Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 25-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 90 91 444 (5D, 7F) def2SVP 129 129 C1[X(C16H22B2IN4)] C1[X(C16H22B2IN4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 396.7244699999999 0 2 AuxInfo=1/0/N:30,34,42,38,3,9,1,2,7,8,13,14,5,6,11,12;20,19,21,18,22,23,29/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(2,3)(4,5)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,2.3,3.3,4.3,5.3,6.3/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3C3C3C3C3C3HHHHHICHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s21;s18s22;s18;s19;s20;s21;s22;s23;s1;s30;s30;s30;s2;s34;s34;s34;s8;s38;s38;s38;s7;s42;s42;s42;/rC:-3.2489,-.622,.8954;-3.6227,1.0121,-.5799;-4.2431,-.02,.1236;-5.2928,-.2975,.0828;-2.0928,.0445,.6622;-2.3215,1.0264,-.2423;1.2952,1.186,1.7919;.9788,2.7962,.2776;1.8303,2.3728,1.2952;2.7368,2.8667,1.6336;.1651,.9181,1.0842;-.027,1.906,.1728;-.7306,-.2465,1.1682;-1.1525,1.824,-.8934;-.6351,-.9442,2.1391;-.7517,1.2159,-1.8869;-1.5325,2.9473,-1.1744;2.1127,.0778,-1.4386;3.3646,.6909,-1.4302;4.388,.1963,-.622;4.1601,-.9229,.1775;2.9097,-1.5425,.1804;1.8916,-1.0248,-.6171;1.3059,.4733,-2.0602;3.5365,1.5682,-2.0584;5.3668,.6806,-.6193;4.9599,-1.3198,.8075;2.7312,-2.4183,.8091;-.0291,-2.0018,-.6559;-3.3426,-1.7308,1.8873;-2.6551,-2.5544,1.6469;-3.088,-1.3763,2.8992;-4.3654,-2.1279,1.9049;-4.1927,1.9671,-1.5714;-4.0441,3.0083,-1.249;-3.705,1.8564,-2.5517;-5.268,1.7853,-1.6925;1.0762,3.9844,-.6154;1.1279,3.6825,-1.6727;.1977,4.6382,-.5075;1.9766,4.5627,-.3723;1.7532,.3176,2.9076;1.0043,.2768,3.7149;1.9266,-.7144,2.5668;2.6929,.7065,3.3197; /usr/local/CompChem/Gaussian/g16/g16 Output=51_PhI_TS.log chk=51_PhI_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 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 1 1 1 0 1 1 1 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 R48 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 16 18 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 3 5 30 3 6 34 4 6 13 14 9 11 42 9 12 38 10 12 13 14 15 16 17 24 19 23 24 20 25 21 26 22 27 23 28 29 31 32 33 35 36 37 39 40 41 43 44 45 1.3952 1.3546 1.4907 1.3947 1.3444 1.4899 1.0865 1.3545 1.482 1.5578 1.3934 1.36 1.4862 1.3928 1.3472 1.4895 1.0863 1.3577 1.4717 1.5525 1.1994 1.2319 1.2187 2.1943 1.394 1.3927 1.0926 1.3947 1.0926 1.3942 1.0921 1.3955 1.0927 1.393 1.0927 2.1553 1.0995 1.102 1.0973 1.1 1.1004 1.0973 1.1007 1.1004 1.0974 1.102 1.1006 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 11 6 6 6 12 12 16 14 19 19 23 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 16 1 1 1 31 31 32 2 2 2 35 35 36 8 8 8 39 39 40 7 7 7 43 43 44 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 5 30 30 6 34 34 2 4 4 6 13 13 5 14 14 11 42 42 12 38 38 8 10 10 12 13 13 11 14 14 11 15 15 12 16 17 16 17 17 24 23 24 24 20 25 25 21 26 26 22 27 27 23 28 28 22 29 29 18 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 107.4982 130.1095 122.2833 108.1623 129.7818 122.0443 106.3407 126.8013 126.8573 109.1199 128.9823 121.7014 108.8695 128.8129 121.5768 107.5402 130.3102 122.1169 108.203 129.829 121.9585 106.5313 126.6326 126.8354 108.88 129.1911 121.8685 108.84 129.015 121.6801 112.6172 117.6289 117.2624 106.5007 109.1786 109.5322 110.1205 109.6195 111.7471 122.4018 119.1617 120.4901 120.3262 120.4276 119.404 120.1672 119.8079 120.1222 120.0691 120.2696 120.1716 119.5588 119.2536 120.2261 120.5178 121.0565 119.3258 119.5488 140.3549 111.8624 110.9303 109.78 107.2985 108.3756 108.4821 111.0995 111.0269 110.0075 107.2436 108.7526 108.6192 111.1125 111.2802 109.956 107.1299 108.5873 108.6751 111.2325 111.3441 109.7999 107.4108 108.6632 108.288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5 5 30 30 3 3 30 30 3 3 3 5 5 5 6 6 34 34 3 3 34 34 3 3 3 6 6 6 1 1 13 13 1 1 6 6 2 2 2 5 5 5 11 11 42 42 9 9 42 42 9 9 9 11 11 11 12 12 38 38 9 9 38 38 9 9 9 12 12 12 7 7 13 13 7 7 12 12 8 8 8 11 11 11 6 12 17 14 23 23 24 24 19 19 24 24 19 23 18 18 25 25 19 19 26 26 20 20 27 27 21 21 28 28 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 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 5 5 5 5 30 30 30 30 30 30 3 3 3 3 6 6 6 6 34 34 34 34 34 34 6 6 6 6 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 42 42 42 42 42 42 9 9 9 9 12 12 12 12 38 38 38 38 38 38 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 24 19 19 19 19 23 23 23 23 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 4 2 4 6 13 6 13 31 32 33 31 32 33 1 4 1 4 5 14 5 14 35 36 37 35 36 37 2 14 2 14 11 15 11 15 12 16 17 12 16 17 8 10 8 10 12 13 12 13 43 44 45 43 44 45 7 10 7 10 11 14 11 14 39 40 41 39 40 41 8 14 8 14 5 15 5 15 6 16 17 6 16 17 24 24 24 18 20 25 20 25 22 29 22 29 16 16 21 26 21 26 22 27 22 27 23 28 23 28 18 29 18 29 0.6592 -179.0786 176.8544 -2.8835 -0.9854 -175.8796 -177.5437 7.562 125.0824 -115.1498 4.7332 -59.2108 60.5571 -179.56 -0.0966 179.6411 178.6619 -1.6004 -0.5068 169.5975 -179.3812 -9.277 122.2271 -118.5158 1.7486 -59.1646 60.0925 -179.6431 0.9387 -170.0179 176.2748 5.3182 -160.5647 -19.4719 25.1071 166.2 158.8355 -82.2904 40.3677 -32.1688 86.7053 -150.6366 0.1799 -179.5466 -177.7326 2.541 -0.5837 176.5866 177.5369 -5.2929 116.6991 -123.5338 -3.6162 -60.9506 58.8165 178.7341 0.2903 -179.9839 -178.5842 1.1416 -0.6555 -172.8076 178.3258 6.1737 120.073 -120.6375 -0.1729 -58.6668 60.6227 -178.9127 0.777 173.6154 -176.6407 -3.8023 157.2399 15.9938 -25.9132 -167.1592 -157.2882 84.4554 -38.8777 31.4463 -86.8101 149.8568 -119.0587 -2.4633 119.619 32.8668 0.7959 -178.8044 179.0933 -0.507 -1.7772 -178.7447 179.9226 2.955 -123.3281 54.9494 0.3448 -179.9929 179.942 -0.3957 -0.5342 179.5518 179.8033 -0.1107 -0.4207 -179.8553 179.4938 0.0593 1.5917 178.5526 -178.9754 -2.0146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 468 A 444 A 771 468 2283.5307619117 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 53 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.36326 0.00111 0.00136 0.00163 0.00252 0.00358 0.00576 0.00700 0.00958 0.01180 0.01217 0.01286 0.01296 0.01515 0.01669 0.01755 0.01811 0.01853 0.01966 0.02147 0.02247 0.02325 0.02602 0.02832 0.02882 0.02983 0.03102 0.03338 0.03940 0.04100 0.04347 0.04759 0.05304 0.05492 0.05530 0.05543 0.05563 0.05582 0.05597 0.05614 0.05615 0.05785 0.06422 0.07850 0.08489 0.09669 0.09705 0.11008 0.11364 0.11638 0.12137 0.12214 0.12285 0.12333 0.12352 0.12394 0.12694 0.13444 0.13882 0.14133 0.14349 0.14636 0.14656 0.14743 0.14770 0.15198 0.15651 0.16644 0.18462 0.18706 0.18768 0.19097 0.19137 0.19190 0.19664 0.20072 0.20417 0.21836 0.22513 0.22700 0.23031 0.23419 0.23969 0.25036 0.25735 0.26521 0.27159 0.29671 0.31706 0.33419 0.33520 0.33969 0.34068 0.34205 0.34328 0.34422 0.34506 0.34992 0.35042 0.35190 0.35226 0.35241 0.35242 0.35333 0.35529 0.35755 0.36134 0.36280 0.36318 0.36533 0.37147 0.38059 0.38362 0.41875 0.42569 0.43018 0.43196 0.44821 0.45352 0.46809 0.48406 0.48978 0.49195 0.49532 0.52791 0.53787 0.55933 0.80881 1.78501 1.183897314e-08 -5.70947147e-08 Linear search 1 2 0.00032998 0.00000008 0.00000004 