.64586 2.50518 2.07105 2.62047 2.06182 2.06408 2.06363 2.06626 2.59338 2.06205 2.75845 2.55110 2.29415 2.66809 2.07952 2.07199 2.08066 2.53359 2.53233 2.57808 2.04981 2.59322 2.05024 2.59865 1.94699 1.93996 2.10452 2.10397 2.07453 2.04331 1.71330 2.06961 1.69741 2.07352 1.71408 2.13089 2.07183 2.08039 2.13077 2.07152 2.08088 2.08413 2.08818 2.11011 2.08464 2.08671 2.11126 2.07733 2.07242 2.13343 2.06229 2.12189 2.09900 2.15912 2.09223 2.03183 2.07648 2.15975 2.09134 2.03210 2.06274 2.09867 2.12176 2.07687 2.07295 2.13336 2.07518 1.60333 1.58860 1.88083 2.04306 2.09520 2.06801 2.12976 2.09492 2.05367 1.95715 2.19616 2.12979 2.02219 1.94143 1.85850 1.93958 1.91925 1.88313 1.92236 2.19710 2.22725 1.85770 2.27812 1.86088 2.14414 2.27967 1.85857 2.14492 1.92305 2.05114 2.30893 1.92448 2.05977 2.29794 3.10181 -0.05339 -0.05935 3.06864 -3.10113 0.04736 0.06003 -3.07467 -0.19075 2.99253 1.59837 -1.50153 -2.86915 0.31414 0.19145 -2.98621 -1.60715 1.49837 2.86878 -0.30888 -0.92408 -2.96814 1.21296 1.14938 -0.89468 -2.99676 -3.02888 1.21024 -0.89184 -0.28407 2.91602 -2.95439 0.24570 1.53114 -1.55195 -0.06968 3.10850 3.08558 -0.01943 -3.11927 0.01895 0.00912 -3.13585 0.06829 -3.11553 -3.08024 0.01912 3.12688 -0.01266 -0.00802 3.13563 3.08473 -0.01453 -3.09171 0.01325 -0.00666 3.14059 3.13281 -0.00313 0.01181 -3.12950 -3.13536 0.00652 -0.00107 3.14025 -0.01308 3.13412 3.12858 -0.00740 0.00318 -3.13849 0.00626 -3.13183 -3.14101 0.00407 -1.52450 1.50916 0.27300 -2.97652 2.99149 -0.25803 -3.06111 0.06621 -0.02281 3.10451 -3.13159 0.02365 1.06126 -3.13097 -1.03731 -3.08702 0.06597 0.00627 -3.12393 3.07939 -0.01976 -0.01280 -3.11195 -0.01300 3.12137 3.13876 -0.01005 0.01443 3.10587 -3.11796 -0.02652 0.00251 3.13044 3.13757 -0.01769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.000520 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.515922e-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 R43 R44 R45 1 1 1 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 15 15 15 16 16 17 22 22 22 25 25 27 27 28 30 30 30 34 34 35 35 35 36 36 39 41 2 4 5 6 7 22 34 7 17 6 8 11 18 9 12 10 13 11 14 16 18 20 17 21 19 23 24 25 26 27 28 29 30 31 32 33 39 41 36 37 41 38 39 40 42 1.2195 1.4949 1.4953 1.555 1.5536 2.2761 1.5539 1.4121 1.3989 1.4121 1.3982 1.3578 1.3585 1.3874 1.0923 1.399 1.091 1.3266 1.0959 1.4001 1.3257 1.096 1.3867 1.0911 1.0923 1.092 1.0934 1.3724 1.0912 1.4597 1.35 1.214 1.4119 1.1004 1.0964 1.101 1.3407 1.34 1.3643 1.0847 1.3723 1.0849 1.3751 1.0303 1.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 4 6 6 6 7 7 22 1 1 7 1 1 6 3 3 5 3 3 4 5 5 9 8 8 10 9 9 11 6 16 16 18 15 15 17 4 4 16 7 3 3 3 23 23 24 22 22 26 25 25 28 27 28 28 28 31 31 32 3 3 39 36 36 37 35 35 38 34 34 36 34 34 35 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 15 15 15 16 16 16 17 17 17 18 22 22 22 22 22 22 25 25 25 27 27 27 28 30 30 30 30 30 30 34 34 34 35 35 35 36 36 36 39 39 39 41 41 41 4 5 5 7 22 34 22 34 34 7 17 17 6 8 8 5 11 11 4 18 18 9 12 12 10 13 13 11 14 14 10 18 20 20 17 21 21 16 19 19 15 23 24 25 24 25 25 26 27 27 28 29 29 30 31 32 33 32 33 33 39 41 41 37 41 41 38 39 39 36 40 40 35 42 42 120.5799 120.5487 118.8618 117.0714 98.1687 118.5773 97.2575 118.8014 98.2164 122.0905 118.7073 119.1977 122.0843 118.6888 119.2258 119.4122 119.6443 120.8996 119.442 119.5591 120.966 119.0224 118.7418 122.2358 118.1603 121.5752 120.2638 123.7085 119.8763 116.4152 118.9736 123.7446 119.8249 116.4305 118.1865 120.2452 121.5675 118.9959 118.7715 122.2322 118.8989 91.8694 91.0226 107.7639 117.0563 120.0458 118.4874 122.0265 120.0294 117.6673 112.1369 125.8305 122.0274 115.8627 111.2361 106.4843 111.13 109.9648 107.8954 110.1427 125.8825 127.6138 106.4383 130.5266 106.6206 122.8502 130.6156 106.488 122.8951 110.1826 117.5216 132.2917 110.2642 118.0162 131.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 5 5 2 2 4 4 7 7 22 22 34 34 6 6 22 22 34 34 6 6 6 7 7 7 34 34 34 6 6 7 7 22 22 1 1 17 17 1 1 7 7 1 1 8 8 1 1 6 6 3 5 3 4 5 5 12 12 8 8 13 13 9 14 18 18 20 20 16 20 15 15 21 21 3 3 23 23 24 24 22 22 26 26 25 29 27 27 27 3 3 41 41 3 3 39 39 37 37 41 41 36 36 37 37 35 35 38 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 25 25 25 25 27 27 28 28 28 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 7 7 7 7 17 17 17 17 6 6 6 6 8 8 8 8 11 11 18 18 9 9 9 9 10 10 10 10 11 11 16 16 16 16 18 18 17 17 17 17 25 25 25 25 25 25 27 27 27 27 28 28 30 30 30 39 39 39 39 41 41 41 41 36 36 36 36 41 41 41 41 39 39 39 7 17 7 17 6 8 6 8 5 11 5 11 5 11 4 18 4 18 4 18 23 24 25 23 24 25 23 24 25 39 41 39 41 39 41 3 18 3 18 16 19 16 19 3 11 3 11 9 12 9 12 10 10 15 15 10 13 10 13 11 14 11 14 6 6 17 21 17 21 7 7 4 19 4 19 26 27 26 27 26 27 28 29 28 29 30 30 31 32 33 36 40 36 40 35 42 35 42 38 39 38 39 34 42 34 42 34 40 34 177.7197 -3.0605 -3.4022 175.8176 -177.6808 2.715 3.4408 -176.1634 -10.9341 171.4552 91.5807 -86.03 -164.3794 