Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 87 88 441 (5D, 7F) def2SVP 129 129 C1[X(C16H21BN3O4)] C1[X(C16H21BN3O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 308.9998999999999 0 2 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;38,42,30,32,33,34,35,37,36/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,13.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;s26;;s30;s30;s30;s32;s33;s33;s32;s37;s38;s38;s38;s36;s42;s42;s42;/rC:.8648,-.7851,1.2492;.4673,-2.25,-.4862;-.3094,-3.435,-.9671;-1.3948,-3.5998,.1268;-.959,-2.7119,1.3231;-.7458,-3.2426,-1.9556;.3541,-4.3108,-1.0459;-1.5274,-4.6491,.4282;-.5583,-3.3132,2.1662;.0486,-1.8817,.7434;1.4242,-1.5507,-.9772;1.6901,-.5875,.0196;-2.3472,-3.2246,-.2667;-1.7955,-2.1132,1.7214;2.898,.049,.0069;3.3381,.813,1.1122;3.759,-.0524,-1.1127;4.5758,1.4482,1.0814;2.6881,.9317,1.978;4.9879,.5924,-1.1188;3.4288,-.6508,-1.9606;5.4187,1.3509,-.0259;4.8834,2.0381,1.9501;5.6284,.4974,-2.0013;6.387,1.8567,-.0405;-.0277,.4599,1.7854;-.7839,.7616,.6303;.5561,1.5021,2.0461;-.8664,.1079,2.6136;-1.4724,.9546,-.6556;-.6767,.6875,-1.3541;-2.5223,-.0566,-.6229;-1.6976,2.4029,-.6152;-2.49,-1.1061,-1.2433;-1.0137,3.2184,-1.1957;-2.7132,2.7865,.1909;-3.5417,.214,.2214;-4.5305,-.7766,.3296;-5.3067,-.3693,.9905;-4.9655,-1.0296,-.6502;-4.1261,-1.7034,.769;-2.8964,4.1742,.3144;-3.744,4.3155,.9978;-1.9994,4.6623,.7263;-3.1176,4.6435,-.6579; /usr/local/CompChem/Gaussian/g16/g16 Output=39_2COOMe_TS.log chk=39_2COOMe_TS.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 43 44 45 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 27 30 30 30 32 32 33 33 36 37 38 38 38 42 42 42 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 37 35 36 42 38 39 40 41 43 44 45 1.4576 1.4941 1.6229 1.4962 1.3501 1.2828 1.5498 1.0976 1.1016 1.5522 1.0998 1.0967 1.1104 1.4285 1.1031 1.4114 1.3654 1.4139 1.4161 1.3915 1.0891 1.3878 1.0891 1.3949 1.0942 1.3984 1.0945 1.0926 1.4132 1.2227 1.2302 1.4713 1.092 1.458 1.4663 1.2196 1.351 1.2123 1.3522 1.4051 1.4038 1.0978 1.1015 1.1026 1.0979 1.1012 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 27 27 27 31 31 32 30 30 34 30 30 35 33 32 37 37 37 39 39 40 36 36 36 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 33 33 33 36 37 38 38 38 38 38 38 42 42 42 42 42 42 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 31 32 33 32 33 33 34 37 37 35 36 36 42 38 39 40 41 40 41 41 43 44 45 44 45 45 97.0758 112.578 118.3095 110.3514 134.0971 115.5442 102.7617 110.9194 109.884 112.0776 112.8114 108.3256 106.6489 112.2918 108.5717 111.623 108.947 108.6661 112.1283 102.5766 112.0781 111.6122 107.0607 111.4693 110.3426 133.7394 115.456 104.0203 112.761 123.9136 118.5748 121.3352 120.786 117.8732 120.4112 119.6415 119.9136 120.5746 118.0691 121.3561 121.546 118.5881 119.8655 121.4216 118.778 119.8001 118.1708 120.9177 120.911 100.834 117.503 112.2011 104.3513 104.2704 115.204 100.7187 103.0851 100.2179 111.6816 111.7843 125.0155 124.4924 114.7402 120.6783 124.3742 114.3296 121.2207 115.4968 115.9978 106.4167 111.8171 111.4436 109.9657 109.3475 107.8378 106.4034 111.3701 111.6693 109.8137 109.841 107.7461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 26 26 27 27 30 30 2 2 -1 -2 173.4183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.0778 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 28 28 28 29 29 29 27 27 31 31 33 33 27 27 31 31 32 32 30 34 30 35 33 33 33 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 30 30 30 32 32 33 33 36 36 36 37 37 37 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 37 37 36 36 42 42 42 38 38 38 2 5 2 5 11 15 11 15 27 28 29 27 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 31 32 33 31 32 33 31 32 33 34 37 34 37 34 37 35 36 35 36 35 36 38 38 42 42 43 44 45 39 40 41 4.5075 176.1085 129.1986 -59.2004 -4.938 -160.0464 -125.3562 79.5354 -56.9331 -169.5245 53.5034 55.1226 -57.4687 165.5592 6.8833 126.8274 -113.424 -174.1746 -54.2306 65.5181 176.1873 2.8993 -2.9706 -176.2586 -179.3177 -0.4171 -13.1831 -135.7501 104.0745 -132.3222 105.1108 -15.0645 105.084 -17.483 -137.6584 -105.2146 14.6599 134.3405 17.7711 137.6457 -102.6737 137.7765 -102.349 17.3316 177.5142 -11.2102 -62.2532 109.0224 57.4106 -131.3138 3.6332 160.1958 -13.1871 165.9364 -166.9581 12.1653 179.672 -2.4402 0.5239 178.4117 -179.7644 0.0641 -0.6113 179.2172 -0.2431 179.5314 -178.1252 1.6493 0.4194 -179.7523 -179.4034 0.4249 0.0305 179.7937 -179.7411 0.022 -0.1188 -179.8819 -179.9453 0.2915 -33.7829 80.6484 -148.3266 87.6011 -157.9676 -26.9426 -149.4911 -35.0599 95.9651 -103.7702 72.8054 3.5609 -179.8635 143.5727 -39.8517 100.1051 -76.7578 -5.8901 177.247 -145.8676 37.2696 -176.5825 0.136 176.123 -0.8493 -179.6729 -60.0281 60.4803 -176.079 -55.9878 64.7914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 465 A 441 A 747 465 2106.0824762666 45 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 66 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04153 0.00091 0.00177 0.00190 0.00231 0.00280 0.00399 0.00553 0.00679 0.00775 0.00944 0.01449 0.01688 0.01777 0.01840 0.01936 0.02048 0.02157 0.02165 0.02369 0.02401 0.02469 0.02517 0.02689 0.02726 0.02883 0.02909 0.03020 0.03177 0.03518 0.03578 0.03849 0.04023 0.04340 0.04399 0.04594 0.04707 0.04920 0.05214 0.05310 0.05583 0.06012 0.06534 0.06747 0.07253 0.07761 0.08015 0.08270 0.08274 0.08495 0.08517 0.09308 0.10230 0.10463 0.10912 0.11393 0.11583 0.11710 0.12170 0.12523 0.12817 0.13332 0.13463 0.16151 0.16595 0.17402 0.18891 0.18941 0.19038 0.19052 0.19087 0.19159 0.19570 0.20241 0.20958 0.21531 0.22186 0.23368 0.23560 0.24490 0.25550 0.25961 0.26359 0.26684 0.27102 0.27168 0.27666 0.29607 0.30842 0.31943 0.33221 0.33540 0.33989 0.34024 0.34094 0.34187 0.34228 0.34453 0.35088 0.35139 0.35160 0.35223 0.35866 0.35984 0.36072 0.36431 0.36796 0.37324 0.37757 0.38252 0.38663 0.39195 0.40815 0.41312 0.41637 0.42602 0.44674 0.47060 0.47371 0.48154 0.48476 0.49419 0.50704 0.52333 0.58083 0.65602 0.84872 0.88830 1.10613 1.973039787e-13 0.00000000e+00 Linear search 1 2 0.00010526 0.00000000 0.00000000 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 R46 R47 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 A76 A77 A78 A79 A80 A81 A82 A83 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 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0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00010 0.00009 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00004 0.00004 0.00001 -0.00000 0.00002 0.00002 -0.00011 -0.00011 -0.00011 