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 R48 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 D112 D113 D114 2.62730 2.56011 2.81641 2.64301 2.53025 2.81410 2.05278 2.55622 2.79389 2.94538 2.62274 2.56770 2.80933 2.64023 2.53176 2.81238 2.05181 2.56180 2.77177 2.93827 2.26022 2.31982 2.30465 4.18840 2.63951 2.62632 2.06761 2.63634 2.06666 2.63728 2.06447 2.63979 2.06636 2.62698 2.06859 4.39914 2.07717 2.08072 2.07295 2.07847 2.07943 2.07290 2.07909 2.07283 2.07927 2.08105 2.07843 2.07282 1.87553 2.27168 2.13563 1.88889 2.26521 2.12884 1.85448 2.21433 2.21438 1.90655 2.24298 2.13096 1.89927 2.22801 2.14301 1.87715 2.27456 2.13132 1.89172 2.26421 2.12690 1.85540 2.21330 2.21417 1.90303 2.24177 2.13480 1.89740 2.23256 2.14494 1.98864 2.06388 2.06708 1.87222 1.90313 1.90665 1.91850 1.90882 1.95272 2.18541 2.08312 2.10001 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-0.00046 -0.00040 -0.00038 -0.00040 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00015 0.00002 0.00017 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00002 -0.00017 -0.00012 -0.00026 0.00001 0.00003 0.00012 0.00014 -0.00008 -0.00007 -0.00007 0.00009 0.00010 0.00010 0.00012 0.00014 0.00012 0.00016 -0.00001 0.00002 -0.00013 -0.00010 0.00002 0.00004 0.00014 0.00016 -0.00010 -0.00022 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00006 2.62729 2.56011 2.81641 2.64302 2.53024 2.81410 2.05278 2.55623 2.79391 2.94539 2.62275 2.56770 2.80933 2.64023 2.53178 2.81238 2.05181 2.56180 2.77176 2.93827 2.26022 2.31984 2.30465 4.18812 2.63951 2.62631 2.06761 2.63634 2.06666 2.63729 2.06447 2.63980 2.06636 2.62698 2.06859 4.39913 2.07717 2.08071 2.07295 2.07847 2.07943 2.07290 2.07908 2.07283 2.07927 2.08105 2.07843 2.07282 1.87553 2.27167 2.13564 1.88889 2.26520 2.12885 1.85448 2.21433 2.21438 1.90654 2.24295 2.13098 1.89927 2.22804 2.14301 1.87715 2.27456 2.13133 1.89172 2.26418 2.12693 1.85541 2.21330 2.21416 1.90303 2.24178 2.13480 1.89740 2.23254 2.14495 1.98865 2.06387 2.06708 1.87224 1.90310 1.90666 1.91852 1.90880 1.95273 2.18526 2.08313 2.10002 2.09994 2.09902 2.08970 2.09447 2.09077 2.09670 2.09562 2.09678 2.09508 2.09131 2.08480 2.09522 2.10314 2.11121 2.08032 2.08152 2.39970 1.93843 1.93924 1.91520 1.88030 1.89573 1.89367 1.93727 1.93231 1.92212 1.87225 1.90098 1.89767 1.94049 1.92088 1.92965 1.90149 1.87359 1.89652 1.94171 1.93691 1.91444 1.87977 1.89715 1.89258 0.01000 -3.13484 3.12365 -0.02120 -0.01134 -3.07405 -3.12764 0.09283 2.15998 -2.03046 0.06374 -1.01317 1.07957 -3.10942 -0.00513 3.13971 3.11224 -0.02610 -0.00173 2.97010 -3.12138 -0.14956 2.14066 -2.06521 0.03404 -1.02805 1.04926 -3.13467 0.00821 -2.97360 3.07696 0.09515 -2.89261 -0.34269 0.33692 2.88684 2.87926 -1.32699 0.81197 -0.45372 1.62321 -2.52102 -0.00633 -3.12228 -3.12890 0.03833 -0.00060 3.05067 3.12387 -0.10805 1.98498 -2.20550 -0.11464 -1.13520 0.95750 3.04836 0.01108 3.12701 -3.10167 0.01427 -0.01164 -3.01670 3.10383 0.09877 -2.11435 -0.00582 2.08949 1.05947 -3.11518 -1.01987 0.00769 3.02104 -3.05021 -0.03686 2.87589 0.32713 -0.36677 -2.91553 -2.87059 1.34563 -0.80468 0.42515 -1.64182 2.49106 -2.00046 0.04738 2.17169 0.19065 0.00623 -3.13648 3.13294 -0.00977 -0.03349 -3.02147 3.12298 0.13500 -1.97282 1.15375 0.01371 3.14127 -3.12676 0.00079 -0.00690 3.12840 -3.13446 0.00084 -0.01977 3.12851 3.12811 -0.00680 0.04026 3.02814 -3.10805 -0.12017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000010 0.001631 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.262790e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 16 18 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 3 5 30 3 6 34 4 6 13 14 9 11 42 9 12 38 10 12 13 14 15 16 17 24 19 23 24 20 25 21 26 22 27 23 28 29 31 32 33 35 36 37 39 40 41 43 44 45 1.3903 1.3548 1.4904 1.3986 1.3389 1.4892 1.0863 1.3527 1.4785 1.5586 1.3879 1.3588 1.4866 1.3972 1.3398 1.4882 1.0858 1.3556 1.4668 1.5549 1.1961 1.2276 1.2196 2.2164 1.3968 1.3898 1.0941 1.3951 1.0936 1.3956 1.0925 1.3969 1.0935 1.3901 1.0947 2.3279 1.0992 1.1011 1.097 1.0999 1.1004 1.0969 1.1002 1.0969 1.1003 1.1012 1.0999 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 11 6 6 6 12 12 16 14 19 19 23 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 16 1 1 1 31 31 32 2 2 2 35 35 36 8 8 8 39 39 40 7 7 7 43 43 44 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 5 30 30 6 34 34 2 4 4 6 13 13 5 14 14 11 42 42 12 38 38 8 10 10 12 13 13 11 14 14 11 15 15 12 16 17 16 17 17 24 23 24 24 20 25 25 21 26 26 22 27 27 23 28 28 22 29 29 18 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 107.4599 130.1578 122.3629 108.2252 129.787 121.9734 106.2537 126.8716 126.8744 109.2372 128.5132 122.0952 108.82 127.6557 122.7855 107.5526 130.3228 122.1157 108.3874 129.7299 121.8622 106.3068 126.8127 126.8624 109.0356 128.4438 122.3153 108.7132 127.916 122.896 113.9409 118.2516 118.4347 107.2703 109.041 109.2429 109.922 109.3675 111.8829 125.2147 119.354 120.3218 120.3188 120.2653 119.7306 120.0041 119.7924 120.1323 120.0705 120.1364 120.0394 119.8233 119.4512 120.0467 120.501 120.963 119.1939 119.2626 137.4705 111.0634 111.1103 109.7332 107.7333 108.6178 108.4993 110.9969 110.7143 110.1291 107.2719 108.9174 108.729 111.1812 110.0578 110.5616 108.9477 107.3488 108.6626 111.2519 110.9767 109.6899 107.7022 108.6987 108.4372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 5 5 30 30 3 3 30 30 3 3 3 5 5 5 6 6 34 34 3 3 34 34 3 3 3 6 6 6 1 1 13 13 1 1 6 6 2 2 2 5 5 5 11 11 42 42 9 9 42 42 9 9 9 11 11 11 12 12 38 38 9 9 38 38 9 9 9 12 12 12 7 7 13 13 7 7 12 12 8 8 8 11 11 11 6 12 17 14 23 23 24 24 19 19 24 24 19 23 18 18 25 25 19 19 26 26 20 20 27 27 21 21 28 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 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 5 5 5 5 30 30 30 30 30 30 3 3 3 3 6 6 6 6 34 34 34 34 34 34 6 6 6 6 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 42 42 42 42 42 42 9 9 9 9 12 12 12 12 38 38 38 38 38 38 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 24 19 19 19 19 23 23 23 23 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 4 2 4 6 13 6 13 31 32 33 31 32 33 1 4 1 4 5 14 5 14 35 36 37 35 36 37 2 14 2 14 11 15 11 15 12 16 17 12 16 17 8 10 8 10 12 13 12 13 43 44 45 43 44 45 7 10 7 10 11 14 11 14 39 40 41 39 40 41 8 14 8 14 5 15 5 15 6 16 17 6 16 17 24 24 24 18 20 25 20 25 22 29 22 29 16 16 21 26 21 26 22 27 22 27 23 28 23 28 18 29 18 0.5728 -179.6139 178.9696 -1.2172 -0.649 -176.1454 -179.1985 5.3052 123.7729 -116.3219 3.6666 -58.0378 61.8675 -178.1441 -0.2944 179.8924 178.3202 -1.493 -0.0983 170.1643 -178.8435 -8.5808 122.6176 -118.3609 1.9187 -58.9336 60.0879 -179.6325 0.4699 -170.3654 176.3108 5.4755 -165.7295 -19.6291 19.2911 165.3915 164.9661 -76.0357 46.5181 -26.0114 92.9868 -144.4594 -0.361 -178.8933 -179.2743 2.1934 -0.0364 174.7826 178.9854 -6.1956 113.7573 -126.3404 -6.5422 -65.0194 54.883 174.6811 0.634 179.1653 -177.7121 0.8192 -0.6673 -172.8529 177.8351 5.6495 -121.14 -0.3297 119.7227 60.708 -178.4817 -58.4293 0.4418 173.1023 -174.7576 -2.097 164.7758 18.7418 -21.0216 -167.0555 -164.4678 77.1029 -46.1005 24.3544 -94.0749 142.7216 -114.6246 2.707 124.4219 10.9142 0.3571 -179.7082 179.5113 -0.5539 -1.92 -173.1198 178.9257 7.726 -113.0283 66.1177 0.7864 179.9812 -179.1482 0.0466 -0.396 179.243 -179.5913 0.0477 -1.1326 179.2493 179.2276 -0.3905 2.3079 173.5016 -178.0758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474822486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.7244699999999 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0.2834071 0.1887939 0.1468904 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 465 466 466 466 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 465 465 465 465 465 MxSgAt= 45 MxSgA2= 45. 