18.0098 10.9742 -171.0919 -92.0845 85.8495 164.3582 -17.7079 -52.9466 -170.0606 69.4988 65.8537 -51.2603 -171.7009 -173.543 69.343 -51.0975 -16.2848 167.0631 -169.267 14.0808 87.7276 -88.9246 -3.9943 178.1016 176.7896 -1.1145 -178.7199 1.0865 0.5229 -179.6707 3.9145 -178.5055 -176.4833 1.0966 179.1562 -0.7258 -0.4595 179.6585 176.7409 -0.8335 -177.141 0.7607 -0.3818 179.9426 179.4959 -0.1797 0.6771 -179.3066 -179.6429 0.3735 -0.0611 179.9231 -0.7502 179.5716 179.2535 -0.4246 0.1817 -179.8219 0.3596 -179.4398 -179.9667 0.2339 -87.3509 86.4638 15.6449 -170.5404 171.3939 -14.7913 -175.3932 3.7887 -1.3131 177.8687 -179.428 1.3544 60.8049 -179.3926 -59.4343 -176.876 3.7791 0.3595 -178.9854 176.4384 -1.1291 -0.7339 -178.3015 -0.7452 178.8412 179.8375 -0.5761 0.8275 177.9527 -178.6452 -1.52 0.1436 179.3582 179.7696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 470 A 444 A 444 762 470 91 90 2292.4995955015 42 42 42 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 -0.0369851350 0.000000 1.219494 0.000000 2.972574 4.190185 0.000000 1.494854 2.361479 2.562130 0.000000 1.495266 2.361486 2.562906 2.574542 0.000000 2.544165 3.640644 1.554978 2.969965 1.412066 0.000000 2.543890 3.640637 1.553637 1.412080 2.969886 2.651542 0.000000 2.489596 2.792403 3.846240 3.842337 1.398208 2.424230 4.366723 0.000000 3.762198 4.178282 4.314586 4.973911 2.400475 2.760852 5.212199 1.387436 0.000000 4.221206 4.952934 3.738370 5.113788 2.726065 2.312687 4.962592 2.390471 1.399020 0.000000 3.787345 4.769905 2.519922 4.326484 2.409686 1.357760 3.891165 2.792640 2.403584 1.326628 0.000000 2.664913 2.457611 4.709823 4.150378 2.148703 3.409323 4.960754 1.092303 2.175972 3.401870 3.884626 0.000000 4.655104 4.870136 5.404307 5.958967 3.403803 3.850850 6.282320 2.168086 1.091041 2.164756 3.375747 2.541370 0.000000 5.316754 6.032935 4.582054 6.173133 3.821682 3.288778 5.917832 3.388550 2.164651 1.095903 2.062646 4.321751 2.494805 0.000000 4.220797 4.953608 3.735603 2.726187 5.112817 4.961079 2.311598 6.471059 7.451834 7.268925 6.180541 6.868307 8.498462 8.218142 0.000000 3.761526 4.178575 4.312697 2.400124 4.973176 5.211297 2.760059 6.211886 7.370142 7.452100 6.536718 6.389670 8.346731 8.482406 1.400125 0.000000 2.490082 2.793487 3.845828 1.398922 3.843064 4.367363 2.424509 4.975787 6.213281 6.472586 5.723203 5.056287 7.137165 7.543543 2.391111 1.386691 0.000000 3.788114 4.771296 2.518249 2.411098 4.326810 3.890986 1.358464 5.722993 6.537799 6.182035 5.014447 6.297530 7.615485 7.072820 1.325685 2.404146 2.794143 0.000000 2.666328 2.459870 4.710032 2.149635 4.152042 4.962152 3.409809 5.057327 6.391921 6.870395 6.298291 4.899368 7.210563 7.962913 3.402500 2.175230 1.092265 3.886104 0.000000 5.316372 6.033499 4.579900 3.821870 6.172291 5.916627 3.288288 7.542072 8.482282 8.218489 7.071779 7.960777 9.540446 9.126475 1.095952 2.165133 3.388645 2.062024 4.321640 0.000000 4.654760 4.870930 5.402443 3.403628 5.958486 6.281533 3.850060 7.136061 8.346941 8.498803 7.614434 7.208643 9.291444 9.540660 2.165576 1.091068 2.167357 3.375894 2.540440 2.494793 0.000000 3.964472 4.977069 2.276127 3.638664 3.654652 2.933344 2.913419 4.706070 5.095871 4.559950 3.550042 5.474784 6.081486 5.277294 4.531420 5.069934 4.686132 3.523490 5.458254 5.248534 6.054882 0.000000 3.271422 4.137775 2.556450 3.191258 3.110175 2.819645 2.912125 4.079608 4.657114 4.420371 3.620901 4.703968 5.600889 5.256549 4.589298 4.819595 4.203744 3.761877 4.810755 5.437301 5.772556 1.092023 0.000000 4.391733 5.411425 2.542666 3.686433 4.355853 3.634894 2.769713 5.546963 6.041530 5.490401 4.371756 6.273531 7.062412 6.217106 3.874483 4.599640 4.516784 2.943452 5.399318 4.435741 5.526614 1.093416 1.863954 0.000000 4.966220 5.981362 2.995024 4.849786 4.291733 3.342139 4.053153 5.102487 5.125436 4.337178 3.417457 5.983868 6.020763 4.799004 5.770005 6.399522 5.994805 4.653776 6.749840 6.421838 7.400763 1.372362 2.139303 2.123763 0.000000 5.100321 6.021450 3.516743 5.294894 4.206370 3.369625 4.691532 4.730946 4.548137 3.783211 3.153922 5.609425 5.325522 4.131081 6.602985 7.097828 6.512760 5.489810 7.155101 7.339229 8.112132 2.159249 2.510817 3.106610 1.091189 0.000000 6.167680 7.257079 3.712482 5.840389 5.496205 4.348479 4.788730 6.359838 6.263479 5.264994 4.248925 7.303866 7.151683 5.541190 6.229711 7.104796 6.930425 5.068590 7.798504 6.682612 8.082946 2.453381 3.444976 2.656972 1.459691 2.191022 0.000000 7.117316 8.182473 4.713546 6.970523 6.236257 5.053959 5.961068 6.888254 6.526390 5.409200 4.597482 7.870759 7.285877 5.420049 7.531118 8.392773 8.138526 6.329627 8.969455 7.992799 9.391304 3.603787 4.470324 3.976032 2.332008 2.491447 1.349987 0.000000 6.539030 7.664428 3.907933 5.936944 6.066682 4.902463 4.736452 7.096249 7.133705 6.142298 4.992347 8.023538 8.086675 6.482409 5.778715 6.819111 6.883716 4.682097 7.839333 6.050517 7.737418 2.865311 3.944826 2.577947 2.383119 