0.00003 0.00003 0.00003 2.54387 2.55556 2.99414 2.81725 2.57273 2.44352 2.92863 2.07236 2.08216 2.92069 2.07346 2.07647 2.07994 2.74369 2.07285 2.58539 2.69442 2.63047 2.63520 2.63195 2.05972 2.62995 2.06167 2.63426 2.06279 2.63581 2.06278 2.06307 2.50972 2.29276 2.30479 3.12053 2.06170 2.76099 2.78252 2.30371 2.52630 2.28498 2.52822 2.67144 2.66656 2.07090 2.07867 2.08155 2.07128 2.07891 2.07906 1.78669 2.19783 2.28249 1.93118 2.40810 1.94260 1.75901 1.95644 1.92619 1.97600 1.95930 1.88585 1.85200 1.97037 1.89296 1.95883 1.88755 1.89933 1.97730 1.77085 1.97920 1.91831 1.89398 1.92105 1.90767 2.37542 1.98465 1.80231 1.98432 2.21201 2.07676 2.10236 2.06473 2.11607 2.07782 2.09273 2.11259 2.08020 2.08071 2.12226 2.10005 2.08569 2.09744 2.09721 2.08793 2.09800 2.09493 2.09418 2.09407 1.69954 2.02337 1.94032 1.84600 1.87066 2.04071 1.66696 1.70335 1.74777 1.98305 1.97157 2.23044 2.14467 2.00918 2.12891 2.14456 1.99145 2.14588 2.02335 2.03544 1.85476 1.94394 1.93996 1.92272 1.91051 1.89188 1.85440 1.93739 1.93975 1.92133 1.92172 1.88950 2.87041 3.24051 -0.04520 -2.97885 2.92078 -0.01287 0.03874 3.02530 -2.91493 0.07163 -1.65148 2.68444 0.29785 1.26281 -0.68445 -3.07104 0.33478 2.44126 -1.73897 -2.74448 -0.63801 1.46496 -3.05729 -0.07269 0.03953 3.02413 3.06502 -0.01397 -0.46099 -2.61355 1.56342 -2.55349 1.57714 -0.52907 1.58859 -0.56397 -2.67018 -1.63026 0.42485 2.48407 0.52953 2.58464 -1.63932 2.62485 -1.60322 0.45600 2.70005 -0.22709 -1.48581 1.87023 0.59930 -2.32784 -0.01635 -3.01600 0.97431 -2.15916 -2.32965 0.82007 -3.11881 0.01234 0.01442 -3.13762 3.12623 -0.01004 -0.00717 3.13975 -0.01058 3.13311 3.14158 0.00208 -0.00398 -3.13458 3.13215 0.00155 -0.00031 3.13891 3.13917 -0.00479 0.00768 -3.13154 3.13822 -0.00100 -0.94582 1.03947 -2.93913 1.09440 3.07969 -0.89891 -2.90448 -0.91918 1.38540 -1.35684 1.75390 0.37874 -2.79371 3.02119 -0.15126 1.82892 -1.25941 0.07540 -3.01294 -2.56974 0.62511 -3.11713 -0.00608 3.10567 0.01738 3.13347 -1.06103 1.04300 -3.07232 -0.97806 1.13359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000407 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.678692e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 27 30 30 30 32 32 33 33 36 37 38 38 38 42 42 42 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 37 35 36 42 38 39 40 41 43 44 45 1.3462 1.3523 1.5844 1.4908 1.3614 1.2931 1.5498 1.0966 1.1018 1.5456 1.0972 1.0988 1.1007 1.4519 1.0969 1.3681 1.4258 1.392 1.3945 1.3928 1.09 1.3917 1.091 1.394 1.0916 1.3948 1.0916 1.0917 1.3281 1.2133 1.2196 1.6513 1.091 1.4611 1.4724 1.2191 1.3369 1.2092 1.3379 1.4137 1.4111 1.0959 1.1 1.1015 1.0961 1.1001 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 27 27 27 31 31 32 30 30 34 30 30 35 33 32 37 37 37 39 39 40 36 36 36 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 33 33 33 36 37 38 38 38 38 38 38 42 42 42 42 42 42 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 31 32 33 32 33 33 34 37 37 35 36 36 42 38 39 40 41 40 41 41 43 44 45 44 45 45 102.3698 125.9268 130.7766 110.6482 137.9741 111.3028 100.784 112.0956 110.3629 113.2164 112.2596 108.0514 106.1117 112.894 108.4586 112.2327 108.1488 108.8233 113.2907 101.4621 113.3999 109.911 108.5172 110.0681 109.3013 136.1017 113.7118 103.2646 113.6935 126.7387 118.9896 120.4564 118.2999 121.242 119.0504 119.9044 121.0424 119.1865 119.216 121.5968 120.3241 119.5013 120.1745 120.1609 119.6295 120.2066 120.0308 119.9876 119.9814 97.3771 115.9294 111.1723 105.768 107.1815 116.9243 95.5096 97.5948 100.1392 113.6208 112.9623 127.7949 122.8807 115.1172 121.9777 122.8744 114.1017 122.9497 115.9292 116.622 106.27 111.3795 111.1516 110.164 109.464 108.3966 106.2494 111.0043 111.1395 110.084 110.1062 108.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 26 27 30 2 -1 164.4639 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 28 28 28 29 29 29 27 27 31 31 33 33 27 27 31 31 32 32 30 34 30 35 33 33 33 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 30 30 30 32 32 33 33 36 36 36 37 37 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 37 37 36 36 42 42 42 38 38 2 5 2 5 11 15 11 15 27 28 29 27 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 31 32 33 31 32 33 31 32 33 34 37 34 37 34 37 35 36 35 36 35 36 38 38 42 42 43 44 45 39 40 -2.5896 -170.676 167.3496 -0.7368 2.2192 173.3358 -167.0144 4.1022 -94.6232 153.8071 17.0661 72.3542 -39.2154 -175.9565 19.1815 139.8736 -99.6354 -157.2468 -36.5548 83.9362 -175.1699 -4.1643 2.2644 173.2701 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0373849887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.9998999999999 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0.2508252 0.2339593 0.1414800 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= 463 463 463 463 463 MxSgAt= 45 MxSgA2= 45. 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= 464 463 464 464 464 MxSgAt= 45 MxSgA2= 45. 1 0.7710 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13635 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 6.19D-14 1.00D-09 XBig12= 2.34D-01 9.41D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.19D-14 1.00D-09 XBig12= 3.40D-02 3.60D-02. 132 vectors produced by pass 2 Test12= 6.19D-14 1.00D-09 XBig12= 1.47D-03 6.31D-03. 132 vectors produced by pass 3 Test12= 6.19D-14 1.00D-09 XBig12= 3.14D-05 8.00D-04. 132 vectors produced by pass 4 Test12= 6.19D-14 1.00D-09 XBig12= 4.59D-07 6.15D-05. 132 vectors produced by pass 5 Test12= 6.19D-14 1.00D-09 XBig12= 5.01D-09 6.46D-06. 132 vectors produced by pass 6 Test12= 6.19D-14 1.00D-09 XBig12= 4.45D-11 5.77D-07. 82 vectors produced by pass 7 Test12= 6.19D-14 1.00D-09 XBig12= 4.00D-13 4.80D-08. 15 vectors produced by pass 8 Test12= 6.19D-14 1.00D-09 XBig12= 3.54D-15 3.94D-09. 