1 0.7678 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. Defaulting to unpruned grid for atomic number 53. 13565 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 1.64D-01 8.75D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 3.20D-02 4.30D-02. 132 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 8.28D-04 4.27D-03. 132 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 1.54D-05 5.54D-04. 132 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 2.56D-07 4.56D-05. 132 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 2.87D-09 3.69D-06. 132 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 2.82D-11 3.86D-07. 79 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 2.60D-13 3.65D-08. 17 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 2.55D-15 2.70D-09. 4 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 9.88D-16 1.84D-09. 4 vectors produced by pass 10 Test12= 6.40D-14 1.00D-09 XBig12= 1.03D-15 1.50D-09. 3 vectors produced by pass 11 Test12= 6.40D-14 1.00D-09 XBig12= 1.07D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1031 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 360.299 28.606 317.313 23.920 -29.805 259.404 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 H N N C C C H N N B B H H H C C C C C C H H H H H I C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.02244 0.01201 -0.00919 0.00016 -0.04507 0.01006 0.03151 0.01760 -0.01415 0.00038 -0.04610 0.01457 0.12065 -0.00243 -0.00588 0.00247 0.00085 -0.00391 0.00498 0.00149 0.00264 -0.00281 0.11886 0.00054 0.00016 -0.00010 0.00028 0.00029 -0.00001 -0.00136 0.00232 0.00233 0.00007 -0.00366 0.00176 0.00171 0.00004 -0.00535 0.00244 0.00274 0.00007 -0.00773 0.00259 0.00237 0.00011 25.22721 13.50524 -10.32721 0.72880 -14.56174 3.24958 35.42316 19.78771 -15.90823 1.70341 -14.89628 4.70644 173.05315 -3.48159 -26.26618 11.03802 3.80098 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-0.000000455 0.006114999 -0.015314321 -0.015905999 0.000002613 -0.000003791 -0.000002681 0.000002226 0.000001178 0.000001801 -0.000002579 -0.000000406 0.000001461 0.000001202 -0.000003191 -0.000001846 -0.000000064 -0.000001875 -0.000002504 -0.000003909 -0.000000269 0.000002580 0.000000789 0.000002289 0.000001980 0.000000350 -0.000002621 -0.000001491 -0.000001400 -0.000000948 0.000002334 -0.000001557 0.000000304 -0.000000114 -0.000000765 0.000000873 0.000000592 -0.000000925 -0.000000364 0.000000244 -0.000003611 0.000004752 -0.000002082 0.000000383 -0.000002040 0.000000189 0.000000484 -0.000002767 -0.000000675 0.000000155 0.000000626 0.000001038 0.015905999 0.002788936 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7702 0.7667 0.7717 0.7667 0.7703 0.7718 0.7720 0.7715 0.7725 0.7720 0.7729 0.7640 0.7716 0.7659 0.7705 0.7666 0.7688 0.7710 0.7721 0.7687 0.7674 0.7693 0.7705 0.7697 0.7695 0.7623 0.7659 0.7704 0.7732 0.7710 0.7677 0.7692 0.7714 0.7707 0.7685 0.7698 0.7716 0.7701 0.7702 0.7696 0.7698 0.7702 0.7695 0.7704 0.7701 0.7700 0.7701 0.7700 0.7700 0.7700 0.7700 open 1 1 1 -1188.57065856296 -1188.57066080580 -0.000002242832 -1188.57066095761 -0.000000151811 -1188.57066096124 -0.000000003632 -1188.57066096234 -0.000000001100 -1188.57066096259 -0.000000000253 -1188.57066096275 -0.000000000156 -1188.57066096294 -0.000000000192 -1188.57066096326 -0.000000000315 -1188.57066096349 -0.000000000238 -1188.57066096352 -0.000000000028 -1188.57066096353 -0.000000000013 -1188.57066096354 -0.000000000005 -1188.57066096 13 0.7700 9.944139086693e+02 -7.234832165210e+03 2.781102661878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572414280 LenY= 1572194788 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. 0.7700 (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 H N N C C C H N N B B H H H C C C C C C H H H H H I C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01342 0.00741 -0.00511 0.00006 -0.03053 0.00484 0.01748 0.00989 -0.00737 0.00014 -0.02920 0.00703 0.07649 -0.00083 -0.00417 0.00075 0.00045 -0.00959 0.01846 -0.00004 0.01503 -0.00824 0.33711 0.00240 0.00064 0.00007 0.00075 0.00235 0.00003 0.00160 0.00146 0.00149 0.00002 -0.00221 0.00111 0.00107 0.00003 -0.00295 0.00161 0.00004 0.00142 -0.00429 0.00132 0.00106 0.00007 15.08675 8.33562 -5.74211 0.26321 -9.86300 1.56475 19.65643 11.11627 -8.27969 0.64358 -9.43536 2.27296 109.72035 -1.18617 -18.62834 3.33470 2.01830 -10.78284 20.74768 -0.04668 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AuxInfo=1/0/N:30,34,42,38,3,9,1,2,7,8,13,14,5,6,11,12;20,19,21,18,22,23,29/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(2,3)(4,5)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,2.3,3.3,4.3,5.3,6.3/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3C3C3C3C3C3HHHHHICHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s21;s18s22;s18;s19;s20;s21;s22;s23;s1;s30;s30;s30;s2;s34;s34;s34;s8;s38;s38;s38;s7;s42;s42;s42;/rC:-3.3308,-.6236,.8791;-3.6108,.9779,-.6488;-4.2698,-.0548,.0261;-5.307,-.3546,-.0944;-2.171,.058,.7194;-2.3458,1.023,-.2123;1.2553,1.1042,1.8927;1.036,2.6699,.3218;1.8704,2.2237,1.3498;2.823,2.6513,1.6475;.0956,.9039,1.2135;-.0324,1.8636,.2646;-.8551,-.2058,1.3397;-1.1643,1.8514,-.8014;-.8201,-.8759,2.3298;-.7665,1.3078,-1.8277;-1.5379,2.9939,-1.0076;2.0856,.1166,-1.4665;3.3041,.7864,-1.5982;4.3867,.4423,-.7883;4.2548,-.5866,.1453;3.0404,-1.2647,.2748;1.9606,-.89,-.5164;1.2335,.3911,-2.0957;3.4079,1.5827,-2.3405;5.3389,.9675,-.8933;5.1045,-.8679,.7735;2.9423,-2.0797,.999;.0136,-2.1649,-.4622;-3.4703,-1.7438,1.8522;-2.7419,-2.5404,1.6447;-3.3026,-1.3964,2.8835;-4.4802,-2.1671,1.7875;-4.1147,1.9013,-1.7028;-4.0041,2.9508,-1.393;-3.5456,1.7744,-2.636;-5.1737,1.7001,-1.9061;1.2181,3.8013,-.6277;.3949,4.5265,-.5446;2.1663,4.314,-.4246;1.2304,3.4365,-1.6657;1.6741,.227,3.0175;.9799,.31,3.8683;1.6974,-.8278,2.7066;2.6785,.5117,3.3541; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 129 C1[X(C16H22B2IN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.7244699999999 