3.312162 1.214016 2.243792 0.000000 8.350641 9.457786 5.739446 8.073287 7.496404 6.236480 6.938930 8.191515 7.786181 6.584131 5.740516 9.200895 8.534322 6.488805 8.293654 9.296229 9.192697 7.105155 10.089457 8.606601 10.264599 4.786598 5.740494 4.936467 3.634218 3.902242 2.340679 1.411890 2.620964 0.000000 8.825126 9.913753 6.254436 8.432016 8.109532 6.902939 7.290424 8.881484 8.588267 7.455071 6.563529 9.850974 9.364957 7.441567 8.410715 9.441256 9.447090 7.315623 10.356251 8.628748 10.348962 5.037071 6.002486 5.018496 4.003717 4.407423 2.658787 2.080847 2.638240 1.100435 0.000000 9.047520 10.126320 6.528449 8.903249 8.072056 6.829077 7.821311 8.618085 8.054029 6.824065 6.150792 9.632512 8.694690 6.559424 9.299762 10.263939 10.079171 8.084054 10.940160 9.653102 11.253427 5.610987 6.487965 5.888744 4.349276 4.372057 3.237313 2.018458 3.691998 1.096450 1.799197 0.000000 8.352969 9.514383 5.552872 7.974917 7.517597 6.175297 6.740488 8.293152 7.907751 6.640690 5.693585 9.336501 8.705490 6.555909 8.008832 9.103008 9.082982 6.799515 10.034316 8.256738 10.070816 4.997533 6.017994 5.032475 4.002294 4.405340 2.647725 2.080023 2.602324 1.101037 1.779847 1.801646 0.000000 4.489507 5.708671 1.553883 3.945802 3.944433 2.672847 2.674792 5.089716 5.251067 4.324387 3.001960 6.049463 6.300153 4.891469 4.324566 5.252065 5.091590 3.003354 6.051454 4.892310 6.300986 2.933636 3.648637 2.951783 3.171291 3.825847 3.244453 4.129365 3.193986 4.854405 5.421479 5.672227 4.424358 0.000000 6.636309 7.848392 3.738122 5.880542 6.157298 4.863603 4.496886 7.264107 7.282407 6.184342 4.921804 8.244404 8.277909 6.497372 5.365369 6.592220 6.805825 4.208050 7.850273 5.508787 7.512965 4.597026 5.532297 4.275560 4.540145 5.303337 3.843588 4.481191 3.254849 4.537225 4.986614 5.383140 3.698888 2.225461 0.000000 6.626263 7.837393 3.731858 6.163049 5.855895 4.468910 4.875635 6.771467 6.547843 5.316615 4.164127 7.818467 7.465280 5.451802 6.215913 7.307823 7.278653 4.950060 8.255336 6.538406 8.306559 4.587532 5.490695 4.582197 4.215519 4.742100 3.550950 3.854227 3.368844 3.972366 4.686620 4.632150 3.152293 2.227264 1.364259 0.000000 7.556242 8.755853 4.710300 6.677977 7.176120 5.914225 5.279071 8.317168 8.363142 7.265573 6.006254 9.279876 9.359463 7.555148 5.765569 7.080953 7.471629 4.753950 8.542642 5.704886 7.913718 5.446593 6.412144 4.975414 5.408683 6.229529 4.553233 5.152054 3.756808 4.956495 5.253924 5.808833 4.026444 3.252814 1.084713 2.227329 0.000000 7.536916 8.734262 4.699985 7.176370 6.641774 5.241662 5.922955 7.421988 7.018143 5.698557 4.697095 8.495212 7.845315 5.626081 7.298626 8.387899 8.327756 6.034739 9.285515 7.600732 9.388538 5.434554 6.342383 5.507139 4.850749 5.234238 4.049244 3.998492 3.964246 3.856549 4.669381 4.304946 2.942964 3.255183 2.228316 1.084941 2.775404 0.000000 5.382418 6.580407 2.579576 5.098458 4.515468 3.115304 3.934033 5.405966 5.214882 4.032556 2.820850 6.456919 6.165714 4.307937 5.661190 6.573686 6.328715 4.342339 7.235956 6.195726 7.629289 3.628093 4.394114 3.858574 3.343288 3.759757 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2.109188 5.940253 3.350877 5.347972 3.760610 4.493782 3.140461 4.363459 5.290282 4.179193 5.291061 3.527367 5.733665 5.981853 6.722041 5.189634 2.035184 2.193152 3.206023 2.647110 4.258207 3.106763 4.004286 1.026585 0.000000 C18H16BN4O3(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 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.1533,.6525,-.3036;-4.2696,.9973,-.6532;-.3777,-.1787,.3605;-2.7928,-.7965,-.2313;-2.1299,1.6712,.0846;-.8138,1.3113,.4481;-1.4966,-1.2302,.1236;-2.4959,3.0206,.0937;-1.5569,3.9702,.4698;-.28,3.5284,.8329;.0878,2.2538,.8255;-3.5144,3.2905,-.1943;-1.7972,5.0342,.491;.48,4.2534,1.1456;-2.1544,-3.44,-.0415;-3.458,-3.095,-.4182;-3.7788,-1.749,-.5096;-1.2041,-2.5533,.2193;-4.7775,-1.4058,-.7887;-1.8752,-4.4958,.0511;-4.1941,-3.873,-.6264;.4447,-.1508,-1.7617;-.4815,.2753,-2.1532;.5305,-1.2408,-1.7637;1.5958,.5965,-1.7549;1.5837,1.6791,-1.891;2.8723,-.0314,-1.4279;3.8803,.8649,-1.3711;3.0482,-1.2126,-1.21;5.156,.339,-1.072;5.4756,-.3885,-1.8333;5.847,1.1901,-1.054;5.1564,-.1704,-.0959;.919,-.6181,1.0954;2.5678,-1.8471,1.946;2.9116,-.5345,2.087;3.105,-2.7495,2.2176;3.7989,-.0786,2.5136;1.8785,.1991,1.5527;1.7235,1.2135,1.4607;1.3347,-1.8675,1.3442;.7376,-2.6444,1.038; 0.3028235 0.1812427 0.1388982 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= 467 467 467 467 467 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1163.87927038685 -1163.87927039 1 0.7874 1.152290636030e+03 -7.292947623577e+03 2.684315106793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410658 LenY= 1572189288 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. 0.7874 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12699 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 4.02D+02 8.28D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 6.21D+01 1.21D+00. 