1 vectors produced by pass 9 Test12= 6.19D-14 1.00D-09 XBig12= 7.86D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 1022 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 289.979 24.669 242.244 -17.808 16.463 251.177 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 43 44 45 C C C C C H H H H N N N H H C C C C H C H C H H H B H H H C H C C O O O O C H H H C H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.02759 -0.01093 0.00080 0.00058 -0.00395 -0.00063 -0.00087 -0.00002 0.00208 0.03781 0.02127 0.06717 -0.00003 0.00196 -0.01135 0.01055 0.00867 -0.00697 -0.00073 -0.00682 -0.00067 0.00889 0.00037 0.00035 -0.00069 0.13227 -0.00475 -0.00089 -0.00191 0.14995 -0.00532 -0.02108 -0.02324 0.02293 0.01864 -0.00159 -0.00069 -0.00042 0.00002 0.00032 0.00052 -0.00052 0.00001 0.00035 0.00029 -31.01292 -12.29269 0.89826 0.65263 -4.43570 -2.81025 -3.89367 -0.07648 9.27987 12.21762 6.87341 21.70253 -0.12885 8.78088 -12.75550 11.86231 9.74353 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-0.003355768 -0.002224944 -0.004806999 0.000452485 0.001846664 -0.006637514 0.022183086 -0.005697455 0.020598075 -0.000262753 0.000603832 -0.001354536 -0.022336247 -0.015489242 0.006101752 -0.006823074 0.028301119 0.003525483 0.005657887 0.008529650 0.002597087 -0.002044585 -0.011953934 0.002321189 0.008843021 -0.010848432 -0.006269360 0.013992641 0.001943158 -0.007486925 -0.006356225 -0.003662394 0.000720111 0.000925717 -0.000251057 -0.000642008 0.000552100 0.000791740 0.000669954 0.000186804 0.000671355 0.000021478 -0.002307629 0.007219323 0.000998977 0.000773997 -0.000443552 -0.000647788 -0.000211178 -0.000767760 -0.000005860 0.000070722 -0.001099373 0.000601889 0.106180825 0.017034217 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7617 0.7586 0.7584 0.7586 0.7580 0.7582 0.7586 0.7580 0.7583 0.7582 0.7582 0.7578 0.7582 0.7580 0.7579 0.7579 0.7584 0.7583 0.7581 0.7582 0.7581 0.7583 0.7582 0.7582 0.7581 0.7580 0.7581 0.7581 0.7582 0.7581 0.7581 0.7580 0.7583 0.7582 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7582 0.7582 0.7581 0.7581 0.7581 0.7581 0.7582 0.7582 0.7582 0.7581 0.7581 0.7581 0.7582 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 0.7581 open 1 1 1 -1111.13675800878 -1111.13676536800 -0.000007359217 -1111.13676578290 -0.000000414905 -1111.13676581632 -0.000000033418 -1111.13676583032 -0.000000013995 -1111.13676583104 -0.000000000721 -1111.13676583130 -0.000000000266 -1111.13676583134 -0.000000000035 -1111.13676583 8 0.7581 1.100252320836e+03 -6.866038111254e+03 2.514425964800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572419936 LenY= 1572203246 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. 0.7581 (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 43 44 45 C C C C C H H H H N N N H H C C C C H C H C H H H B H H H C H C C O O O O C H H H C H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.01177 -0.00225 0.00014 -0.00024 -0.00133 -0.00009 -0.00023 -0.00002 0.00039 0.01256 0.00415 0.01209 -0.00000 0.00027 -0.00240 0.00101 0.00144 -0.00067 -0.00007 -0.00058 -0.00009 0.00074 0.00006 0.00005 -0.00006 0.06763 0.01475 -0.00244 -0.00159 0.19325 -0.00850 -0.03235 -0.03490 0.02699 0.03041 -0.00411 0.00362 -0.00143 0.00000 0.00068 0.00080 -0.00056 0.00002 0.00049 0.00037 -13.23267 -2.52839 0.16016 -0.26860 -1.49471 -0.41288 -1.02189 -0.10857 1.72558 4.05854 1.34245 3.90480 -0.01722 1.18640 -2.69568 1.13220 1.61956 -0.75470 -0.31545 -0.65185 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;38,42,30,32,33,34,35,37,36/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,13.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;s26;;s30;s30;s30;s32;s33;s33;s32;s37;s38;s38;s38;s36;s42;s42;s42;/rC:.638,-1.0294,1.2169;.5845,-2.9197,.0761;-.1876,-4.1628,-.2085;-1.567,-3.7913,.3924;-1.2864,-2.7483,1.4979;-.2294,-4.3858,-1.2814;.2715,-5.0246,.3018;-2.1154,-4.6622,.7729;-1.1714,-3.1941,2.4977;-.02,-2.1927,1.0557;1.632,-2.3139,-.3799;1.6617,-1.152,.3418;-2.1684,-3.3077,-.3897;-2.0451,-1.9581,1.554;2.6124,-.1475,-.0047;3.3738,.4736,.9813;2.7486,.1985,-1.3487;4.2742,1.4703,.6131;3.2523,.1835,2.0249;3.6579,1.1897,-1.7056;2.1363,-.3108,-2.0944;4.4176,1.8294,-.7262;4.8692,1.9677,1.3812;3.7656,1.4709,-2.7549;5.1232,2.6131,-1.0085;.1231,.2239,2.0381;-.4158,.8851,1.0201;.9823,.9533,2.4872;-.7869,-.0852,2.7891;-.8688,1.3675,-.4928;.1213,1.2593,-.9381;-1.7685,.255,-.7888;-1.2265,2.7698,-.2215;-1.37,-.8483,-1.1202;-.5229,3.7001,-.5402;-2.3653,2.9202,.4644;-3.0696,.5211,-.6348;-3.9657,-.5403,-.8828;-4.9733,-.1221,-.779;-3.8287,-.9529,-1.8932;-3.8292,-1.3544,-.1535;-2.7224,4.2498,.7856;-3.6708,4.1893,1.3317;-1.954,4.7236,1.4144;-2.8472,4.8576,-.1229; 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 43 44 45 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 27 30 30 30 32 32 33 33 36 37 38 38 38 42 42 42 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 37 35 36 42 38 39 40 41 43 44 45 1.3462 1.3523 1.5844 1.4908 1.3614 1.2931 1.5498 1.0966 1.1018 1.5456 1.0972 1.0988 1.1007 1.4519 1.0969 1.3681 1.4258 1.392 1.3945 1.3928 1.09 1.3917 1.091 1.394 1.0916 1.3948 1.0916 1.0917 1.3281 1.2133 1.2196 1.6513 1.091 1.4611 1.4724 1.2191 1.3369 1.2092 1.3379 1.4137 1.4111 1.0959 1.1 1.1015 1.0961 1.1001 1.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 27 27 27 31 31 32 30 30 34 30 30 35 33 32 37 37 37 39 39 40 36 36 36 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 33 33 33 36 37 38 38 38 38 38 38 42 42 42 42 42 42 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 31 32 33 32 33 33 34 37 37 35 36 36 42 38 39 40 41 40 41 41 43 44 45 44 45 45 102.3698 125.9268 130.7766 110.6482 137.9741 111.3028 100.784 112.0956 110.3629 113.2164 112.2596 108.0514 106.1117 112.894 108.4586 112.2327 108.1488 108.8233 113.2907 101.4621 113.3999 109.911 108.5172 110.0681 109.3013 136.1017 113.7118 103.2646 113.6935 126.7387 118.9896 120.4564 118.2999 121.242 119.0504 119.9044 121.0424 119.1865 119.216 121.5968 120.3241 119.5013 120.1745 120.1609 119.6295 120.2066 120.0308 119.9876 119.9814 97.3771 115.9294 111.1723 105.768 107.1815 116.9243 95.5096 97.5948 100.1392 113.6208 112.9623 127.7949 122.8807 115.1172 121.9777 122.8744 114.1017 122.9497 115.9292 116.622 106.27 111.3795 111.1516 110.164 109.464 108.3966 106.2494 111.0043 111.1395 110.084 110.1062 108.2606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 26 26 27 27 30 30 2 2 -1 -2 164.4639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.667 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 28 28 28 29 29 29 27 27 31 31 33 33 27 27 31 31 32 32 30 34 30 35 33 33 33 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 30 30 30 32 32 33 33 36 36 36 37 37 37 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 37 37 36 36 42 42 42 38 38 38 2 5 2 5 11 15 11 15 27 28 29 27 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 31 32 33 31 32 33 31 32 33 34 37 34 37 34 37 35 36 35 36 35 36 38 38 42 42 43 44 45 39 40 41 -2.5896 -170.676 167.3496 -0.7368 2.2192 173.3358 -167.0144 4.1022 -94.6232 153.8071 17.0661 72.3542 -39.2154 -175.9565 19.1815 139.8736 -99.6354 -157.2468 -36.5548 83.9362 -175.1699 -4.1643 2.2644 173.2701 175.6123 -0.8003 -26.4135 -149.746 89.5771 -146.3047 90.3628 -30.3141 91.0191 -32.3135 -152.9903 -93.4065 24.3429 142.3277 30.3406 148.0899 -93.9253 150.3936 -91.857 26.1278 154.7015 -13.0121 -85.1306 107.1558 34.3374 -133.3763 -0.9367 -172.8033 55.8287 -123.7055 -133.4747 46.9911 -178.6944 0.7075 0.8259 -179.7723 179.1197 -0.5748 -0.4107 179.8949 -0.6061 179.5138 179.9991 0.119 -0.2283 -179.5984 179.4586 0.0885 -0.0177 179.8465 179.8615 -0.2743 0.4403 -179.4239 179.8067 -0.0575 -54.1973 59.5522 -168.4054 62.698 176.4476 -51.5101 -166.421 -52.6715 79.3709 -77.7404 100.4924 21.7006 -160.0666 173.1028 -8.6644 104.7878 -72.1606 4.319 -172.6295 -147.2374 35.8142 -178.5989 -0.3485 177.9403 0.9945 179.5409 -60.7859 59.7659 -176.0323 -56.0402 64.948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01236 0.00116 0.00173 0.00199 0.00276 0.00295 0.00307 0.00513 0.00613 0.00836 0.00904 0.01093 0.01541 0.01817 0.01829 0.01886 0.01958 0.02009 0.02062 0.02239 0.02289 0.02342 0.02466 0.02611 0.02732 0.02816 0.02900 0.03030 0.03037 0.03419 0.03669 0.03879 0.04048 0.04093 0.04414 0.04459 0.04654 0.04889 0.05117 0.05261 0.05799 0.05917 0.06271 0.06554 0.06703 0.07090 0.07824 0.08228 0.08274 0.08459 0.08500 0.09061 0.09829 0.10405 0.10983 0.11297 0.11542 0.11759 0.12235 0.12419 0.12848 0.13307 0.13430 0.14843 0.17721 0.18608 0.18837 0.18950 0.18989 0.19061 0.19086 0.19516 0.19648 0.21188 0.21541 0.22448 0.22614 0.22938 0.23425 0.24550 0.25179 0.25407 0.25671 0.25783 0.26414 0.28344 0.28611 0.29088 0.30552 0.31624 0.33545 0.34005 0.34036 0.34394 0.34461 0.34491 0.34664 0.34845 0.35105 0.35154 0.35377 0.35458 0.35519 0.36070 0.36518 0.36553 0.36724 0.36877 0.36920 0.37095 0.37167 0.39719 0.40371 0.40642 0.42986 0.43564 0.43692 0.45864 0.47875 0.49840 0.49917 0.49961 0.50925 0.52975 0.53837 0.65935 0.81852 0.87574 0.90839 R32 R29 A82 D92 D101 1 0.81870 -0.27752 -0.19662 -0.14160 -0.13768 D10 D98 D95 D13 D93 Angle between quadratic step and forces= 77.57 degrees. 1 2 0.00029956 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.54387 2.55556 2.99413 2.81725 2.57273 2.44352 2.92863 2.07236 2.08216 2.92069 2.07346 2.07647 2.07994 2.74369 2.07285 2.58538 2.69442 2.63047 2.63520 2.63195 2.05972 2.62995 2.06167 2.63426 2.06279 2.63581 2.06278 2.06307 2.50970 2.29277 2.30479 3.12055 2.06170 2.76099 2.78252 2.30371 2.52631 2.28499 2.52822 2.67144 2.66656 2.07090 2.07867 2.08155 2.07128 2.07891 2.07906 1.78669 2.19784 2.28248 1.93118 2.40810 1.94260 1.75901 1.95644 1.92620 1.97600 1.95930 1.88585 1.85200 1.97037 1.89296 1.95883 1.88755 1.89933 1.97730 1.77085 1.97920 1.91831 1.89398 1.92105 1.90767 2.37542 1.98465 1.80231 1.98433 2.21201 2.07676 2.10236 2.06472 2.11607 2.07782 2.09273 2.11259 2.08020 2.08071 2.12227 2.10005 2.08569 2.09744 2.09720 2.08793 2.09800 2.09493 2.09418 2.09407 1.69955 2.02335 1.94032 1.84600 1.87067 2.04071 1.66696 1.70335 1.74776 1.98306 1.97156 2.23044 2.14467 2.00917 2.12891 2.14456 1.99145 2.14588 2.02335 2.03544 1.85476 1.94394 1.93996 1.92272 1.91051 1.89188 1.85440 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-0.00001 0.00008 0.00008 -0.00048 -0.00050 -0.00050 0.00013 0.00013 0.00013 2.54388 2.55556 2.99413 2.81725 2.57273 2.44352 2.92863 2.07236 2.08216 2.92068 2.07346 2.07647 2.07994 2.74369 2.07285 2.58539 2.69442 2.63047 2.63520 2.63195 2.05972 2.62995 2.06167 2.63426 2.06279 2.63581 2.06278 2.06307 2.50973 2.29276 2.30479 3.12058 2.06170 2.76098 2.78252 2.30371 2.52631 2.28498 2.52822 2.67144 2.66656 2.07090 2.07867 2.08155 2.07128 2.07891 2.07905 1.78669 2.19778 2.28253 1.93118 2.40809 1.94261 1.75902 1.95643 1.92619 1.97599 1.95931 1.88585 1.85200 1.97037 1.89297 1.95883 1.88754 1.89933 1.97730 1.77085 1.97919 1.91831 1.89399 1.92104 1.90766 2.37543 1.98464 1.80231 1.98432 2.21201 2.07677 2.10236 2.06473 2.11607 2.07782 2.09273 2.11258 2.08020 2.08072 2.12226 2.10005 2.08569 2.09744 2.09721 2.08793 2.09800 2.09493 2.09418 2.09407 1.69950 2.02340 1.94030 1.84601 1.87068 2.04072 1.66699 1.70339 1.74776 1.98304 1.97157 2.23042 2.14467 2.00917 2.12891 2.14457 1.99144 2.14588 2.02335 2.03543 1.85476 1.94394 1.93996 1.92273 1.91051 1.89188 1.85440 1.93738 1.93976 1.92132 1.92173 1.88950 2.87039 3.24051 -0.04522 -2.97885 2.92073 -0.01291 0.03874 3.02535 -2.91487 0.07174 -1.65138 2.68456 0.29795 1.26285 -0.68439 -3.07101 0.33476 2.44123 -1.73900 -2.74451 -0.63804 1.46492 -3.05728 -0.07268 0.03955 3.02414 3.06501 -0.01399 -0.46097 -2.61353 1.56345 -2.55346 1.57717 -0.52904 1.58862 -0.56394 -2.67015 -1.63029 0.42483 2.48405 0.52950 2.58462 -1.63935 2.62482 -1.60325 0.45597 2.70005 -0.22708 -1.48580 1.87025 0.59931 -2.32782 -0.01634 -3.01604 0.97416 -2.15933 -2.32974 0.81995 -3.11882 0.01235 0.01443 -3.13759 3.12624 -0.01004 -0.00718 3.13972 -0.01059 3.13311 3.14155 0.00206 -0.00398 -3.13459 3.13217 0.00156 -0.00031 3.13892 3.13917 -0.00479 0.00769 -3.13154 3.13823 -0.00100 -0.94567 1.03961 -2.93899 1.09456 3.07984 -0.89876 -2.90429 -0.91900 1.38558 -1.35693 1.75381 0.37869 -2.79376 3.02108 -0.15137 1.82910 -1.25924 0.07555 -3.01279 -2.56953 0.62532 -3.11714 -0.00609 3.10573 0.01744 3.13310 -1.06142 1.04261 -3.07221 -0.97795 1.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001088 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.473627e-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 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 20 20 22 26 26 26 27 30 30 30 32 32 33 33 36 37 38 38 38 42 42 42 10 12 26 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 37 35 36 42 38 39 40 41 43 44 45 1.3462 1.3523 1.5844 1.4908 1.3614 1.2931 1.5498 1.0966 1.1018 1.5456 1.0972 1.0988 1.1007 1.4519 1.0969 1.3681 1.4258 1.392 1.3945 1.3928 1.09 1.3917 1.091 1.394 1.0916 1.3948 1.0916 1.0917 1.3281 1.2133 1.2196 1.6513 1.091 1.4611 1.4724 1.2191 1.3369 1.2092 1.3379 1.4137 1.4111 1.0959 1.1 1.1015 1.0961 1.1001 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 27 27 28 27 27 27 31 31 32 30 30 34 30 30 35 33 32 37 37 37 39 39 40 36 36 36 43 43 44 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 32 32 32 33 33 33 36 37 38 38 38 38 38 38 42 42 42 42 42 42 12 26 26 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 29 28 29 29 31 32 33 32 33 33 34 37 37 35 36 36 42 38 39 40 41 40 41 41 43 44 45 44 45 45 102.3698 125.9268 130.7766 110.6482 137.9741 111.3028 100.784 112.0956 110.3629 113.2164 112.2596 108.0514 106.1117 112.894 108.4586 112.2327 108.1488 108.8233 113.2907 101.4621 113.3999 109.911 108.5172 110.0681 109.3013 136.1017 113.7118 103.2646 113.6935 126.7387 118.9896 120.4564 118.2999 121.242 119.0504 119.9044 121.0424 119.1865 119.216 121.5968 120.3241 119.5013 120.1745 120.1609 119.6295 120.2066 120.0308 119.9876 119.9814 97.3771 115.9294 111.1723 105.768 107.1815 116.9243 95.5096 97.5948 100.1392 113.6208 112.9623 127.7949 122.8807 115.1172 121.9777 122.8744 114.1017 122.9497 115.9292 116.622 106.27 111.3795 111.1516 110.164 109.464 108.3966 106.2494 111.0043 111.1395 110.084 110.1062 108.