AuxInfo=1/0/N:30,34,42,38,3,9,1,2,7,8,13,14,5,6,11,12;20,19,21,18,22,23,29/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(2,3)(4,5)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,2.3,3.3,4.3,5.3,6.3/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3C3C3C3C3C3HHHHHICHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s21;s18s22;s18;s19;s20;s21;s22;s23;s1;s30;s30;s30;s2;s34;s34;s34;s8;s38;s38;s38;s7;s42;s42;s42;/rC:-3.3308,-.6236,.8791;-3.6108,.9779,-.6488;-4.2698,-.0548,.0261;-5.307,-.3546,-.0944;-2.171,.058,.7194;-2.3458,1.023,-.2123;1.2553,1.1042,1.8927;1.036,2.6699,.3218;1.8704,2.2237,1.3498;2.823,2.6513,1.6475;.0956,.9039,1.2135;-.0324,1.8636,.2646;-.8551,-.2058,1.3397;-1.1643,1.8514,-.8014;-.8201,-.8759,2.3298;-.7665,1.3078,-1.8277;-1.5379,2.9939,-1.0076;2.0856,.1166,-1.4665;3.3041,.7864,-1.5982;4.3867,.4423,-.7883;4.2548,-.5866,.1453;3.0404,-1.2647,.2748;1.9606,-.89,-.5164;1.2335,.3911,-2.0957;3.4079,1.5827,-2.3405;5.3389,.9675,-.8933;5.1045,-.8679,.7735;2.9423,-2.0797,.999;.0136,-2.1649,-.4622;-3.4703,-1.7438,1.8522;-2.7419,-2.5404,1.6447;-3.3026,-1.3964,2.8835;-4.4802,-2.1671,1.7875;-4.1147,1.9013,-1.7028;-4.0041,2.9508,-1.393;-3.5456,1.7744,-2.636;-5.1737,1.7001,-1.9061;1.2181,3.8013,-.6277;.3949,4.5265,-.5446;2.1663,4.314,-.4246;1.2304,3.4365,-1.6657;1.6741,.227,3.0175;.9799,.31,3.8683;1.6974,-.8278,2.7066;2.6785,.5117,3.3541; 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 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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: "51_PhI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 16 18 18 18 19 19 20 20 21 21 22 22 23 30 30 30 34 34 34 38 38 38 42 42 42 3 5 30 3 6 34 4 6 13 14 9 11 42 9 12 38 10 12 13 14 15 16 17 24 19 23 24 20 25 21 26 22 27 23 28 29 31 32 33 35 36 37 39 40 41 43 44 45 1.3903 1.3548 1.4904 1.3986 1.3389 1.4892 1.0863 1.3527 1.4785 1.5586 1.3879 1.3588 1.4866 1.3972 1.3398 1.4882 1.0858 1.3556 1.4668 1.5549 1.1961 1.2276 1.2196 2.2164 1.3968 1.3898 1.0941 1.3951 1.0936 1.3956 1.0925 1.3969 1.0935 1.3901 1.0947 2.3279 1.0992 1.1011 1.097 1.0999 1.1004 1.0969 1.1002 1.0969 1.1003 1.1012 1.0999 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 11 6 6 6 12 12 16 14 19 19 23 18 18 20 19 19 21 20 20 22 21 21 23 18 18 22 16 1 1 1 31 31 32 2 2 2 35 35 36 8 8 8 39 39 40 7 7 7 43 43 44 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 5 30 30 6 34 34 2 4 4 6 13 13 5 14 14 11 42 42 12 38 38 8 10 10 12 13 13 11 14 14 11 15 15 12 16 17 16 17 17 24 23 24 24 20 25 25 21 26 26 22 27 27 23 28 28 22 29 29 18 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 107.4599 130.1578 122.3629 108.2252 129.787 121.9734 106.2537 126.8716 126.8744 109.2372 128.5132 122.0952 108.82 127.6557 122.7855 107.5526 130.3228 122.1157 108.3874 129.7299 121.8622 106.3068 126.8127 126.8624 109.0356 128.4438 122.3153 108.7132 127.916 122.896 113.9409 118.2516 118.4347 107.2703 109.041 109.2429 109.922 109.3675 111.8829 125.2147 119.354 120.3218 120.3188 120.2653 119.7306 120.0041 119.7924 120.1323 120.0705 120.1364 120.0394 119.8233 119.4512 120.0467 120.501 120.963 119.1939 119.2626 137.4705 111.0634 111.1103 109.7332 107.7333 108.6178 108.4993 110.9969 110.7143 110.1291 107.2719 108.9174 108.729 111.1812 110.0578 110.5616 108.9477 107.3488 108.6626 111.2519 110.9767 109.6899 107.7022 108.6987 108.4372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5 5 30 30 3 3 30 30 3 3 3 5 5 5 6 6 34 34 3 3 34 34 3 3 3 6 6 6 1 1 13 13 1 1 6 6 2 2 2 5 5 5 11 11 42 42 9 9 42 42 9 9 9 11 11 11 12 12 38 38 9 9 38 38 9 9 9 12 12 12 7 7 13 13 7 7 12 12 8 8 8 11 11 11 6 12 17 14 23 23 24 24 19 19 24 24 19 23 18 18 25 25 19 19 26 26 20 20 27 27 21 21 28 28 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 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 5 5 5 5 30 30 30 30 30 30 3 3 3 3 6 6 6 6 34 34 34 34 34 34 6 6 6 6 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 42 42 42 42 42 42 9 9 9 9 12 12 12 12 38 38 38 38 38 38 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 24 19 19 19 19 23 23 23 23 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 4 2 4 6 13 6 13 31 32 33 31 32 33 1 4 1 4 5 14 5 14 35 36 37 35 36 37 2 14 2 14 11 15 11 15 12 16 17 12 16 17 8 10 8 10 12 13 12 13 43 44 45 43 44 45 7 10 7 10 11 14 11 14 39 40 41 39 40 41 8 14 8 14 5 15 5 15 6 16 17 6 16 17 24 24 24 18 20 25 20 25 22 29 22 29 16 16 21 26 21 26 22 27 22 27 23 28 23 28 18 29 18 29 0.5728 -179.6139 178.9696 -1.2172 -0.649 -176.1454 -179.1985 5.3052 123.7729 -116.3219 3.6666 -58.0378 61.8675 -178.1441 -0.2944 179.8924 178.3202 -1.493 -0.0983 170.1643 -178.8435 -8.5808 122.6176 -118.3609 1.9187 -58.9336 60.0879 -179.6325 0.4699 -170.3654 176.3108 5.4755 -165.7295 -19.6291 19.2911 165.3915 164.9661 -76.0357 46.5181 -26.0114 92.9868 -144.4594 -0.361 -178.8933 -179.2743 2.1934 -0.0364 174.7826 178.9854 -6.1956 113.7573 -126.3404 -6.5422 -65.0194 54.883 174.6811 0.634 179.1653 -177.7121 0.8192 -0.6673 -172.8529 177.8351 5.6495 -121.14 -0.3297 119.7227 60.708 -178.4817 -58.4293 0.4418 173.1023 -174.7576 -2.097 164.7758 18.7418 -21.0216 -167.0555 -164.4678 77.1029 -46.1005 24.3544 -94.0749 142.7216 -114.6246 2.707 124.4219 10.9142 0.3571 -179.7082 179.5113 -0.5539 -1.92 -173.1198 178.9257 7.726 -113.0283 66.1177 0.7864 179.9812 -179.1482 0.0466 -0.396 179.243 -179.5913 0.0477 -1.1326 179.2493 179.2276 -0.3905 2.3079 173.5016 -178.0758 -6.882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -2.03890 0.00072 0.00124 0.00150 0.00157 0.00165 0.00294 0.00408 0.00669 0.00674 0.00830 0.01036 0.01166 0.01232 0.01251 0.01308 0.01443 0.01634 0.01776 0.01844 0.01853 0.01938 0.02267 0.02450 0.02511 0.02573 0.02875 0.02980 0.03063 0.03444 0.03755 0.03879 0.04321 0.04374 0.05087 0.05160 0.05476 0.05496 0.05508 0.05548 0.05551 0.05592 0.05610 0.05625 0.05784 0.09121 0.09716 0.09730 0.10346 0.10928 0.11337 0.12151 0.12161 0.12247 0.12341 0.12405 0.12425 0.12462 0.13163 0.13645 0.14165 0.14250 0.14603 0.14622 0.14639 0.14726 0.14742 0.15213 0.16057 0.18170 0.18697 0.18889 0.19293 0.19341 0.19411 0.19646 0.20358 0.20633 0.22083 0.22225 0.22511 0.23853 0.24178 0.25359 0.25585 0.25864 0.26802 0.29009 0.31526 0.32164 0.33534 0.33639 0.34185 0.34192 0.34368 0.34468 0.34487 0.34573 0.34859 0.35083 0.35183 0.35331 0.35336 0.35344 0.35362 0.35500 0.35614 0.35909 0.36028 0.36136 0.36396 0.37558 0.38183 0.38711 0.42000 0.42794 0.43208 0.43527 0.45231 0.45859 0.46548 0.48528 0.49219 0.49426 0.50026 0.52849 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0.95760 3.04841 0.01105 3.12700 -3.10164 0.01431 -0.01161 -3.01656 3.10381 0.09886 -2.11408 -0.00560 2.08975 1.05980 -3.11490 -1.01955 0.00766 3.02095 -3.05073 -0.03745 2.87456 0.32619 -0.36751 -2.91589 -2.86945 1.34716 -0.80351 0.42639 -1.64018 2.49233 -2.00463 0.04304 2.16758 0.20176 0.00617 -3.13631 3.13246 -0.01002 -0.03338 -3.02121 3.12351 0.13569 -1.97972 1.14642 0.01368 3.14132 -3.12702 0.00062 -0.00682 3.12847 -3.13447 0.00082 -0.01979 3.12852 3.12809 -0.00679 0.04020 3.02798 -3.10815 -0.12036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000010 0.013300 0.002684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.794056e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 468 A 444 A 444 771 468 91 90 2270.7929423441 45 45 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 Grimme-D2 -0.0480086443 0.000000 2.231053 0.000000 1.390305 1.398622 0.000000 2.219313 2.226995 1.086284 0.000000 1.354753 2.188866 2.213270 3.266022 0.000000 