126 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 1.98D+00 2.08D-01. 126 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 4.68D-02 3.25D-02. 126 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 7.55D-04 3.27D-03. 126 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 7.90D-06 2.91D-04. 126 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 7.28D-08 2.27D-05. 97 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 6.41D-10 1.74D-06. 27 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 5.48D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 5.23D-14 1.38D-08. 2 vectors produced by pass 10 Test12= 6.40D-14 1.00D-09 XBig12= 5.50D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.47D-15 Solved reduced A of dimension 1011 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.418 5.800 288.628 10.395 1.860 160.440 348.687 3.209 327.311 28.641 -0.701 188.598 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 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.01154 0.03107 0.05644 0.01315 0.01100 -0.02753 -0.02733 -0.01055 0.01226 -0.01112 0.01643 0.00049 -0.00097 0.00052 -0.01229 0.01386 -0.01180 0.01672 0.00057 0.00057 -0.00110 -0.05086 0.00496 0.00535 0.06327 -0.00541 -0.02097 0.00553 0.02551 -0.00127 0.00080 -0.00000 0.00072 -0.02710 -0.00287 0.00120 -0.00005 -0.00031 0.01033 -0.00056 0.01659 -0.00089 -12.97548 -18.83214 80.96108 14.78589 12.36185 -30.95171 -30.72852 -11.85805 13.78126 -12.49847 5.30961 2.20198 -4.32752 2.33553 -13.81489 15.58104 -13.26214 5.40203 2.54293 2.56997 -4.92059 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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 -424.8633 23.0721 38.4280 53.2326 65.5088 73.9972 87.5414 108.0915 110.3107 120.1738 143.6082 151.3511 159.1593 166.5301 220.7564 233.5217 239.5490 257.8871 282.2863 292.0684 295.3790 353.1443 353.5196 358.7412 374.8209 423.9765 426.3761 478.4072 486.4520 522.2952 551.9851 581.8598 630.5985 635.5012 640.6762 667.3448 690.9694 700.1045 734.1803 746.8025 758.1172 776.8306 790.8859 802.0843 820.5067 834.1536 854.5999 881.7838 883.8185 887.2843 896.5211 902.2110 939.2469 940.5939 948.4078 966.6678 967.7533 1003.8547 1005.4054 1027.2162 1039.1793 1043.1294 1077.7590 1082.8500 1084.9154 1091.8385 1101.8014 1115.7986 1120.8777 1132.7823 1168.7414 1183.9085 1192.1470 1206.0832 1211.7680 1230.6961 1247.5284 1288.9127 1295.8272 1300.5943 1309.4313 1321.7491 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Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C18H16BN4O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.1539,.6479,-.3048;-4.2706,.9909,-.6548;-.3772,-.1788,.3602;-2.7914,-.8004,-.2309;-2.1318,1.6684,.0822;-.8152,1.3107,.4462;-1.4947,-1.232,.1245;-2.4996,3.0174,.0899;-1.5618,3.9686,.4649;-.2844,3.529,.8284;.0851,2.2549,.8225;-3.5184,3.2857,-.1985;-1.8036,5.0324,.4849;.4747,4.2553,1.1404;-2.1496,-3.4429,-.0381;-3.4536,-3.1,-.4152;-3.7762,-1.7545,-.5081;-1.2004,-2.5546,.2217;-4.7753,-1.413,-.7876;-1.869,-4.4982,.0556;-4.1886,-3.8792,-.6225;.4452,-.1521,-1.762;-.4815,.2722,-2.1539;.5325,-1.2421,-1.7628;1.5952,.5966,-1.756;1.5818,1.6791,-1.8933;2.8726,-.0291,-1.4283;3.8794,.8685,-1.3725;3.05,-1.21,-1.2091;5.1558,.3446,-1.0729;5.4764,-.3833,-1.8333;5.8457,1.1967,-1.0559;5.1569,-.1637,-.0962;.9201,-.6157,1.0956;2.5706,-1.8416,1.9476;2.9126,-.5283,2.0871;3.1089,-2.7429,2.2202;3.7993,-.0708,2.5132;1.8785,.2033,1.552;1.7222,1.2175,1.4588;1.3375,-1.8642,1.3459;.7414,-2.6422,1.0405; chk=18_TS_COOMe_neutro.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 42 12 16 11 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 0 0 3 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "18_TS_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1176 A 1030 A 1030 1598 1176 91 90 2292.4995955015 42 42 42 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 -0.0369851350 0.000000 1.219494 0.000000 2.972574 4.190185 0.000000 1.494854 2.361479 2.562130 0.000000 1.495266 2.361486 2.562906 2.574542 0.000000 2.544165 3.640644 1.554978 2.969965 1.412066 0.000000 2.543890 3.640637 1.553637 1.412080 2.969886 2.651542 0.000000 2.489596 2.792403 3.846240 3.842337 1.398208 2.424230 4.366723 0.000000 3.762198 4.178282 4.314586 4.973911 2.400475 2.760852 5.212199 1.387436 0.000000 4.221206 4.952934 3.738370 5.113788 2.726065 2.312687 4.962592 2.390471 1.399020 0.000000 3.787345 4.769905 2.519922 4.326484 2.409686 1.357760 3.891165 2.792640 2.403584 1.326628 0.000000 2.664913 2.457611 4.709823 4.150378 2.148703 3.409323 4.960754 1.092303 2.175972 3.401870 3.884626 0.000000 4.655104 4.870136 5.404307 5.958967 3.403803 3.850850 6.282320 2.168086 1.091041 2.164756 3.375747 2.541370 0.000000 5.316754 6.032935 4.582054 6.173133 3.821682 3.288778 5.917832 3.388550 2.164651 1.095903 2.062646 4.321751 2.494805 0.000000 4.220797 4.953608 3.735603 2.726187 5.112817 