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 26 27 30 2 -1 164.4639 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 26 26 10 10 26 26 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 28 28 28 29 29 29 27 27 31 31 33 33 27 27 31 31 32 32 30 34 30 35 33 33 33 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 30 30 30 32 32 33 33 36 36 36 37 37 10 10 10 10 12 12 12 12 26 26 26 26 26 26 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 37 37 36 36 42 42 42 38 38 2 5 2 5 11 15 11 15 27 28 29 27 28 29 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 31 32 33 31 32 33 31 32 33 34 37 34 37 34 37 35 36 35 36 35 36 38 38 42 42 43 44 45 39 40 -2.5896 -170.676 167.3496 -0.7368 2.2192 173.3358 -167.0144 4.1022 -94.6232 153.8071 17.0661 72.3542 -39.2154 -175.9565 19.1815 139.8736 -99.6354 -157.2468 -36.5548 83.9362 -175.1699 -4.1643 2.2644 173.2701 175.6123 -0.8003 -26.4135 -149.746 89.5771 -146.3047 90.3628 -30.3141 91.0191 -32.3135 -152.9903 -93.4065 24.3429 142.3277 30.3406 148.0899 -93.9253 150.3936 -91.857 26.1278 154.7015 -13.0121 -85.1306 107.1558 34.3374 -133.3763 -0.9367 -172.8033 55.8287 -123.7055 -133.4747 46.9911 -178.6944 0.7075 0.8259 -179.7723 179.1197 -0.5748 -0.4107 179.8949 -0.6061 179.5138 179.9991 0.119 -0.2283 -179.5984 179.4586 0.0885 -0.0177 179.8465 179.8615 -0.2743 0.4403 -179.4239 179.8067 -0.0575 -54.1973 59.5522 -168.4054 62.698 176.4476 -51.5101 -166.421 -52.6715 79.3709 -77.7404 100.4924 21.7006 -160.0666 173.1028 -8.6644 104.7878 -72.1606 4.319 -172.6295 -147.2374 35.8142 -178.5989 -0.3485 177.9403 0.9945 179.5409 -60.7859 59.7659 -176.0323 -56.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 2.208432 0.000000 3.539947 1.490823 0.000000 3.629022 2.342843 1.549764 0.000000 2.595543 2.356113 2.473852 1.545560 0.000000 4.273109 2.157574 1.096644 2.223584 3.394630 0.000000 4.115007 2.140035 1.101833 2.215735 3.006585 1.779187 0.000000 4.579883 3.288064 2.220070 1.097227 2.208159 2.802361 2.459783 0.000000 3.098379 3.003765 3.038066 2.223835 1.100656 4.073016 3.202370 2.453912 0.000000 1.346157 1.361428 2.346800 2.321340 1.451899 3.211808 2.945051 3.251002 2.099504 0.000000 2.277620 1.293054 2.599715 3.607293 3.497390 2.927525 3.108590 4.570099 4.112657 2.191933 0.000000 1.352341 2.087001 3.575985 4.170517 3.546308 4.082763 4.114796 5.174347 4.104213 2.102601 1.368124 0.000000 3.955696 2.818906 2.165069 1.098820 2.157347 2.391071 3.062596 1.785868 3.056846 2.819185 3.928163 4.455537 0.000000 2.859195 3.166005 3.378932 2.222283 1.096903 4.150927 4.042081 2.815572 1.783676 2.098609 4.169797 3.982411 2.369532 0.000000 2.483664 3.435693 4.899437 5.559051 4.921712 5.260219 5.418522 6.583289 5.464535 3.498165 2.407400 1.425827 5.743822 5.234543 0.000000 3.130337 4.484789 5.966152 6.553429 5.688997 6.458867 6.349476 7.520008 6.034026 4.316528 3.557652 2.445947 6.847875 5.966997 1.391985 0.000000 3.541863 4.054148 5.379759 6.129793 5.750494 5.467079 6.011709 7.196215 6.455275 4.377660 2.915069 2.421329 6.114691 6.004661 1.394489 2.428116 0.000000 4.453667 5.759646 7.232845 7.864651 7.035610 7.626647 7.635568 8.857743 7.413662 5.661592 4.720957 3.711465 8.083411 7.250692 2.400045 1.392768 2.791709 0.000000 2.993096 4.532607 5.975913 6.456774 5.428901 6.628224 6.243314 7.338972 5.585732 4.158596 3.826981 2.673305 6.884973 5.733264 2.153707 1.089958 3.411100 2.166438 0.000000 4.752444 5.432082 6.758612 7.517478 7.086414 6.810170 7.356327 8.585980 7.759370 5.708999 4.258841 3.695989 7.476903 7.284102 2.402969 2.795244 1.391711 2.415545 3.885120 0.000000 3.704819 3.731621 4.877952 5.657938 5.528174 4.781546 5.607018 6.725484 6.351442 4.256010 2.684436 2.620593 5.515168 5.788598 2.149426 3.406840 1.090990 3.882418 4.296332 2.172131 0.000000 5.121902 6.155445 7.575079 8.286073 7.644456 7.780223 8.076127 9.331005 8.177126 6.248566 5.004653 4.198099 8.359295 7.830113 2.772561 2.417333 2.415152 1.393988 3.411113 1.394810 3.414183 0.000000 5.187776 6.629344 8.104421 8.693043 7.755387 8.570492 8.437807 9.649372 8.023669 6.428032 5.649211 4.593587 8.971840 7.952941 3.389373 2.151438 3.883287 1.091579 2.492423 3.406045 4.973963 2.159726 0.000000 5.639883 6.116404 7.338228 8.126043 7.836481 7.241002 7.983910 9.200286 8.586317 6.501734 4.951518 4.571087 7.977495 8.005505 3.392954 3.886815 2.151861 3.406126 4.976680 1.091576 2.503063 2.160803 4.309539 0.000000 6.191762 7.237957 8.646270 9.366900 8.724140 8.815387 9.142813 10.416394 9.254138 7.335507 6.071238 5.289748 9.413112 8.879597 3.864269 3.405530 3.403723 2.157859 4.313359 2.158532 4.318631 1.091727 2.488318 2.489561 0.000000 1.584427 3.734208 4.938285 4.656880 3.333521 5.691503 5.530269 5.521369 3.683635 2.612565 3.816283 2.671716 4.859749 3.113881 3.241620 3.427300 4.285425 4.562496 3.129506 5.238671 4.627786 5.353722 5.098864 6.147830 6.323927 0.000000 2.194212 4.045729 5.200244 4.856773 3.766692 5.754534 5.992765 5.807113 4.403820 3.103301 4.048080 2.987594 4.758018 3.320155 3.359538 3.812023 4.012001 4.743839 3.867336 4.910943 4.200389 5.225218 5.406788 5.663709 6.146701 1.328078 0.000000 2.379833 4.579480 5.900007 5.779159 4.452831 6.646625 6.404468 6.638433 4.673233 3.598798 4.395143 3.081708 6.029909 4.302581 3.174739 2.866566 4.290029 3.823165 2.441134 4.979457 4.890894 4.784902 4.166590 5.957722 5.667674 1.213279 2.027701 0.000000 2.322463 4.156364 5.096226 4.481963 3.001475 5.947732 5.630745 5.174870 3.146090 2.834512 4.567350 3.622599 4.732629 2.572194 4.400553 4.570747 5.449940 5.724479 4.119627 6.448592 5.695968 6.565824 6.179674 7.340443 7.525448 1.219644 2.051411 2.073571 0.000000 3.307347 4.562367 5.579264 5.280549 4.590976 5.842191 6.541440 6.285940 5.462793 3.973982 4.451858 3.667067 4.853499 4.078288 3.827797 4.579449 3.896727 5.261537 4.972290 4.689701 3.796313 5.311651 6.066023 5.158006 6.141809 2.949066 1.651324 3.532497 3.589911 0.000000 3.185764 4.325126 5.479624 5.489014 4.896601 5.666418 6.406813 6.557008 5.771302 3.988842 3.919359 3.134472 5.138143 4.610351 3.009268 3.857448 2.862942 4.438126 4.442914 3.619568 2.803966 4.339107 5.331355 4.077517 5.182369 3.151155 2.064730 3.545090 4.064988 1.091003 0.000000 3.385880 4.045215 4.727898 4.220075 