2.207425 1.338950 2.218176 3.268009 1.352695 0.000000 5.004511 5.491289 5.945966 7.009985 3.769689 4.172022 0.000000 5.497888 5.039633 5.971861 7.039430 4.155068 3.799242 2.228725 0.000000 5.948175 5.965712 6.681730 7.761893 4.628159 4.653815 1.387897 1.397151 0.000000 7.013138 7.033250 7.762681 8.841082 5.703125 5.729430 2.216094 2.225082 1.085770 0.000000 3.766386 4.148663 4.624534 5.699335 2.469252 2.829812 1.358770 2.190458 2.215847 3.268004 0.000000 4.176501 3.797867 4.657548 5.733224 2.835540 2.507166 2.210338 1.339750 2.219879 3.268940 1.355644 0.000000 2.552582 3.598475 3.661769 4.679491 1.478465 2.478076 2.544778 3.589175 3.651134 4.667541 1.466757 2.472864 0.000000 3.693735 2.602301 3.736690 4.746352 2.557816 1.558628 3.697420 2.602448 3.738345 4.747088 2.558318 1.554866 2.985304 0.000000 2.910602 4.482900 4.228668 5.126426 2.300101 3.520785 2.901633 4.477743 4.219809 5.116531 2.291854 3.520007 1.196057 4.166674 0.000000 4.199144 3.096601 4.191265 5.136477 3.165772 2.277010 4.239189 3.118448 4.229446 5.173585 3.186759 2.285911 3.511605 1.227598 4.696413 0.000000 4.456509 2.913763 4.222123 5.123633 3.464462 2.273677 4.448001 2.915010 4.215082 5.117038 3.459736 2.272148 4.026671 1.219568 5.160324 2.027398 0.000000 5.948675 5.818883 6.530580 7.533513 4.785361 4.693787 3.598555 3.289290 3.523884 4.082357 3.429650 3.245686 4.077567 3.743457 4.882631 3.111871 4.649613 0.000000 7.221316 6.982461 7.791731 8.815549 5.989859 5.822235 4.060213 3.518308 3.579353 3.774065 4.267788 3.970209 5.187981 4.662160 5.933113 4.110306 5.354150 1.396768 0.000000 7.967218 8.016676 8.708988 9.751092 6.739743 6.782028 4.175177 4.173971 3.751879 3.641148 4.757513 4.759950 5.694341 5.727063 6.210603 5.327768 6.454430 2.421046 1.395091 0.000000 7.621134 8.058958 8.542083 9.567611 6.483527 6.803467 3.861319 4.582248 3.877360 3.845854 4.545525 4.939417 5.261498 6.017212 5.532717 5.717984 6.906862 2.792531 2.414268 1.395590 0.000000 6.431858 7.079655 7.413904 8.404979 5.395004 5.872179 3.378820 4.416027 3.833187 4.155294 3.775728 4.385028 4.175015 5.343030 4.390678 5.052836 6.382889 2.419083 2.790102 2.420043 1.396918 0.000000 5.478801 5.877693 6.309543 7.299458 4.415406 4.721982 3.206009 3.772339 3.631209 4.238719 3.112717 3.487702 3.441168 4.166694 3.979128 3.739908 5.250257 1.389788 2.405338 2.781197 2.406962 1.390138 0.000000 5.541863 5.089788 5.915083 6.880346 4.430164 4.093681 4.051767 3.328161 3.954151 4.652556 3.536795 3.056438 4.064589 3.091498 5.040615 2.216404 3.954670 1.094133 2.165914 3.413859 3.886661 3.409654 2.159602 0.000000 7.787403 7.244994 8.199370 9.205765 6.543032 6.160142 4.773187 3.727728 4.048842 4.169927 4.905418 4.324456 5.908999 4.831722 6.762618 4.214720 5.313047 2.159182 1.093628 2.160602 3.406295 3.883688 3.396540 2.491524 0.000000 8.990943 8.953097 9.706630 10.757352 7.734753 7.715047 4.945404 4.784374 4.317451 3.952349 5.651108 5.567301 6.687994 6.563641 7.191694 6.185878 7.170085 3.411301 2.161007 1.092469 2.160797 3.410293 3.873664 4.316488 2.490391 0.000000 8.439458 9.021430 9.439142 10.460140 7.334321 7.749450 4.467462 5.410432 4.511009 4.284126 5.331180 5.840146 6.022930 7.012287 6.125584 6.780001 7.887134 3.885988 3.406315 2.161297 1.093472 2.160181 3.398286 4.980117 4.310650 2.490374 0.000000 6.440953 7.416662 7.553892 8.498314 5.549167 6.249609 3.712433 5.162480 4.448690 4.776695 4.129336 4.993715 4.248269 5.963100 4.168416 5.763701 7.059701 3.411192 3.884672 3.411939 2.163547 1.094651 2.162279 4.312935 4.978214 4.313912 2.488837 0.000000 3.919072 4.800822 4.799841 5.632079 3.333094 3.973849 4.215996 5.003522 5.098057 5.961434 3.497468 4.093724 2.799882 4.199153 3.186117 3.812184 5.414535 3.241437 4.563830 5.101804 4.566016 3.242754 2.327925 3.269502 5.393911 6.193298 5.396892 3.274076 0.000000 1.490380 3.698954 2.612803 3.015431 2.493622 3.630692 5.517606 6.490726 6.672022 7.678770 4.487112 5.229986 3.076878 5.028416 2.829235 5.492244 5.861602 6.733698 8.012504 8.572298 7.995653 6.716213 5.986160 6.501539 8.715178 9.617241 8.686616 6.477802 4.203694 0.000000 2.146393 4.288749 3.336569 3.792342 2.816765 4.037736 5.415066 6.570418 6.637544 7.610643 4.483449 5.351768 3.017208 5.268831 2.633101 5.546962 6.254032 6.328037 7.624899 8.101486 7.417586 6.077828 5.432142 6.195859 8.408490 9.167723 8.069841 5.739296 3.488931 1.099190 0.000000 2.148407 4.267218 3.301546 3.737804 2.842407 4.043875 5.292320 6.474565 6.497408 7.445349 4.430346 5.308482 3.129013 5.357144 2.596138 5.994981 6.126116 7.088282 8.276386 8.717118 8.078851 6.859764 6.286238 6.968777 9.010868 9.722524 8.683856 6.558683 4.772925 1.101068 1.777032 0.000000 2.128042 4.072082 2.758338 2.740490 3.380022 4.327978 6.603680 7.481521 7.733061 8.750571 5.540659 6.192605 4.145888 5.817731 3.918851 6.239881 6.565453 7.675490 8.987884 9.595123 9.027517 7.724177 6.958672 7.366845 9.660417 10.650244 9.725341 7.464777 5.025440 1.096960 1.783657 1.783856 0.000000 3.695391 1.489157 2.615226 3.016131 3.611476 2.474272 6.511550 5.587469 6.726342 7.740702 5.217932 4.531830 4.931705 3.085484 5.901620 3.402707 2.883934 6.456356 7.502892 8.674071 8.924944 8.070365 6.790311 5.571277 7.556286 9.534086 9.939526 8.541016 5.925833 5.132268 5.728787 5.706886 5.372816 0.000000 4.288657 2.145018 3.334387 3.782741 4.023806 2.803689 6.470524 5.331279 6.523933 7.479555 5.271810 4.438983 5.229570 3.102192 6.216216 3.656603 2.496547 6.717355 7.624808 8.778662 9.115399 8.377258 7.148320 5.871925 7.596527 9.564327 10.111549 8.903952 6.571053 5.732020 6.401141 6.138334 6.044419 1.099881 0.000000 4.260537 2.141878 3.310151 3.754226 4.011695 2.806786 6.633734 5.526406 6.739468 7.724961 5.369781 4.556698 5.192836 3.007013 6.253863 2.931579 2.858217 5.985428 6.997957 8.252836 8.611377 7.815621 6.473726 5.004524 6.962329 9.089663 9.665882 8.376068 5.736753 5.703255 6.130844 6.370041 5.997952 1.100386 1.771800 0.000000 4.068593 2.131936 2.762268 2.742543 4.313479 3.365185 7.491214 6.668175 7.777791 8.802239 6.175109 5.583167 5.728705 4.161605 6.597916 4.425363 3.962345 7.443005 8.532531 9.707417 9.916419 9.001070 7.716138 6.542400 8.593393 10.586716 10.927792 9.412548 6.628071 5.374686 6.041848 6.002484 5.392455 1.096933 1.787541 1.785850 0.000000 6.522507 5.593816 6.739020 7.754482 5.226157 4.537966 3.691660 1.488246 2.612463 3.012431 3.611784 2.472824 4.922001 3.083508 5.897287 3.405308 2.896868 3.877303 3.792489 4.620480 5.391945 5.458943 4.751014 3.712822 3.556807 5.008243 6.234504 6.340753 6.088826 7.673295 7.814314 7.731831 8.598009 5.762380 5.346109 5.552845 6.848695 0.000000 6.513943 5.352509 6.563038 7.519202 5.305518 4.460546 4.288671 2.146755 3.326967 3.770561 4.037760 2.815772 5.244791 3.106938 6.238965 3.654461 2.509792 4.812044 4.854059 5.716166 6.443501 6.419368 5.638315 4.495671 4.579195 6.101782 7.281282 7.246610 6.702735 7.746030 8.035802 7.778404 8.602859 5.345089 4.749124 5.241691 6.391517 1.100205 0.000000 7.503191 6.674959 7.791864 8.817815 6.183361 5.588825 4.062352 2.130213 2.757822 2.736695 4.312747 3.363619 5.715816 4.159213 6.590981 4.427999 3.975386 