4.961079 2.311598 6.471059 7.451834 7.268925 6.180541 6.868307 8.498462 8.218142 0.000000 3.761526 4.178575 4.312697 2.400124 4.973176 5.211297 2.760059 6.211886 7.370142 7.452100 6.536718 6.389670 8.346731 8.482406 1.400125 0.000000 2.490082 2.793487 3.845828 1.398922 3.843064 4.367363 2.424509 4.975787 6.213281 6.472586 5.723203 5.056287 7.137165 7.543543 2.391111 1.386691 0.000000 3.788114 4.771296 2.518249 2.411098 4.326810 3.890986 1.358464 5.722993 6.537799 6.182035 5.014447 6.297530 7.615485 7.072820 1.325685 2.404146 2.794143 0.000000 2.666328 2.459870 4.710032 2.149635 4.152042 4.962152 3.409809 5.057327 6.391921 6.870395 6.298291 4.899368 7.210563 7.962913 3.402500 2.175230 1.092265 3.886104 0.000000 5.316372 6.033499 4.579900 3.821870 6.172291 5.916627 3.288288 7.542072 8.482282 8.218489 7.071779 7.960777 9.540446 9.126475 1.095952 2.165133 3.388645 2.062024 4.321640 0.000000 4.654760 4.870930 5.402443 3.403628 5.958486 6.281533 3.850060 7.136061 8.346941 8.498803 7.614434 7.208643 9.291444 9.540660 2.165576 1.091068 2.167357 3.375894 2.540440 2.494793 0.000000 3.964472 4.977069 2.276127 3.638664 3.654652 2.933344 2.913419 4.706070 5.095871 4.559950 3.550042 5.474784 6.081486 5.277294 4.531420 5.069934 4.686132 3.523490 5.458254 5.248534 6.054882 0.000000 3.271422 4.137775 2.556450 3.191258 3.110175 2.819645 2.912125 4.079608 4.657114 4.420371 3.620901 4.703968 5.600889 5.256549 4.589298 4.819595 4.203744 3.761877 4.810755 5.437301 5.772556 1.092023 0.000000 4.391733 5.411425 2.542666 3.686433 4.355853 3.634894 2.769713 5.546963 6.041530 5.490401 4.371756 6.273531 7.062412 6.217106 3.874483 4.599640 4.516784 2.943452 5.399318 4.435741 5.526614 1.093416 1.863954 0.000000 4.966220 5.981362 2.995024 4.849786 4.291733 3.342139 4.053153 5.102487 5.125436 4.337178 3.417457 5.983868 6.020763 4.799004 5.770005 6.399522 5.994805 4.653776 6.749840 6.421838 7.400763 1.372362 2.139303 2.123763 0.000000 5.100321 6.021450 3.516743 5.294894 4.206370 3.369625 4.691532 4.730946 4.548137 3.783211 3.153922 5.609425 5.325522 4.131081 6.602985 7.097828 6.512760 5.489810 7.155101 7.339229 8.112132 2.159249 2.510817 3.106610 1.091189 0.000000 6.167680 7.257079 3.712482 5.840389 5.496205 4.348479 4.788730 6.359838 6.263479 5.264994 4.248925 7.303866 7.151683 5.541190 6.229711 7.104796 6.930425 5.068590 7.798504 6.682612 8.082946 2.453381 3.444976 2.656972 1.459691 2.191022 0.000000 7.117316 8.182473 4.713546 6.970523 6.236257 5.053959 5.961068 6.888254 6.526390 5.409200 4.597482 7.870759 7.285877 5.420049 7.531118 8.392773 8.138526 6.329627 8.969455 7.992799 9.391304 3.603787 4.470324 3.976032 2.332008 2.491447 1.349987 0.000000 6.539030 7.664428 3.907933 5.936944 6.066682 4.902463 4.736452 7.096249 7.133705 6.142298 4.992347 8.023538 8.086675 6.482409 5.778715 6.819111 6.883716 4.682097 7.839333 6.050517 7.737418 2.865311 3.944826 2.577947 2.383119 3.312162 1.214016 2.243792 0.000000 8.350641 9.457786 5.739446 8.073287 7.496404 6.236480 6.938930 8.191515 7.786181 6.584131 5.740516 9.200895 8.534322 6.488805 8.293654 9.296229 9.192697 7.105155 10.089457 8.606601 10.264599 4.786598 5.740494 4.936467 3.634218 3.902242 2.340679 1.411890 2.620964 0.000000 8.825126 9.913753 6.254436 8.432016 8.109532 6.902939 7.290424 8.881484 8.588267 7.455071 6.563529 9.850974 9.364957 7.441567 8.410715 9.441256 9.447090 7.315623 10.356251 8.628748 10.348962 5.037071 6.002486 5.018496 4.003717 4.407423 2.658787 2.080847 2.638240 1.100435 0.000000 9.047520 10.126320 6.528449 8.903249 8.072056 6.829077 7.821311 8.618085 8.054029 6.824065 6.150792 9.632512 8.694690 6.559424 9.299762 10.263939 10.079171 8.084054 10.940160 9.653102 11.253427 5.610987 6.487965 5.888744 4.349276 4.372057 3.237313 2.018458 3.691998 1.096450 1.799197 0.000000 8.352969 9.514383 5.552872 7.974917 7.517597 6.175297 6.740488 8.293152 7.907751 6.640690 5.693585 9.336501 8.705490 6.555909 8.008832 9.103008 9.082982 6.799515 10.034316 8.256738 10.070816 4.997533 6.017994 5.032475 4.002294 4.405340 2.647725 2.080023 2.602324 1.101037 1.779847 1.801646 0.000000 4.489507 5.708671 1.553883 3.945802 3.944433 2.672847 2.674792 5.089716 5.251067 4.324387 3.001960 6.049463 6.300153 4.891469 4.324566 5.252065 5.091590 3.003354 6.051454 4.892310 6.300986 2.933636 3.648637 2.951783 3.171291 3.825847 3.244453 4.129365 3.193986 4.854405 5.421479 5.672227 4.424358 0.000000 6.636309 7.848392 3.738122 5.880542 6.157298 4.863603 4.496886 7.264107 7.282407 6.184342 4.921804 8.244404 8.277909 6.497372 5.365369 6.592220 6.805825 4.208050 7.850273 5.508787 7.512965 4.597026 5.532297 4.275560 4.540145 5.303337 3.843588 4.481191 3.254849 4.537225 4.986614 5.383140 3.698888 2.225461 0.000000 6.626263 7.837393 3.731858 6.163049 5.855895 4.468910 4.875635 6.771467 6.547843 5.316615 4.164127 7.818467 7.465280 5.451802 6.215913 7.307823 7.278653 4.950060 8.255336 6.538406 