3.805508 4.914194 5.764215 5.170949 4.801469 3.528532 4.281377 3.876135 3.607219 3.234703 4.468742 5.442843 4.552037 6.321134 5.755934 5.582142 4.155978 6.383623 7.190399 5.997502 7.287336 3.401564 2.345055 4.334412 3.725663 1.461050 2.145305 0.000000 4.469843 5.978151 7.009973 6.598559 5.780095 7.302098 7.954297 7.550738 6.554731 5.264277 5.834389 4.902989 6.152304 5.116183 4.826478 5.280353 4.866600 5.713425 5.638679 5.343842 4.930128 5.744148 6.353725 5.746855 6.400254 3.661798 2.398133 3.938985 4.172228 1.472445 2.147513 2.634307 0.000000 3.086580 3.088973 3.635182 3.314817 3.235990 3.720315 4.707228 4.322618 4.316386 2.892050 3.421666 3.379466 2.686872 2.973007 4.194677 5.354194 4.255674 6.343288 5.685257 5.456761 3.678563 6.389185 7.288007 5.867285 7.359102 3.654313 2.914882 4.668297 4.025540 2.356843 2.588305 1.219069 3.730844 0.000000 5.177197 6.739976 7.876979 7.621092 6.805783 8.125132 8.801169 8.613260 7.561639 6.125686 6.390418 5.393779 7.199917 6.222347 4.992066 5.282949 4.859812 5.414275 5.761761 5.013900 5.057089 5.286101 5.980612 5.316537 5.768859 4.375929 3.220283 4.356095 5.047939 2.358600 2.555563 3.671745 1.209162 4.662860 0.000000 5.018538 6.554118 7.440686 6.759241 5.862124 7.809516 8.372572 7.592842 6.553165 5.656089 6.639815 5.728391 6.289277 5.008765 5.865872 6.260199 6.070188 6.797593 6.440612 6.631920 6.103372 6.972456 7.354283 7.074756 7.638170 3.992301 2.872485 4.377969 4.114297 2.359428 3.302881 3.004994 1.337878 4.207602 2.238692 0.000000 4.424802 5.069167 5.515938 4.680768 4.291513 5.706341 6.541778 5.455141 5.217059 4.418314 5.496052 5.112500 3.940978 3.462170 5.755785 6.643105 5.870668 7.509274 6.866856 6.844899 5.470215 7.601169 8.317524 7.219161 8.463950 4.174392 3.148646 5.133359 4.159410 2.362212 3.289192 1.336863 2.936731 2.235958 4.074381 2.731353 0.000000 5.083502 5.223522 5.277339 4.236603 4.209724 5.376463 6.282205 4.811959 5.126232 4.696372 5.893406 5.791477 3.336371 3.411287 6.648087 7.640083 6.770846 8.612556 7.815241 7.860612 6.225305 8.713184 9.458942 8.205004 9.621263 5.082693 4.272601 6.170152 4.877956 3.658240 4.466026 2.338584 4.347113 2.624657 5.472786 4.043764 1.411082 0.000000 6.024372 6.280649 6.289244 5.141778 5.066975 6.398116 7.260206 5.584662 5.884524 5.673393 6.970828 6.807312 4.262210 4.169871 7.625155 8.551417 7.749484 9.486270 8.695677 8.779336 7.232672 9.591642 10.291167 9.099970 10.462969 5.833367 5.002211 6.877009 5.500689 4.375801 5.280959 3.226874 4.765717 3.691539 5.871285 4.195660 2.014585 1.095871 0.000000 5.443385 5.217577 5.137970 4.289060 4.602924 5.011383 6.181322 4.878784 5.600397 4.973816 5.827656 5.931238 3.249897 4.009396 6.760452 7.885055 6.699486 8.821051 8.172157 7.789458 6.002821 8.780943 9.741983 8.018143 9.676629 5.697114 4.849176 6.779990 5.650629 4.013333 4.627003 2.631231 4.839936 2.579498 5.865996 4.764651 2.081534 1.099985 1.800541 0.000000 4.683957 4.688682 4.599010 3.369576 3.337057 4.839444 5.522113 3.838873 4.180541 4.083417 5.549443 5.516910 2.574727 2.542236 6.555423 7.517469 6.863490 8.615787 7.566905 8.058457 6.359495 8.858580 9.436855 8.510609 9.829484 4.786905 4.247867 5.953940 4.418700 4.035835 4.801437 2.690808 4.877267 2.690436 6.052206 4.560433 2.079948 1.101508 1.794075 1.785513 0.000000 6.272847 7.927189 8.842207 8.133218 7.179357 9.222900 9.757702 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6.149108 2.629805 2.079320 4.806722 6.085462 6.116162 6.832123 6.551067 1.100110 1.799931 0.000000 6.971310 8.503085 9.404673 8.758338 7.931795 9.676588 10.371381 9.589852 8.631642 7.686891 8.459316 7.527382 8.197778 7.064648 7.407607 7.690260 7.383996 7.920268 7.978979 7.633797 7.445444 7.893799 8.375991 7.882049 8.327682 5.913028 4.795771 6.059828 6.095521 4.028921 4.735484 4.773952 2.644886 5.977856 2.629913 2.081029 4.372299 5.564737 5.454181 6.153047 6.289237 1.100190 1.800241 1.783016 0.000000 C16H21BN3O4(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 0 0 0 308.9998999999999 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;38,42,30,32,33,34,35,37,36/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,13.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;s26;;s30;s30;s30;s32;s33;s33;s32;s37;s38;s38;s38;s36;s42;s42;s42;/rC:.6375,-1.059,1.1472;.734,-2.8781,-.1013;.0528,-4.1503,-.4755;-1.3603,-3.9063,.1122;-1.1727,-2.9142,1.2823;.0478,-4.312,-1.5602;.5582,-5.0087,-.0047;-1.8567,-4.8323,.4286;-1.0485,-3.4096,2.2573;.0623,-2.2514,.9035;1.7475,-2.179,-.4963;1.6847,-1.0622,.2915;-1.9768,-3.418,-.6552;-1.9836,-2.1802,1.3654;2.5728,.0213,.0264;3.2707,.6317,1.0646;2.7128,.454,-1.2918;4.1096,1.7054,.7762;3.1477,.2733,2.0866;3.5607,1.5222,-1.5691;2.1512,-.0495,-2.0801;4.2558,2.1515,-.5364;4.6542,2.1947,1.5858;3.6706,1.8712,-2.5975;4.9129,2.9952,-.756;.0232,.1072,2.0264;-.5379,.7904,1.0354;.8223,.8637,2.5374;-.8791,-.3047,2.7361;-.9914,1.3304,-.4578;.0126,1.3139,-.8845;-1.8084,.1806,-.839;-1.4477,2.6877,-.1151;-1.3302,-.8727,-1.2235;-.8017,3.6794,-.3627;-2.6077,2.7223,.5506;-3.1272,.3511,-.7014;-3.945,-.7504,-1.0317;-4.9802,-.4062,-.9283;-3.7602,-1.0929,-2.0605;-3.7691,-1.5954,-.3472;-3.0595,4.0043,.939;-4.0127,3.8495,1.4576;-2.3375,4.4896,1.6123;-3.2063,4.6551,.0641; 0.2508252 0.2339593 0.1414800 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13593 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.19D-14 1.00D-09 XBig12= 2.09D+02 4.09D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.19D-14 1.00D-09 XBig12= 2.82D+01 7.18D-01. 135 vectors produced by pass 2 Test12= 6.19D-14 1.00D-09 XBig12= 7.57D-01 1.90D-01. 135 vectors produced by pass 3 Test12= 6.19D-14 1.00D-09 XBig12= 1.64D-02 1.73D-02. 135 vectors produced by pass 4 Test12= 6.19D-14 1.00D-09 XBig12= 2.28D-04 1.33D-03. 135 vectors produced by pass 5 Test12= 6.19D-14 1.00D-09 XBig12= 2.11D-06 1.23D-04. 135 vectors produced by pass 6 Test12= 6.19D-14 1.00D-09 XBig12= 1.77D-08 1.10D-05. 79 vectors produced by pass 7 Test12= 6.19D-14 1.00D-09 XBig12= 1.52D-10 6.52D-07. 13 vectors produced by pass 8 Test12= 6.19D-14 1.00D-09 XBig12= 1.30D-12 7.45D-08. 