4.325598 3.887934 4.478031 5.357505 5.689951 5.208894 4.364884 3.559811 4.635178 6.076256 6.596081 6.827283 8.582078 8.680789 8.570913 9.543265 6.848814 6.392991 6.630626 7.931135 1.096893 1.788110 0.000000 6.615542 5.524188 6.730835 7.718695 5.354647 4.552671 4.254730 2.139110 3.312664 3.759003 3.998966 2.791937 5.162220 2.999019 6.226233 2.923222 2.879683 3.434088 3.365692 4.438165 5.349041 5.398445 4.535715 3.075651 2.938213 4.855168 6.283807 6.360775 5.857028 7.829952 7.903299 8.037423 8.714130 5.561371 5.264111 5.149180 6.639718 1.100305 1.772870 1.785009 0.000000 5.508640 6.475774 6.660171 7.665322 4.482671 5.217753 1.486635 3.693486 2.608952 3.012329 2.490808 3.628922 3.065808 5.027830 2.812556 5.531783 5.845875 4.504227 4.926918 4.678565 3.946097 3.407991 3.717290 5.134771 5.792478 5.410540 4.242836 3.317136 4.537218 5.630836 5.389283 5.236427 6.717132 7.654736 7.688587 7.848623 8.561795 5.125580 5.728070 5.366037 5.694781 0.000000 5.328165 6.474955 6.515777 7.461212 4.461773 5.312296 2.147009 4.260296 3.286065 3.716266 2.860547 4.052822 3.166601 5.364688 2.648349 6.040729 6.108805 5.451684 5.959189 5.771346 5.038870 4.431607 4.650583 5.969993 6.787139 6.488984 5.289372 4.218397 5.080572 5.299708 5.188613 4.713919 6.346556 7.715249 7.713398 8.057929 8.552389 5.697422 6.131477 5.989076 6.361102 1.101243 0.000000 5.353858 6.534191 6.587100 7.558445 4.438203 5.319077 2.142534 4.284662 3.343967 3.806892 2.791699 4.024764 2.961487 5.260506 2.545992 5.584897 6.234361 4.296206 4.870141 4.589123 3.627534 2.812175 3.234329 4.976210 5.848927 5.426155 3.917477 2.456219 3.829366 5.317301 4.875270 5.035261 6.387573 7.789152 7.974443 7.924789 8.653260 5.725013 6.398028 6.038400 6.125288 1.099857 1.777359 0.000000 6.597417 7.469636 7.724976 8.741268 5.537564 6.182565 2.124169 4.068200 2.757007 2.740645 3.377413 4.326819 4.130235 5.816316 3.900639 6.273146 6.554658 4.872960 4.999148 4.481296 3.739935 3.573278 4.178585 5.639352 5.840176 5.032479 3.801008 3.511570 5.369298 6.719385 6.451232 6.295638 7.802376 8.582001 8.552300 8.730043 9.525690 5.367406 6.044258 5.385021 5.987461 1.096890 1.786173 1.782119 0.000000 C16H22B2IN4(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 0 396.7244699999999 AuxInfo=1/0/N:30,34,42,38,3,9,1,2,7,8,13,14,5,6,11,12;20,19,21,18,22,23,29/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(2,3)(4,5)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,2.3,3.3,4.3,5.3,6.3/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3C3C3C3C3C3HHHHHICHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s21;s18s22;s18;s19;s20;s21;s22;s23;s1;s30;s30;s30;s2;s34;s34;s34;s8;s38;s38;s38;s7;s42;s42;s42;/rC:-3.3697,-.4649,.7734;-3.5561,1.2364,-.6579;-4.2722,.2013,-.048;-5.3225,-.0366,-.1902;-2.1752,.1639,.6589;-2.2935,1.1899,-.2146;1.2922,.9598,1.9057;1.1649,2.6247,.4296;1.968,2.0759,1.4325;2.9392,2.4352,1.7588;.1285,.8604,1.2113;.0568,1.8797,.3204;-.8791,-.204,1.2677;-1.0667,1.9892,-.7489;-.8856,-.9324,2.2164;-.6904,1.4873,-1.804;-1.3795,3.1597,-.8884;2.0939,.1304,-1.5029;3.3463,.7427,-1.5898;4.404,.2956,-.7976;4.2127,-.7783,.0728;2.964,-1.399,.1571;1.9105,-.9227,-.6147;1.2616,.4854,-2.1181;3.4961,1.575,-2.2833;5.3827,.7759,-.8675;5.0423,-1.14,.6866;2.8189,-2.2491,.8313;-.1,-2.0958,-.6438;-3.5736,-1.6318,1.6778;-2.8859,-2.4515,1.4263;-3.3954,-1.355,2.7285;-4.6035,-1.9975,1.5841;-4.0043,2.2453,-1.6573;-3.8419,3.2676,-1.2854;-3.4359,2.1443,-2.5941;-5.0708,2.1117,-1.8763;1.4118,3.7992,-.4505;.6265,4.56,-.3277;2.3837,4.2491,-.2136;1.4125,3.4962,-1.5082;1.6573,-.0029,2.9781;.9624,.0657,3.8296;1.6283,-1.0372,2.6053;2.6727,.2089,3.3349; 0.2834071 0.1887939 0.1468904 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 465 465 465 465 465 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1188.57066096356 -1188.57066096 1 0.7700 9.944139088384e+02 -7.234832168124e+03 2.781102664623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572414280 LenY= 1572194788 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. 0.7700 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 13558 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 4.09D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 4.32D+01 1.37D+00. 135 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 1.83D+00 1.72D-01. 135 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 4.76D-02 2.61D-02. 135 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 9.12D-04 2.92D-03. 135 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 9.97D-06 2.36D-04. 135 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 9.48D-08 3.32D-05. 76 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 8.89D-10 2.32D-06. 16 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 7.98D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 7.07D-14 1.46D-08. 1 vectors produced by pass 10 Test12= 6.40D-14 1.00D-09 XBig12= 7.31D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1041 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.92 Bohr**3. 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AuxInfo=1/0/N:30,34,42,38,3,9,1,2,7,8,13,14,5,6,11,12;20,19,21,18,22,23,29/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(2,3)(4,5)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,2.3,3.3,4.3,5.3,6.3/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3C3C3C3C3C3HHHHHICHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s21;s18s22;s18;s19;s20;s21;s22;s23;s1;s30;s30;s30;s2;s34;s34;s34;s8;s38;s38;s38;s7;s42;s42;s42;/rC:-3.3308,-.6236,.8791;-3.6108,.9779,-.6488;-4.2698,-.0548,.0261;-5.307,-.3546,-.0944;-2.171,.058,.7194;-2.3458,1.023,-.2123;1.2553,1.1042,1.8927;1.036,2.6699,.3218;1.8704,2.2237,1.3498;2.823,2.6513,1.6475;.0956,.9039,1.2135;-.0324,1.8636,.2646;-.8551,-.2058,1.3397;-1.1643,1.8514,-.8014;-.8201,-.8759,2.3298;-.7665,1.3078,-1.8277;-1.5379,2.9939,-1.0076;2.0856,.1166,-1.4665;3.3041,.7864,-1.5982;4.3867,.4423,-.7883;4.2548,-.5866,.1453;3.0404,-1.2647,.2748;1.9606,-.89,-.5164;1.2335,.3911,-2.0957;3.4079,1.5827,-2.3405;5.3389,.9675,-.8933;5.1045,-.8679,.7735;2.9423,-2.0797,.999;.0136,-2.1649,-.4622;-3.4703,-1.7438,1.8522;-2.7419,-2.5404,1.6447;-3.3026,-1.3964,2.8835;-4.4802,-2.1671,1.7875;-4.1147,1.9013,-1.7028;-4.0041,2.9508,-1.393;-3.5456,1.7744,-2.636;-5.1737,1.7001,-1.9061;1.2181,3.8013,-.6277;.3949,4.5265,-.5446;2.1663,4.314,-.4246;1.2304,3.4365,-1.6657;1.6741,.227,3.0175;.9799,.31,3.8683;1.6974,-.8278,2.7066;2.6785,.5117,3.3541; Gaussian 16 25-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C16H22B2IN4)] 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 0 396.7244699999999 