8.306559 4.587532 5.490695 4.582197 4.215519 4.742100 3.550950 3.854227 3.368844 3.972366 4.686620 4.632150 3.152293 2.227264 1.364259 0.000000 7.556242 8.755853 4.710300 6.677977 7.176120 5.914225 5.279071 8.317168 8.363142 7.265573 6.006254 9.279876 9.359463 7.555148 5.765569 7.080953 7.471629 4.753950 8.542642 5.704886 7.913718 5.446593 6.412144 4.975414 5.408683 6.229529 4.553233 5.152054 3.756808 4.956495 5.253924 5.808833 4.026444 3.252814 1.084713 2.227329 0.000000 7.536916 8.734262 4.699985 7.176370 6.641774 5.241662 5.922955 7.421988 7.018143 5.698557 4.697095 8.495212 7.845315 5.626081 7.298626 8.387899 8.327756 6.034739 9.285515 7.600732 9.388538 5.434554 6.342383 5.507139 4.850749 5.234238 4.049244 3.998492 3.964246 3.856549 4.669381 4.304946 2.942964 3.255183 2.228316 1.084941 2.775404 0.000000 5.382418 6.580407 2.579576 5.098458 4.515468 3.115304 3.934033 5.405966 5.214882 4.032556 2.820850 6.456919 6.165714 4.307937 5.661190 6.573686 6.328715 4.342339 7.235956 6.195726 7.629289 3.628093 4.394114 3.858574 3.343288 3.759757 3.150315 3.605368 3.315668 4.201240 4.974882 4.850342 3.687707 1.340711 2.194795 1.375143 3.262056 2.165336 0.000000 5.216457 6.358687 2.750243 5.224935 4.117306 2.733628 4.257833 4.789334 4.397937 3.125232 2.039942 5.872712 5.285219 3.299415 6.241068 6.995842 6.552411 4.929619 7.360934 6.894517 8.077536 3.725639 4.336145 4.224179 3.276709 3.386709 3.348618 3.576565 3.843650 4.354411 5.243560 4.829796 4.015336 2.033623 3.211884 2.204385 4.264658 2.661880 1.030305 0.000000 5.404468 6.603429 2.598473 4.545951 5.110054 3.940025 3.148471 6.334901 6.573006 5.655523 4.336967 7.244753 7.626974 6.183449 4.070281 5.251959 5.440468 2.860311 6.490096 4.345541 6.202644 3.658696 4.485736 3.270887 3.967838 4.806946 3.663365 4.617227 3.144659 5.030783 5.425051 5.954916 4.422596 1.340049 1.372273 2.194385 2.162086 3.261878 2.147105 3.107672 0.000000 5.273350 6.418236 2.789677 4.182020 5.268337 4.289748 2.797844 6.590815 7.024210 6.259469 4.945671 7.404119 8.104624 6.903381 3.187792 4.463910 4.857399 2.109188 5.940253 3.350877 5.347972 3.760610 4.493782 3.140461 4.363459 5.290282 4.179193 5.291061 3.527367 5.733665 5.981853 6.722041 5.189634 2.035184 2.193152 3.206023 2.647110 4.258207 3.106763 4.004286 1.026585 0.000000 C18H16BN4O3(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 0 331.0286 AuxInfo=1/0/N:9,16,8,17,10,15,35,36,5,4,1,6,7,34,3,11,18,41,39,2;22,30,25,27,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1;1.3,3.3,4.3,5.1/rA:42nC3O1BC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HC3OO1CHHHC3C3C3HHNHNH/rB:s1;;s1;s1;s3s5;s3s4;s5;s8;s9;s6s10;s8;s9;s10;;s15;s4s16;s7s15;s17;s15;s16;;s22;s22;s22;s25;s25;s27;s27;s28;s30;s30;s30;s3;;s35;s35;s36;s34s36;s39;s34s35;s41;/rC:-3.1533,.6525,-.3036;-4.2696,.9973,-.6532;-.3777,-.1787,.3605;-2.7928,-.7965,-.2313;-2.1299,1.6712,.0846;-.8138,1.3113,.4481;-1.4966,-1.2302,.1236;-2.4959,3.0206,.0937;-1.5569,3.9702,.4698;-.28,3.5284,.8329;.0878,2.2538,.8255;-3.5144,3.2905,-.1943;-1.7972,5.0342,.491;.48,4.2534,1.1456;-2.1544,-3.44,-.0415;-3.458,-3.095,-.4182;-3.7788,-1.749,-.5096;-1.2041,-2.5533,.2193;-4.7775,-1.4058,-.7887;-1.8752,-4.4958,.0511;-4.1941,-3.873,-.6264;.4447,-.1508,-1.7617;-.4815,.2753,-2.1532;.5305,-1.2408,-1.7637;1.5958,.5965,-1.7549;1.5837,1.6791,-1.891;2.8723,-.0314,-1.4279;3.8803,.8649,-1.3711;3.0482,-1.2126,-1.21;5.156,.339,-1.072;5.4756,-.3885,-1.8333;5.847,1.1901,-1.054;5.1564,-.1704,-.0959;.919,-.6181,1.0954;2.5678,-1.8471,1.946;2.9116,-.5345,2.087;3.105,-2.7495,2.2176;3.7989,-.0786,2.5136;1.8785,.1991,1.5527;1.7235,1.2135,1.4607;1.3347,-1.8675,1.3442;.7376,-2.6444,1.038; 0.3028235 0.1812427 0.1388982 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= 1159 1156 1156 1159 1159 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1164.54622006643 -1164.83818471408 -0.291964647649 -1165.13942074643 -0.301236032345 -1165.13975137395 -0.000330627519 -1165.13980383264 -0.000052458693 -1165.13982170383 -0.000017871189 -1165.13982309835 -0.000001394517 -1165.13982360369 -0.000000505339 -1165.13982378181 -0.000000178120 -1165.13982387670 -0.000000094898 -1165.13982392424 -0.000000047535 -1165.13982393821 -0.000000013971 -1165.13982394247 -0.000000004261 -1165.13982394355 -0.000000001077 -1165.13982394406 -0.000000000512 -1165.13982394420 -0.000000000140 -1165.13982394429 -0.000000000087 -1165.13982394 17 0.7862 1.159293329521e+03 -7.302272767840e+03 2.685377004008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570073034 LenY= 1568688882 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. 