3 vectors produced by pass 9 Test12= 6.19D-14 1.00D-09 XBig12= 1.27D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1040 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.976 26.731 244.920 1.489 -3.754 189.358 228.078 30.160 251.568 -5.709 -0.941 234.823 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 43 44 45 C C C C C H H H H N N N H H C C C C H C H C H H H B H H H C H C C O O O O C H H H C H H H 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.01177 -0.00225 0.00014 -0.00024 -0.00133 -0.00009 -0.00023 -0.00002 0.00039 0.01256 0.00415 0.01209 -0.00000 0.00027 -0.00240 0.00101 0.00144 -0.00067 -0.00007 -0.00058 -0.00009 0.00074 0.00006 0.00005 -0.00006 0.06763 0.01475 -0.00244 -0.00159 0.19325 -0.00850 -0.03235 -0.03490 0.02699 0.03041 -0.00411 0.00362 -0.00143 0.00000 0.00068 0.00080 -0.00056 0.00002 0.00049 0.00037 -13.23279 -2.52837 0.16015 -0.26859 -1.49473 -0.41288 -1.02189 -0.10857 1.72560 4.05858 1.34244 3.90482 -0.01722 1.18642 -2.69569 1.13221 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0.693147 0.235801e+09 8.372546 19.278499 0.952499e+07 6.978865 16.069430 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4713 -5.2781 -0.3455 5.4902 -123.9978 -126.3469 -142.3351 9.8036 1.5009 -2.1211 6.8955 4.5463 -11.4418 9.8036 1.5009 -2.1211 -82.2648 -84.4641 -42.8104 -44.5475 50.7537 -1.6638 -4.0749 4.9167 22.9094 -13.1977 -4677.8087 -4257.5250 -1051.4402 124.6969 79.8101 -85.4864 65.2117 8.2780 -11.5658 -1380.7309 -922.1962 -877.0315 13.5694 -51.2298 8.7135 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -1111.1367658 0.758142 0. 0.750054 4.462E-9 1.185E-6 0.3606781 0.3838456 -1110.7529203 -1110.7519761 -1110.8324725 6.1152184,2.1867094,-8.3019278,7.0953851,0.2485307,-2.436626 C01 [X(C16H21B1N3O4)] -0.7171196 -2.0374982 -0.0014599 0.6327978 0.0167411 -0.1666612 -0.180981 0.819265 -0.0523066 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AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;38,42,30,32,33,34,35,37,36/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,13.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;s26;;s30;s30;s30;s32;s33;s33;s32;s37;s38;s38;s38;s36;s42;s42;s42;/rC:.638,-1.0294,1.2169;.5845,-2.9197,.0761;-.1876,-4.1628,-.2085;-1.567,-3.7913,.3924;-1.2864,-2.7483,1.4979;-.2294,-4.3858,-1.2814;.2715,-5.0246,.3018;-2.1154,-4.6622,.7729;-1.1714,-3.1941,2.4977;-.02,-2.1927,1.0557;1.632,-2.3139,-.3799;1.6617,-1.152,.3418;-2.1684,-3.3077,-.3897;-2.0451,-1.9581,1.554;2.6124,-.1475,-.0047;3.3738,.4736,.9813;2.7486,.1985,-1.3487;4.2742,1.4703,.6131;3.2523,.1835,2.0249;3.6579,1.1897,-1.7056;2.1363,-.3108,-2.0944;4.4176,1.8294,-.7262;4.8692,1.9677,1.3812;3.7656,1.4709,-2.7549;5.1232,2.6131,-1.0085;.1231,.2239,2.0381;-.4158,.8851,1.0201;.9823,.9533,2.4872;-.7869,-.0852,2.7891;-.8688,1.3675,-.4928;.1213,1.2593,-.9381;-1.7685,.255,-.7888;-1.2265,2.7698,-.2215;-1.37,-.8483,-1.1202;-.5229,3.7001,-.5402;-2.3653,2.9202,.4644;-3.0696,.5211,-.6348;-3.9657,-.5403,-.8828;-4.9733,-.1221,-.779;-3.8287,-.9529,-1.8932;-3.8292,-1.3544,-.1535;-2.7224,4.2498,.7856;-3.6708,4.1893,1.3317;-1.954,4.7236,1.4144;-2.8472,4.8576,-.1229; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C16H21BN3O4)] 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 0 0 0 308.9998999999999 AuxInfo=1/0/N:22,18,20,4,16,17,3,5,15,2,1,26,11,10,12;38,42,30,32,33,34,35,37,36/E:(2,3)(5,6);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.4,13.2;3.3,4.3,5.3,6.1,7.1/rA:45nC3C3CCCHHHHNN2NHHC3C3C3C3HC3HC3HHHB4HHHC3HC3C3O1O1OOCHHHCHHH/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s1;s26;s26;s26;;s30;s30;s30;s32;s33;s33;s32;s37;s38;s38;s38;s36;s42;s42;s42;/rC:.638,-1.0294,1.2169;.5845,-2.9197,.0761;-.1876,-4.1628,-.2085;-1.567,-3.7913,.3924;-1.2864,-2.7483,1.4979;-.2294,-4.3858,-1.2814;.2715,-5.0246,.3018;-2.1154,-4.6622,.7729;-1.1714,-3.1941,2.4977;-.02,-2.1927,1.0557;1.632,-2.3139,-.3799;1.6617,-1.152,.3418;-2.1684,-3.3077,-.3897;-2.0451,-1.9581,1.554;2.6124,-.1475,-.0047;3.3738,.4736,.9813;2.7486,.1985,-1.3487;4.2742,1.4703,.6131;3.2523,.1835,2.0249;3.6579,1.1897,-1.7056;2.1363,-.3108,-2.0944;4.4176,1.8294,-.7262;4.8692,1.9677,1.3812;3.7656,1.4709,-2.7549;5.1232,2.6131,-1.0085;.1231,.2239,2.0381;-.4158,.8851,1.0201;.9823,.9533,2.4872;-.7869,-.0852,2.7891;-.8688,1.3675,-.4928;.1213,1.2593,-.9381;-1.7685,.255,-.7888;-1.2265,2.7698,-.2215;-1.37,-.8483,-1.1202;-.5229,3.7001,-.5402;-2.3653,2.9202,.4644;-3.0696,.5211,-.6348;-3.9657,-.5403,-.8828;-4.9733,-.1221,-.779;-3.8287,-.9529,-1.8932;-3.8292,-1.3544,-.1535;-2.7224,4.2498,.7856;-3.6708,4.1893,1.3317;-1.954,4.7236,1.4144;-2.8472,4.8576,-.1229; chk=39_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "39_2COOMe_TS.chk" 0.000000 2.208432 0.000000 3.539947 1.490823 0.000000 3.629022 2.342843 1.549764 0.000000 2.595543 2.356113 2.473852 1.545560 0.000000 4.273109 2.157574 1.096644 2.223584 3.394630 0.000000 4.115007 2.140035 1.101833 2.215735 3.006585 1.779187 0.000000 4.579883 3.288064 2.220070 1.097227 2.208159 2.802361 2.459783 0.000000 3.098379 3.003765 3.038066 2.223835 1.100656 4.073016 3.202370 2.453912 0.000000 1.346157 1.361428 2.346800 2.321340 1.451899 3.211808 2.945051 3.251002 2.099504 0.000000 2.277620 1.293054 2.599715 3.607293 3.497390 2.927525 3.108590 4.570099 4.112657 2.191933 0.000000 1.352341 2.087001 3.575985 4.170517 3.546308 4.082763 4.114796 5.174347 4.104213 2.102601 1.368124 0.000000 3.955696 2.818906 2.165069 1.098820 2.157347 2.391071 3.062596 1.785868 3.056846 2.819185 3.928163 4.455537 0.000000 2.859195 3.166005 3.378932 2.222283 1.096903 4.150927 4.042081 2.815572 1.783676 2.098609 4.169797 3.982411 2.369532 0.000000 2.483664 3.435693 4.899437 5.559051 4.921712 5.260219 5.418522 6.583289 5.464535 3.498165 2.407400 1.425827 5.743822 5.234543 0.000000 3.130337 4.484789 5.966152 6.553429 5.688997 6.458867 6.349476 7.520008 6.034026 4.316528 3.557652 2.445947 6.847875 5.966997 1.391985 0.000000 3.541863 4.054148 5.379759 6.129793 5.750494 5.467079 6.011709 7.196215 6.455275 4.377660 2.915069 2.421329 6.114691 6.004661 1.394489 2.428116 0.000000 4.453667 5.759646 7.232845 7.864651 7.035610 7.626647 7.635568 8.857743 7.413662 5.661592 4.720957 3.711465 8.083411 7.250692 2.400045 1.392768 2.791709 0.000000 2.993096 4.532607 5.975913 6.456774 5.428901 6.628224 6.243314 7.338972 5.585732 4.158596 3.826981 2.673305 6.884973 5.733264 2.153707 1.089958 3.411100 2.166438 0.000000 4.752444 5.432082 6.758612 7.517478 7.086414 6.810170 7.356327 8.585980 7.759370 5.708999 4.258841 3.695989 7.476903 7.284102 2.402969 2.795244 1.391711 2.415545 3.885120 0.000000 3.704819 3.731621 4.877952 5.657938 5.528174 4.781546 5.607018 6.725484 6.351442 4.256010 2.684436 2.620593 5.515168 5.788598 2.149426 3.406840 1.090990 3.882418 4.296332 2.172131 0.000000 5.121902 6.155445 7.575079 8.286073 7.644456 7.780223 8.076127 9.331005 8.177126 6.248566 5.004653 4.198099 8.359295 7.830113 2.772561 2.417333 2.415152 1.393988 3.411113 1.394810 3.414183 