AuxInfo=1/0/N:30,34,42,38,3,9,1,2,7,8,13,14,5,6,11,12;20,19,21,18,22,23,29/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(2,3)(4,5)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,2.3,3.3,4.3,5.3,6.3/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3C3C3C3C3C3HHHHHICHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s21;s18s22;s18;s19;s20;s21;s22;s23;s1;s30;s30;s30;s2;s34;s34;s34;s8;s38;s38;s38;s7;s42;s42;s42;/rC:-3.3308,-.6236,.8791;-3.6108,.9779,-.6488;-4.2698,-.0548,.0261;-5.307,-.3546,-.0944;-2.171,.058,.7194;-2.3458,1.023,-.2123;1.2553,1.1042,1.8927;1.036,2.6699,.3218;1.8704,2.2237,1.3498;2.823,2.6513,1.6475;.0956,.9039,1.2135;-.0324,1.8636,.2646;-.8551,-.2058,1.3397;-1.1643,1.8514,-.8014;-.8201,-.8759,2.3298;-.7665,1.3078,-1.8277;-1.5379,2.9939,-1.0076;2.0856,.1166,-1.4665;3.3041,.7864,-1.5982;4.3867,.4423,-.7883;4.2548,-.5866,.1453;3.0404,-1.2647,.2748;1.9606,-.89,-.5164;1.2335,.3911,-2.0957;3.4079,1.5827,-2.3405;5.3389,.9675,-.8933;5.1045,-.8679,.7735;2.9423,-2.0797,.999;.0136,-2.1649,-.4622;-3.4703,-1.7438,1.8522;-2.7419,-2.5404,1.6447;-3.3026,-1.3964,2.8835;-4.4802,-2.1671,1.7875;-4.1147,1.9013,-1.7028;-4.0041,2.9508,-1.393;-3.5456,1.7744,-2.636;-5.1737,1.7001,-1.9061;1.2181,3.8013,-.6277;.3949,4.5265,-.5446;2.1663,4.314,-.4246;1.2304,3.4365,-1.6657;1.6741,.227,3.0175;.9799,.31,3.8683;1.6974,-.8278,2.7066;2.6785,.5117,3.3541; chk=51_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 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: "51_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1181 A 1040 A 1040 1605 1181 91 90 2270.7929423441 45 45 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 Grimme-D2 -0.0480086443 0.000000 2.231053 0.000000 1.390305 1.398622 0.000000 2.219313 2.226995 1.086284 0.000000 1.354753 2.188866 2.213270 3.266022 0.000000 2.207425 1.338950 2.218176 3.268009 1.352695 0.000000 5.004511 5.491289 5.945966 7.009985 3.769689 4.172022 0.000000 5.497888 5.039633 5.971861 7.039430 4.155068 3.799242 2.228725 0.000000 5.948175 5.965712 6.681730 7.761893 4.628159 4.653815 1.387897 1.397151 0.000000 7.013138 7.033250 7.762681 8.841082 5.703125 5.729430 2.216094 2.225082 1.085770 0.000000 3.766386 4.148663 4.624534 5.699335 2.469252 2.829812 1.358770 2.190458 2.215847 3.268004 0.000000 4.176501 3.797867 4.657548 5.733224 2.835540 2.507166 2.210338 1.339750 2.219879 3.268940 1.355644 0.000000 2.552582 3.598475 3.661769 4.679491 1.478465 2.478076 2.544778 3.589175 3.651134 4.667541 1.466757 2.472864 0.000000 3.693735 2.602301 3.736690 4.746352 2.557816 1.558628 3.697420 2.602448 3.738345 4.747088 2.558318 1.554866 2.985304 0.000000 2.910602 4.482900 4.228668 5.126426 2.300101 3.520785 2.901633 4.477743 4.219809 5.116531 2.291854 3.520007 1.196057 4.166674 0.000000 4.199144 3.096601 4.191265 5.136477 3.165772 2.277010 4.239189 3.118448 4.229446 5.173585 3.186759 2.285911 3.511605 1.227598 4.696413 0.000000 4.456509 2.913763 4.222123 5.123633 3.464462 2.273677 4.448001 2.915010 4.215082 5.117038 3.459736 2.272148 4.026671 1.219568 5.160324 2.027398 0.000000 5.948675 5.818883 6.530580 7.533513 4.785361 4.693787 3.598555 3.289290 3.523884 4.082357 3.429650 3.245686 4.077567 3.743457 4.882631 3.111871 4.649613 0.000000 7.221316 6.982461 7.791731 8.815549 5.989859 5.822235 4.060213 3.518308 3.579353 3.774065 4.267788 3.970209 5.187981 4.662160 5.933113 4.110306 5.354150 1.396768 0.000000 7.967218 8.016676 8.708988 9.751092 6.739743 6.782028 4.175177 4.173971 3.751879 3.641148 4.757513 4.759950 5.694341 5.727063 6.210603 5.327768 6.454430 2.421046 1.395091 0.000000 7.621134 8.058958 8.542083 9.567611 6.483527 6.803467 3.861319 4.582248 3.877360 3.845854 4.545525 4.939417 5.261498 6.017212 5.532717 5.717984 6.906862 2.792531 2.414268 1.395590 0.000000 6.431858 7.079655 7.413904 8.404979 5.395004 5.872179 3.378820 4.416027 3.833187 4.155294 3.775728 4.385028 4.175015 5.343030 4.390678 5.052836 6.382889 2.419083 2.790102 2.420043 1.396918 0.000000 5.478801 5.877693 6.309543 7.299458 4.415406 4.721982 3.206009 3.772339 3.631209 4.238719 3.112717 3.487702 3.441168 4.166694 3.979128 3.739908 5.250257 1.389788 2.405338 2.781197 2.406962 1.390138 0.000000 5.541863 5.089788 5.915083 6.880346 4.430164 4.093681 4.051767 3.328161 3.954151 4.652556 3.536795 3.056438 4.064589 3.091498 5.040615 2.216404 3.954670 1.094133 2.165914 3.413859 3.886661 3.409654 2.159602 0.000000 7.787403 7.244994 8.199370 9.205765 6.543032 6.160142 4.773187 3.727728 4.048842 4.169927 4.905418 4.324456 5.908999 4.831722 6.762618 4.214720 5.313047 2.159182 1.093628 2.160602 3.406295 3.883688 3.396540 2.491524 0.000000 8.990943 8.953097 9.706630 10.757352 7.734753 7.715047 4.945404 4.784374 4.317451 3.952349 5.651108 5.567301 6.687994 6.563641 7.191694 6.185878 7.170085 3.411301 2.161007 1.092469 2.160797 3.410293 3.873664 4.316488 2.490391 0.000000 8.439458 9.021430 9.439142 10.460140 7.334321 7.749450 4.467462 5.410432 4.511009 4.284126 5.331180 5.840146 6.022930 7.012287 6.125584 6.780001 7.887134 3.885988 3.406315 2.161297 1.093472 2.160181 3.398286 4.980117 4.310650 2.490374 0.000000 6.440953 7.416662 7.553892 8.498314 5.549167 6.249609 3.712433 5.162480 4.448690 4.776695 4.129336 4.993715 4.248269 5.963100 4.168416 5.763701 7.059701 3.411192 3.884672 3.411939 2.163547 1.094651 2.162279 4.312935 4.978214 4.313912 2.488837 0.000000 3.919072 4.800822 4.799841 5.632079 3.333094 3.973849 4.215996 5.003522 5.098057 5.961434 3.497468 4.093724 2.799882 4.199153 3.186117 3.812184 5.414535 3.241437 4.563830 5.101804 4.566016 3.242754 2.327925 3.269502 5.393911 6.193298 5.396892 3.274076 0.000000 1.490380 3.698954 2.612803 3.015431 2.493622 3.630692 5.517606 6.490726 6.672022 7.678770 4.487112 5.229986 3.076878 5.028416 2.829235 5.492244 5.861602 6.733698 8.012504 8.572298 7.995653 6.716213 5.986160 6.501539 8.715178 9.617241 8.686616 6.477802 4.203694 0.000000 2.146393 4.288749 3.336569 3.792342 2.816765 4.037736 5.415066 6.570418 6.637544 7.610643 4.483449 5.351768 3.017208 5.268831 2.633101 5.546962 6.254032 6.328037 7.624899 8.101486 7.417586 6.077828 5.432142 6.195859 8.408490 9.167723 8.069841 5.739296 3.488931 1.099190 0.000000 2.148407 4.267218 3.301546 3.737804 2.842407 4.043875 5.292320 6.474565 6.497408 7.445349 4.430346 5.308482 3.129013 5.357144 2.596138 5.994981 6.126116 7.088282 8.276386 8.717118 8.078851 6.859764 6.286238 6.968777 9.010868 9.722524 8.683856 6.558683 4.772925 1.101068 1.777032 0.000000 2.128042 4.072082 2.758338 2.740490 3.380022 4.327978 6.603680 7.481521 7.733061 8.750571 5.540659 6.192605 4.145888 5.817731 3.918851 6.239881 6.565453 7.675490 8.987884 9.595123 9.027517 7.724177 6.958672 7.366845 9.660417 10.650244 9.725341 7.464777 5.025440 1.096960 1.783657 1.783856 0.000000 3.695391 1.489157 2.615226 3.016131 3.611476 2.474272 6.511550 5.587469 6.726342 7.740702 5.217932 4.531830 4.931705 3.085484 5.901620 3.402707 2.883934 6.456356 7.502892 8.674071 8.924944 8.070365 6.790311 5.571277 7.556286 9.534086 9.939526 8.541016 5.925833 5.132268 5.728787 5.706886 5.372816 0.000000 4.288657 2.145018 3.334387 3.782741 4.023806 2.803689 6.470524 5.331279 6.523933 7.479555 5.271810 4.438983 5.229570 3.102192 6.216216 3.656603 2.496547 6.717355 7.624808 8.778662 9.115399 8.377258 7.148320 5.871925 7.596527 9.564327 10.111549 8.903952 6.571053 5.732020 6.401141 6.138334 6.044419 1.099881 0.000000 4.260537 2.141878 3.310151 3.754226 4.011695 2.806786 6.633734 5.526406 6.739468 7.724961 5.369781 4.556698 5.192836 3.007013 6.253863 2.931579 2.858217 5.985428 