0.7862 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 42 C O B C C C C C C C N H H H C C C N H H H C H H C H C O O C H H H C C C H H N H N H 13 17 11 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 -0.00748 0.01007 0.02217 0.00425 0.00337 -0.01882 -0.01761 -0.00520 0.00456 -0.00539 0.00690 0.00047 -0.00094 0.00050 -0.00597 0.00512 -0.00577 0.00606 0.00054 0.00056 -0.00107 -0.02860 0.00525 0.00568 0.01970 -0.00526 -0.01662 0.00142 0.00813 -0.00100 0.00086 -0.00001 0.00078 -0.02002 -0.00222 -0.00045 -0.00006 -0.00032 0.00422 -0.00056 0.00704 -0.00089 -8.41272 -6.10396 31.79722 4.78015 3.79266 -21.15502 -19.79872 -5.84316 5.12391 -6.05800 2.22890 2.09925 -4.18168 2.25420 -6.70671 5.75940 -6.48198 1.95869 2.43101 2.49530 -4.76216 -32.14863 23.46979 25.39532 22.15107 -23.49881 -18.68469 -0.86046 -4.93063 -1.12139 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0.002693 0.000994 0.012659 -0.025339 0.014129 -0.050048 -0.001562 -0.004062 -0.000664 0.020148 -0.029641 0.015402 -0.052958 -0.000793 0.001891 -0.000221 0.058430 -0.002081 0.004731 -0.195572 -0.026316 -0.004781 -0.041864 -0.118936 0.002505 0.002507 0.002165 0.002214 0.005679 0.000673 -0.003079 -0.000113 0.001129 -0.011539 -0.002629 -0.026387 -0.000373 -0.001393 -0.167014 -0.107814 -0.041716 -0.033944 0.008144 0.015866 0.020342 -0.032014 0.022705 -0.049272 0.003548 0.004758 0.002142 0.022222 -0.039406 0.023020 -0.059018 0.002854 -0.000413 0.000329 0.060746 -0.000146 -0.007628 -0.202373 0.025278 -0.006175 -0.057605 -0.135289 -0.002038 -0.001030 -0.001055 -0.001383 0.000685 -0.001124 -0.012139 0.000374 -0.001860 -0.044327 0.001439 -0.064607 0.003033 -0.006403 0.283012 0.163808 0.075937 0.063411 -0.010836 -0.016860 -0.033001 0.057352 -0.036834 0.099320 -0.001986 -0.000696 -0.001478 -0.042370 0.069047 -0.038423 0.111976 -0.002061 -0.001478 -0.000108 -0.119176 0.002228 0.002897 0.397945 0.001038 0.010956 0.099469 0.254225 -0.000467 -0.001477 -0.001110 -0.000831 -0.006365 0.000451 0.015218 -0.000261 0.000731 0.055865 0.001190 0.090993 -0.002661 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 42 -0.003141 0.006876 0.002005 0.002044 0.000505 0.004679 -0.002751 -0.001118 0.001489 -0.004591 0.003729 0.000256 -0.002128 -0.002119 0.003286 0.002062 0.001853 0.002127 0.002271 0.002072 0.005523 0.011698 0.004698 0.003291 -0.017622 -0.005467 -0.008581 -0.003523 -0.015963 0.000151 -0.000517 0.000810 -0.000085 -0.000259 -0.000742 -0.000484 -0.001140 0.001158 -0.001153 0.000170 -0.004940 0.003755 0.005859 -0.152785 -0.116959 -0.024388 -0.024522 0.011897 0.026737 0.014863 -0.032796 0.017004 -0.031639 -0.000053 -0.001644 -0.000051 0.018202 -0.032690 0.015788 -0.042149 0.000213 0.000880 -0.000118 0.048530 -0.003569 -0.000704 -0.109250 -0.004869 -0.005184 -0.032057 -0.104524 -0.000141 -0.000725 0.000179 0.001156 -0.001723 0.000650 -0.011613 0.000773 0.001694 -0.050106 0.000198 -0.076039 0.000527 -0.002155 -0.020124 -0.006458 -0.002785 -0.009922 -0.010107 0.011709 0.005624 -0.007714 0.006353 -0.018493 0.000697 -0.000097 0.000322 -0.000795 0.001751 0.000121 0.000924 0.000643 0.000417 0.001610 -0.009350 0.001287 0.000289 0.074744 -0.004834 0.002754 0.016877 0.060641 -0.000220 0.000119 0.000028 -0.000478 -0.002285 -0.001158 0.000000 -0.001162 0.000587 0.002027 0.000907 0.003587 0.000382 -0.307 0.1463 0.9404 0.3183 0.947 -0.0434 0.8969 -0.2859 0.3373 -0.0087 -0.0023 0.011 -1.161 -0.315 1.476 -0.414 -0.113 0.527 -0.387 -0.105 0.492 1 C 13 -0.3226 0.9442 -0.0672 0.8906 0.3267 0.3164 -0.3207 -0.0423 0.9462 -0.1679 -0.1678 0.3357 12.151 12.139 -24.291 4.336 4.332 -8.667 4.053 4.049 -8.102 2 O 17 0.3554 0.9183 0.1746 0.8463 -0.3954 0.357 -0.3969 -0.0209 0.9176 -0.1083 -0.1063 0.2145 -18.537 -18.196 36.732 -6.614 -6.493 13.107 -6.183 -6.069 12.253 3 B 11 -0.4155 0.9073 -0.0643 0.8857 0.4197 0.1986 -0.2071 -0.0256 0.978 -0.0425 -0.0387 0.0812 -5.697 -5.196 10.893 -2.033 -1.854 3.887 -1.9 -1.733 3.634 4 C 13 0.7314 0.6378 0.2414 -0.6392 0.7645 -0.0836 -0.2379 -0.0931 0.9668 -0.0371 -0.0333 0.0704 -4.981 -4.466 9.447 -1.777 -1.594 3.371 -1.661 -1.49 3.151 5 C 13 -0.4617 0.347 0.8164 0.8805 0.2905 0.3745 -0.1072 0.8917 -0.4397 -0.0219 0.0093 0.0126 -2.933 1.248 1.686 -1.047 0.445 0.602 -0.978 0.416 0.562 6 C 13 -0.5595 -0.2018 0.8039 -0.6017 0.7659 -0.2266 0.57 0.6105 0.55 -0.0384 0.0146 0.0238 -5.154 1.954 3.2 -1.839 0.697 1.142 -1.719 0.652 1.067 7 C 13 -0.2823 -0.0975 0.9544 0.954 -0.133 0.2686 0.1007 0.9863 0.1305 -0.038 0.017 0.021 -5.095 2.281 2.814 -1.818 0.814 1.004 -1.7 0.761 0.939 8 C 13 0.9093 0.2456 0.336 -0.257 0.9664 -0.0108 -0.3273 -0.0765 0.9418 -0.0371 -0.0323 0.0694 -4.972 -4.337 9.31 -1.774 -1.548 3.322 -1.659 -1.447 3.105 9 C 13 -0.2926 -0.1126 0.9496 0.8525 0.4192 0.3123 -0.4332 0.9009 -0.0267 -0.0428 0.0181 0.0247 -5.747 2.429 3.318 -2.051 0.867 1.184 -1.917 0.81 1.107 10 C 13 0.9799 0.0052 0.1996 -0.0289 0.9929 0.1157 -0.1976 -0.1191 0.973 -0.0565 -0.0515 0.108 -2.178 -1.988 4.166 -0.777 -0.709 1.486 -0.727 -0.663 1.39 11 N 14 0.1605 -0.1284 0.9787 0.9859 -0.0268 -0.1652 0.0475 0.9914 0.1223 -0.0021 -0.0016 0.0036 -1.113 -0.832 1.946 -0.397 -0.297 0.694 -0.371 -0.278 0.649 12 H 1 0.9175 0.2006 0.3436 -0.3244 -0.1229 0.9379 -0.2303 