0.000000 5.187776 6.629344 8.104421 8.693043 7.755387 8.570492 8.437807 9.649372 8.023669 6.428032 5.649211 4.593587 8.971840 7.952941 3.389373 2.151438 3.883287 1.091579 2.492423 3.406045 4.973963 2.159726 0.000000 5.639883 6.116404 7.338228 8.126043 7.836481 7.241002 7.983910 9.200286 8.586317 6.501734 4.951518 4.571087 7.977495 8.005505 3.392954 3.886815 2.151861 3.406126 4.976680 1.091576 2.503063 2.160803 4.309539 0.000000 6.191762 7.237957 8.646270 9.366900 8.724140 8.815387 9.142813 10.416394 9.254138 7.335507 6.071238 5.289748 9.413112 8.879597 3.864269 3.405530 3.403723 2.157859 4.313359 2.158532 4.318631 1.091727 2.488318 2.489561 0.000000 1.584427 3.734208 4.938285 4.656880 3.333521 5.691503 5.530269 5.521369 3.683635 2.612565 3.816283 2.671716 4.859749 3.113881 3.241620 3.427300 4.285425 4.562496 3.129506 5.238671 4.627786 5.353722 5.098864 6.147830 6.323927 0.000000 2.194212 4.045729 5.200244 4.856773 3.766692 5.754534 5.992765 5.807113 4.403820 3.103301 4.048080 2.987594 4.758018 3.320155 3.359538 3.812023 4.012001 4.743839 3.867336 4.910943 4.200389 5.225218 5.406788 5.663709 6.146701 1.328078 0.000000 2.379833 4.579480 5.900007 5.779159 4.452831 6.646625 6.404468 6.638433 4.673233 3.598798 4.395143 3.081708 6.029909 4.302581 3.174739 2.866566 4.290029 3.823165 2.441134 4.979457 4.890894 4.784902 4.166590 5.957722 5.667674 1.213279 2.027701 0.000000 2.322463 4.156364 5.096226 4.481963 3.001475 5.947732 5.630745 5.174870 3.146090 2.834512 4.567350 3.622599 4.732629 2.572194 4.400553 4.570747 5.449940 5.724479 4.119627 6.448592 5.695968 6.565824 6.179674 7.340443 7.525448 1.219644 2.051411 2.073571 0.000000 3.307347 4.562367 5.579264 5.280549 4.590976 5.842191 6.541440 6.285940 5.462793 3.973982 4.451858 3.667067 4.853499 4.078288 3.827797 4.579449 3.896727 5.261537 4.972290 4.689701 3.796313 5.311651 6.066023 5.158006 6.141809 2.949066 1.651324 3.532497 3.589911 0.000000 3.185764 4.325126 5.479624 5.489014 4.896601 5.666418 6.406813 6.557008 5.771302 3.988842 3.919359 3.134472 5.138143 4.610351 3.009268 3.857448 2.862942 4.438126 4.442914 3.619568 2.803966 4.339107 5.331355 4.077517 5.182369 3.151155 2.064730 3.545090 4.064988 1.091003 0.000000 3.385880 4.045215 4.727898 4.220075 3.805508 4.914194 5.764215 5.170949 4.801469 3.528532 4.281377 3.876135 3.607219 3.234703 4.468742 5.442843 4.552037 6.321134 5.755934 5.582142 4.155978 6.383623 7.190399 5.997502 7.287336 3.401564 2.345055 4.334412 3.725663 1.461050 2.145305 0.000000 4.469843 5.978151 7.009973 6.598559 5.780095 7.302098 7.954297 7.550738 6.554731 5.264277 5.834389 4.902989 6.152304 5.116183 4.826478 5.280353 4.866600 5.713425 5.638679 5.343842 4.930128 5.744148 6.353725 5.746855 6.400254 3.661798 2.398133 3.938985 4.172228 1.472445 2.147513 2.634307 0.000000 3.086580 3.088973 3.635182 3.314817 3.235990 3.720315 4.707228 4.322618 4.316386 2.892050 3.421666 3.379466 2.686872 2.973007 4.194677 5.354194 4.255674 6.343288 5.685257 5.456761 3.678563 6.389185 7.288007 5.867285 7.359102 3.654313 2.914882 4.668297 4.025540 2.356843 2.588305 1.219069 3.730844 0.000000 5.177197 6.739976 7.876979 7.621092 6.805783 8.125132 8.801169 8.613260 7.561639 6.125686 6.390418 5.393779 7.199917 6.222347 4.992066 5.282949 4.859812 5.414275 5.761761 5.013900 5.057089 5.286101 5.980612 5.316537 5.768859 4.375929 3.220283 4.356095 5.047939 2.358600 2.555563 3.671745 1.209162 4.662860 0.000000 5.018538 6.554118 7.440686 6.759241 5.862124 7.809516 8.372572 7.592842 6.553165 5.656089 6.639815 5.728391 6.289277 5.008765 5.865872 6.260199 6.070188 6.797593 6.440612 6.631920 6.103372 6.972456 7.354283 7.074756 7.638170 3.992301 2.872485 4.377969 4.114297 2.359428 3.302881 3.004994 1.337878 4.207602 2.238692 0.000000 4.424802 5.069167 5.515938 4.680768 4.291513 5.706341 6.541778 5.455141 5.217059 4.418314 5.496052 5.112500 3.940978 3.462170 5.755785 6.643105 5.870668 7.509274 6.866856 6.844899 5.470215 7.601169 8.317524 7.219161 8.463950 4.174392 3.148646 5.133359 4.159410 2.362212 3.289192 1.336863 2.936731 2.235958 4.074381 2.731353 0.000000 5.083502 5.223522 5.277339 4.236603 4.209724 5.376463 6.282205 4.811959 5.126232 4.696372 5.893406 5.791477 3.336371 3.411287 6.648087 7.640083 6.770846 8.612556 7.815241 7.860612 6.225305 8.713184 9.458942 8.205004 9.621263 5.082693 4.272601 6.170152 4.877956 3.658240 4.466026 2.338584 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1112.357066 S2=0.758271 S2-1=0. S2A=0.750055 RMSD=7.861e-09 Dipole=-0.7330705,-2.0663798,0.0295803 Quadrupole=6.0057424,2.0203617,-8.026104,7.1792609,0.2233148,-2.4554889 PG=C01 [X(C16H21B1N3O4)] 0 0.6380067504 -1.0294362352 1.216905221 0 0.5845310214 -2.9196627386 0.0761354185 0 -0.1876283261 -4.1627646398 -0.2085080358 0 -1.5669991558 -3.7913198219 0.392435637 0 -1.286393755 -2.748313924 1.4979472207 0 -0.229421558 -4.3858411933 -1.2814096526 0 0.2715385697 -5.0246255328 0.3017832616 0 -2.1153567698 -4.6622254515 0.7728759597 0 -1.1713909123 -3.1940506258 2.4977160079 0 -0.020043228 -2.192667761 1.0556527169 0 1.631970943 -2.313923243 -0.3798673004 0 1.661705862 -1.1519805405 0.3417763679 0 -2.1684052084 -3.3076589287 -0.3897329264 0 -2.0450799217 -1.9580930639 1.5540121169 0 2.6124382853 -0.1474714535 -0.0047097654 0 3.373788383 0.4735650668 0.9813339847 0 2.7485932383 0.1984630429 -1.3487298835 0 4.274219116 1.4702611016 0.6130636117 0 3.2522770527 0.1835294365 2.0249445855 0 3.6579035575 1.1897443118 -1.7056261379 0 2.1362827896 -0.3108268138 -2.0943562969 0 4.4176126682 1.829358995 -0.7262236885 0 4.8692143428 1.9677119078 1.3812229104 0 3.7655960372 1.4708521283 -2.7548724715 0 5.1232474112 2.6131215384 -1.0084719116 0 0.1230587116 0.2238933774 2.0381252829 0 -0.4157567825 0.8850960032 1.0201474206 0 0.9822899503 0.9533162145 2.4872468909 0 -0.7869344702 -0.0851627955 2.7890774463 0 -0.8687656893 1.3674631704 -0.4927882511 0 0.1213378637 1.2592784764 -0.9380727849 0 -1.7685222615 0.2550446756 -0.7888147182 0 -1.2265055897 2.7697879799 -0.2214905937 0 -1.36998996 -0.8483476942 -1.1202147588 0 -0.5228964238 3.700084786 -0.5401671387 0 -2.3652659202 2.9202319665 0.464445607 0 -3.069562403 0.5210720091 -0.6347766467 0 -3.9656788446 -0.540342116 -0.8828225641 0 -4.9732642882 -0.1221123216 -0.7789557234 0 -3.8287062955 -0.9529469078 -1.8932492851 0 -3.8292013194 -1.354418523 -0.1534573755 0 -2.7223781332 4.249807823 0.7856193459 0 -3.6707940986 4.189257266 1.3317097013 0 -1.9539856346 4.7235621037 1.4144047278 0 -2.8472186042 4.8576079447 -0.1229025321