6.997957 8.252836 8.611377 7.815621 6.473726 5.004524 6.962329 9.089663 9.665882 8.376068 5.736753 5.703255 6.130844 6.370041 5.997952 1.100386 1.771800 0.000000 4.068593 2.131936 2.762268 2.742543 4.313479 3.365185 7.491214 6.668175 7.777791 8.802239 6.175109 5.583167 5.728705 4.161605 6.597916 4.425363 3.962345 7.443005 8.532531 9.707417 9.916419 9.001070 7.716138 6.542400 8.593393 10.586716 10.927792 9.412548 6.628071 5.374686 6.041848 6.002484 5.392455 1.096933 1.787541 1.785850 0.000000 6.522507 5.593816 6.739020 7.754482 5.226157 4.537966 3.691660 1.488246 2.612463 3.012431 3.611784 2.472824 4.922001 3.083508 5.897287 3.405308 2.896868 3.877303 3.792489 4.620480 5.391945 5.458943 4.751014 3.712822 3.556807 5.008243 6.234504 6.340753 6.088826 7.673295 7.814314 7.731831 8.598009 5.762380 5.346109 5.552845 6.848695 0.000000 6.513943 5.352509 6.563038 7.519202 5.305518 4.460546 4.288671 2.146755 3.326967 3.770561 4.037760 2.815772 5.244791 3.106938 6.238965 3.654461 2.509792 4.812044 4.854059 5.716166 6.443501 6.419368 5.638315 4.495671 4.579195 6.101782 7.281282 7.246610 6.702735 7.746030 8.035802 7.778404 8.602859 5.345089 4.749124 5.241691 6.391517 1.100205 0.000000 7.503191 6.674959 7.791864 8.817815 6.183361 5.588825 4.062352 2.130213 2.757822 2.736695 4.312747 3.363619 5.715816 4.159213 6.590981 4.427999 3.975386 4.325598 3.887934 4.478031 5.357505 5.689951 5.208894 4.364884 3.559811 4.635178 6.076256 6.596081 6.827283 8.582078 8.680789 8.570913 9.543265 6.848814 6.392991 6.630626 7.931135 1.096893 1.788110 0.000000 6.615542 5.524188 6.730835 7.718695 5.354647 4.552671 4.254730 2.139110 3.312664 3.759003 3.998966 2.791937 5.162220 2.999019 6.226233 2.923222 2.879683 3.434088 3.365692 4.438165 5.349041 5.398445 4.535715 3.075651 2.938213 4.855168 6.283807 6.360775 5.857028 7.829952 7.903299 8.037423 8.714130 5.561371 5.264111 5.149180 6.639718 1.100305 1.772870 1.785009 0.000000 5.508640 6.475774 6.660171 7.665322 4.482671 5.217753 1.486635 3.693486 2.608952 3.012329 2.490808 3.628922 3.065808 5.027830 2.812556 5.531783 5.845875 4.504227 4.926918 4.678565 3.946097 3.407991 3.717290 5.134771 5.792478 5.410540 4.242836 3.317136 4.537218 5.630836 5.389283 5.236427 6.717132 7.654736 7.688587 7.848623 8.561795 5.125580 5.728070 5.366037 5.694781 0.000000 5.328165 6.474955 6.515777 7.461212 4.461773 5.312296 2.147009 4.260296 3.286065 3.716266 2.860547 4.052822 3.166601 5.364688 2.648349 6.040729 6.108805 5.451684 5.959189 5.771346 5.038870 4.431607 4.650583 5.969993 6.787139 6.488984 5.289372 4.218397 5.080572 5.299708 5.188613 4.713919 6.346556 7.715249 7.713398 8.057929 8.552389 5.697422 6.131477 5.989076 6.361102 1.101243 0.000000 5.353858 6.534191 6.587100 7.558445 4.438203 5.319077 2.142534 4.284662 3.343967 3.806892 2.791699 4.024764 2.961487 5.260506 2.545992 5.584897 6.234361 4.296206 4.870141 4.589123 3.627534 2.812175 3.234329 4.976210 5.848927 5.426155 3.917477 2.456219 3.829366 5.317301 4.875270 5.035261 6.387573 7.789152 7.974443 7.924789 8.653260 5.725013 6.398028 6.038400 6.125288 1.099857 1.777359 0.000000 6.597417 7.469636 7.724976 8.741268 5.537564 6.182565 2.124169 4.068200 2.757007 2.740645 3.377413 4.326819 4.130235 5.816316 3.900639 6.273146 6.554658 4.872960 4.999148 4.481296 3.739935 3.573278 4.178585 5.639352 5.840176 5.032479 3.801008 3.511570 5.369298 6.719385 6.451232 6.295638 7.802376 8.582001 8.552300 8.730043 9.525690 5.367406 6.044258 5.385021 5.987461 1.096890 1.786173 1.782119 0.000000 C16H22B2IN4(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 0 396.7244699999999 AuxInfo=1/0/N:30,34,42,38,3,9,1,2,7,8,13,14,5,6,11,12;20,19,21,18,22,23,29/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);(2,3)(4,5)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,2.3,3.3,4.3,5.3,6.3/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3C3C3C3C3C3HHHHHICHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s13;s14;s14;;s18;s19;s20;s21;s18s22;s18;s19;s20;s21;s22;s23;s1;s30;s30;s30;s2;s34;s34;s34;s8;s38;s38;s38;s7;s42;s42;s42;/rC:-3.3697,-.4649,.7734;-3.5561,1.2364,-.6579;-4.2722,.2013,-.048;-5.3225,-.0366,-.1902;-2.1752,.1639,.6589;-2.2935,1.1899,-.2146;1.2922,.9598,1.9057;1.1649,2.6247,.4296;1.968,2.0759,1.4325;2.9392,2.4352,1.7588;.1285,.8604,1.2113;.0568,1.8797,.3204;-.8791,-.204,1.2677;-1.0667,1.9892,-.7489;-.8856,-.9324,2.2164;-.6904,1.4873,-1.804;-1.3795,3.1597,-.8884;2.0939,.1304,-1.5029;3.3463,.7427,-1.5898;4.404,.2956,-.7976;4.2127,-.7783,.0728;2.964,-1.399,.1571;1.9105,-.9227,-.6147;1.2616,.4854,-2.1181;3.4961,1.575,-2.2833;5.3827,.7759,-.8675;5.0423,-1.14,.6866;2.8189,-2.2491,.8313;-.1,-2.0958,-.6438;-3.5736,-1.6318,1.6778;-2.8859,-2.4515,1.4263;-3.3954,-1.355,2.7285;-4.6035,-1.9975,1.5841;-4.0043,2.2453,-1.6573;-3.8419,3.2676,-1.2854;-3.4359,2.1443,-2.5941;-5.0708,2.1117,-1.8763;1.4118,3.7992,-.4505;.6265,4.56,-.3277;2.3837,4.2491,-.2136;1.4125,3.4962,-1.5082;1.6573,-.0029,2.9781;.9624,.0657,3.8296;1.6283,-1.0372,2.6053;2.6727,.2089,3.3349; 0.2834071 0.1887939 0.1468904 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1165 1165 1165 1165 1165 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1189.06685967585 -1189.29197527864 -0.225115602791 -1189.52469319856 -0.232717919919 -1189.52509854390 -0.000405345339 -1189.52523487003 -0.000136326133 -1189.52527114258 -0.000036272550 -1189.52527652944 -0.000005386863 -1189.52528107433 -0.000004544881 -1189.52528669781 -0.000005623487 -1189.52529293788 -0.000006240068 -1189.52529910622 -0.000006168342 -1189.52530160124 -0.000002495020 -1189.52530214078 -0.000000539540 -1189.52530226306 -0.000000122279 -1189.52530228247 -0.000000019406 -1189.52530228852 -0.000000006058 -1189.52530229024 -0.000000001717 -1189.52530229112 -0.000000000880 -1189.52530229153 -0.000000000411 -1189.52530229164 -0.000000000106 -1189.52530229155 0.000000000086 -1189.52530229155 0.000000000004 -1189.52530229 22 0.7698 1.000289307136e+03 -7.242628079531e+03 2.782068536404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570049194 LenY= 1568653252 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. 0.7698 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 H N N C C C H N N B B H H H C C C C C C H H H H H I C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00434 0.00156 -0.00273 0.00003 -0.01667 0.00163 0.00528 0.00221 -0.00382 0.00010 -0.01367 0.00233 0.04092 -0.00022 -0.00403 0.00044 0.00032 -0.00646 0.01564 0.00070 0.01298 -0.00564 0.27656 0.00254 0.00087 0.00007 0.00099 0.00244 0.00005 0.00288 0.00135 0.00140 0.00000 -0.00135 0.00099 0.00098 0.00002 -0.00182 0.00146 0.00003 0.00131 -0.00254 0.00114 0.00089 0.00006 4.87928 1.75486 -3.06841 0.12486 -5.38678 0.52557 5.94102 2.48825 -4.28911 0.46477 -4.41717 0.75122 58.70086 -0.31224 -18.00848 1.94677 1.41897 -7.26384 17.58314 0.78758 14.59181 -6.33836 310.90906 11.36140 3.88440 0.30648 4.43119 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-12-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1189.5253023 S2=0.769766 S2-1=0. 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