0.9719 0.0477 -0.0051 -1.0E-4 0.0053 -2.744 -0.061 2.805 -0.979 -0.022 1.001 -0.915 -0.021 0.936 13 H 1 0.831 0.467 -0.3023 0.296 0.0889 0.951 -0.4711 0.8797 0.0643 -0.0018 -0.0015 0.0033 -0.98 -0.781 1.761 -0.35 -0.279 0.628 -0.327 -0.261 0.587 14 H 1 -0.2615 0.0234 0.9649 -0.5114 0.8445 -0.159 0.8186 0.535 0.2089 -0.0473 0.0204 0.0269 -6.35 2.735 3.615 -2.266 0.976 1.29 -2.118 0.912 1.206 15 C 13 -0.6801 0.7019 -0.2114 0.6741 0.7122 0.1961 -0.2882 0.0091 0.9575 -0.0419 -0.037 0.0789 -5.627 -4.961 10.588 -2.008 -1.77 3.778 -1.877 -1.655 3.532 16 C 13 -0.2623 0.0056 0.965 0.8825 -0.4031 0.2423 0.3903 0.9152 0.1008 -0.0427 0.0189 0.0238 -5.732 2.535 3.197 -2.045 0.905 1.141 -1.912 0.846 1.066 17 C 13 0.8873 -0.4082 0.2145 0.3974 0.9129 0.0936 -0.234 0.0022 0.9722 -0.0641 -0.058 0.1221 -2.473 -2.237 4.71 -0.883 -0.798 1.681 -0.825 -0.746 1.571 18 N 14 0.2184 -0.2208 0.9506 0.8768 -0.3831 -0.2905 0.4283 0.8969 0.1099 -0.0022 -0.0019 0.004 -1.153 -0.99 2.144 -0.412 -0.353 0.765 -0.385 -0.33 0.715 19 H 1 -0.4449 0.4511 0.7737 -0.2925 0.7434 -0.6015 0.8465 0.4939 0.1988 -0.0017 -0.0016 0.0033 -0.929 -0.835 1.764 -0.331 -0.298 0.629 -0.31 -0.279 0.588 20 H 1 0.6939 -0.6883 0.2115 -0.2806 0.012 0.9598 0.6631 0.7254 0.1848 -0.0057 -1.0E-4 0.0058 -3.06 -0.029 3.088 -1.092 -0.01 1.102 -1.021 -0.01 1.03 21 H 1 -0.2497 0.0619 0.9664 -0.4898 0.8528 -0.1812 0.8353 0.5185 0.1826 -0.1323 0.056 0.0763 -17.755 7.517 10.239 -6.335 2.682 3.653 -5.922 2.507 3.415 22 C 13 0.7493 -0.5579 0.3568 0.2132 0.7134 0.6676 -0.627 -0.4241 0.6535 -0.0073 0.0025 0.0048 -3.884 1.314 2.57 -1.386 0.469 0.917 -1.296 0.438 0.857 23 H 1 -0.2438 0.969 -0.0397 0.1998 0.0903 0.9757 0.949 0.2299 -0.2156 -0.0085 0.0028 0.0057 -4.518 1.483 3.035 -1.612 0.529 1.083 -1.507 0.495 1.012 24 H 1 0.826 0.5582 0.0788 -0.5359 0.8209 -0.1976 -0.175 0.121 0.9771 -0.2179 -0.2089 0.4268 -29.24 -28.027 57.267 -10.434 -10.001 20.434 -9.753 -9.349 19.102 25 C 13 0.976 0.1171 0.1838 -0.2003 0.1495 0.9683 -0.0859 0.9818 -0.1694 -0.0279 0.0013 0.0266 -14.88 0.693 14.187 -5.31 0.247 5.062 -4.964 0.231 4.732 26 H 1 0.6917 0.7193 0.0639 -0.6191 0.6362 -0.4605 -0.3718 0.279 0.8854 -0.0142 2.0E-4 0.014 -1.903 0.024 1.879 -0.679 0.009 0.67 -0.635 0.008 0.627 27 C 13 0.0106 0.9946 -0.1035 0.9776 0.0114 0.2101 -0.2101 0.1034 0.9722 -0.0594 -0.0488 0.1082 4.298 3.531 -7.829 1.534 1.26 -2.793 1.434 1.178 -2.611 28 O 17 0.9676 0.074 0.2414 -0.0357 0.9866 -0.1594 -0.2499 0.1456 0.9573 -0.1462 -0.1445 0.2907 10.581 10.457 -21.038 3.776 3.731 -7.507 3.529 3.488 -7.017 29 O 17 -0.0285 0.9906 0.1335 0.054 -0.1318 0.9898 0.9981 0.0355 -0.0497 -0.0021 -4.0E-4 0.0025 -0.278 -0.06 0.338 -0.099 -0.021 0.121 -0.093 -0.02 0.113 30 C 13 0.1669 -0.0532 0.9845 0.1473 0.9887 0.0285 0.9749 -0.1403 -0.1728 -0.0016 -0.0011 0.0027 -0.857 -0.589 1.446 -0.306 -0.21 0.516 -0.286 -0.196 0.482 31 H 1 -0.2349 0.966 0.1083 -0.0253 -0.1174 0.9928 0.9717 0.2304 0.052 -0.0012 -0.0011 0.0024 -0.666 -0.596 1.263 -0.238 -0.213 0.451 -0.222 -0.199 0.421 32 H 1 -0.1618 0.7748 0.6112 -0.2874 -0.6295 0.7219 0.944 -0.0588 0.3246 -0.0017 -9.0E-4 0.0026 -0.93 -0.467 1.396 -0.332 -0.166 0.498 -0.31 -0.156 0.466 33 H 1 0.1321 0.2776 0.9516 -0.0511 0.9606 -0.2731 0.9899 0.0126 -0.1411 -0.0073 0.0013 0.0059 -0.976 0.181 0.795 -0.348 0.065 0.284 -0.325 0.06 0.265 34 C 13 0.1596 0.8953 0.4159 0.7557 0.1602 -0.635 0.6351 -0.4156 0.6511 -0.0018 -0.0 0.0018 -0.241 -0.004 0.245 -0.086 -0.001 0.087 -0.08 -0.001 0.082 35 C 13 0.1143 0.9923 0.0484 0.8923 -0.124 0.434 -0.4367 0.0064 0.8996 -0.0122 -0.0087 0.0209 -1.636 -1.162 2.798 -0.584 -0.415 0.999 -0.546 -0.388 0.933 36 C 13 0.2636 0.6968 0.6671 0.8086 0.2175 -0.5467 -0.526 0.6835 -0.5061 -0.0012 -9.0E-4 0.0021 -0.624 -0.503 1.127 -0.223 -0.179 0.402 -0.208 -0.168 0.376 37 H 1 -0.3223 0.9466 -0.0031 -0.5934 -0.1995 0.7798 0.7376 0.2532 0.626 -0.0023 -7.0E-4 0.003 -1.204 -0.378 1.582 -0.43 -0.135 0.564 -0.402 -0.126 0.528 38 H 1 0.018 0.9998 -0.0112 0.8825 -0.0106 0.4702 -0.47 0.0184 0.8825 -0.0444 -0.0382 0.0826 -1.711 -1.474 3.185 -0.611 -0.526 1.137 -0.571 -0.492 1.063 39 N 14 0.9985 -0.0318 -0.044 0.0121 -0.6584 0.7525 0.0529 0.752 0.6571 -0.0026 4.0E-4 0.0022 -1.41 0.213 1.197 -0.503 0.076 0.427 -0.47 0.071 0.399 40 H 1 0.5862 0.7658 0.2645 0.6795 -0.6424 0.3543 -0.4412 0.0279 0.897 -0.0671 -0.0614 0.1285 -2.59 -2.366 4.956 -0.924 -0.844 1.769 -0.864 -0.789 1.653 41 N 14 PT21418.900S 2024-09-24T16:26:30.000 -19.28548 -19.22541 -19.21672 -14.50568 -14.50564 -14.43859 -14.43804 -10.39567 -10.36914 -10.35821 -10.34579 -10.34501 -10.33294 -10.33117 -10.33030 -10.30897 -10.30884 -10.30751 -10.30710 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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) GINC-NODO02 BPR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1165.1398239 S2=0.786247 S2-1=0. 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