Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 83 84 424 (5D, 7F) def2SVP 138 138 C1[X(C11H28BN3O4P)] C1[X(C11H28BN3O4P)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 279.920161 0 2 AuxInfo=1/0/N:5,9,13,17,21,25,39,40,31,33,34,29,3,2,4,35,37,36,38,1,30/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14,15)(16,17)(18,19)/CRV:10.3,11.3,12.4,16.1,17.1,20.4,21.2/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4H2CHC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;s30;s31;s31;s31;s33;s33;s34;s34;s36;s38;s39;s39;s39;s40;s40;s40;s29;s29;/rC:-1.6924,-.1326,-.2667;-1.9068,-1.4344,.7666;-1.7101,1.1995,.7572;-3.059,.1578,-1.2102;-1.5767,2.5171,.1498;-2.2001,3.2465,.6945;-.5288,2.8615,.1756;-1.9165,2.4923,-.8942;-1.2248,1.1415,2.1276;-1.9147,1.6937,2.7891;-1.1785,.1025,2.4761;-.2186,1.5849,2.2142;-3.1516,-1.5826,1.4936;-3.6436,-.6102,1.6286;-3.858,-2.2604,.9787;-2.9558,-1.9949,2.4973;-1.0911,-2.635,.6854;-.978,-3.0614,1.6951;-1.545,-3.4067,.0367;-.0808,-2.4126,.3226;-3.1637,-.4436,-2.5245;-2.1882,-.8313,-2.847;-3.8911,-1.2762,-2.5383;-3.4909,.3066,-3.2648;-4.2828,.7496,-.7139;-5.0896,.0011,-.6029;-4.1051,1.2229,.2601;-4.6384,1.5281,-1.4113;-.1477,-.3093,-1.359;.8754,-.2081,-.3677;1.8785,-.106,.6062;1.2675,-.2733,1.496;2.6792,-1.3029,.2849;2.2829,1.307,.4776;2.3549,-2.411,.6565;3.7374,-1.0882,-.4989;1.776,2.2016,1.1284;3.1758,1.5467,-.4816;4.4699,-2.2356,-.8838;3.5114,2.9032,-.6996;5.2942,-1.8757,-1.5101;4.8652,-2.767,-.0056;3.8378,-2.9322,-1.4539;4.2829,2.9053,-1.4779;2.6345,3.4754,-1.0377;3.8969,3.3696,.2186;.0117,-1.3791,-1.9051;-.0287,.704,-2.0199; /usr/local/CompChem/Gaussian/g16/g16 Output=4fos_2COOMe_TS.log chk=4fos_2COOMe_TS.chk Mem=24000MB NProc=16 #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 46 47 48 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 30 31 31 31 33 33 34 34 36 38 39 39 39 40 40 40 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 47 48 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6758 1.6803 1.6858 1.9001 1.4491 1.4538 1.457 1.4549 1.4492 1.4472 1.1034 1.1033 1.0983 1.1039 1.0969 1.1029 1.0981 1.1062 1.1026 1.1019 1.1056 1.0963 1.0982 1.1057 1.1035 1.1061 1.0974 1.104 1.4281 1.2117 1.2156 1.4018 1.0922 1.4755 1.4753 1.2129 1.3343 1.2169 1.3322 1.4146 1.4142 1.096 1.0999 1.1 1.0959 1.1003 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 1 30 30 47 30 30 30 32 32 33 31 31 35 31 31 37 33 34 36 36 36 41 41 42 38 38 38 44 44 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 34 34 34 36 38 39 39 39 39 39 39 40 40 40 40 40 40 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 47 48 47 48 48 32 33 34 33 34 34 35 36 36 37 38 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 103.8116 112.0329 112.7205 101.3005 115.6326 110.6921 119.9144 122.3626 115.1843 117.5129 122.6039 113.466 119.6488 124.3368 114.8103 109.8946 111.0713 110.3374 108.5905 108.0216 108.8511 109.636 110.559 111.236 108.0449 108.7852 108.5014 110.857 112.1931 110.0235 108.2841 107.3826 107.9328 109.0252 112.2659 111.596 108.0419 106.6831 109.014 110.404 111.7979 110.3495 108.3519 107.8451 107.9662 111.9893 110.1053 110.1282 108.7231 107.7938 107.9859 100.1819 116.6252 108.3327 106.3331 104.3686 118.5601 98.8915 100.25 101.8505 110.8946 111.7857 127.528 121.9568 115.3288 122.6187 122.905 114.7648 122.1366 116.1053 116.272 106.1778 111.1413 110.9258 110.1593 110.1178 108.3211 106.1657 110.9189 111.1821 109.9859 110.2017 108.3848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 29 29 30 30 31 31 3 3 -1 -2 179.8933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0734 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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 1 1 47 47 47 48 48 48 30 30 32 32 34 34 30 30 32 32 33 33 31 35 31 37 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 33 33 34 34 36 36 36 38 38 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 36 36 38 38 39 39 39 40 40 40 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 30 47 48 30 47 48 30 47 48 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 35 36 35 36 35 36 37 38 37 38 37 38 39 39 40 40 41 42 43 44 45 46 65.2243 -133.7221 -43.268 117.7855 -168.9093 -7.8558 -178.5201 31.469 -62.22 147.7691 57.4857 -92.5252 -92.9952 73.7973 156.9145 -36.2931 33.7498 -159.4578 -67.3546 46.8283 -176.3275 51.8533 166.0362 -57.1196 166.2822 -79.5348 57.3093 -25.3105 95.8892 -143.9385 172.3311 -66.4693 53.7031 148.1083 -92.2097 30.5218 -50.0104 69.6716 -167.597 143.8794 -95.9377 24.8656 -63.4454 56.7376 177.5409 -137.747 -18.7295 101.8911 71.1526 -169.8299 -49.2093 -14.3714 106.3299 -133.4944 177.6249 -61.6739 58.5019 -105.7139 15.3809 134.3521 61.6501 -177.2551 -58.284 15.7767 129.0616 -98.8284 -106.0422 7.2427 139.3527 127.8335 -118.8815 13.2285 -80.3989 96.1298 23.3201 -160.1512 165.8953 -17.576 91.0778 -83.9586 -13.6332 171.3304 -155.9406 29.023 -176.2958 0.2075 175.442 0.3633 -179.6641 -59.8677 60.7088 177.3201 -63.2227 57.4573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 444 A 424 A 708 444 1976.4585906910 48 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 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01418 0.00026 0.00095 0.00140 0.00172 0.00185 0.00249 0.00272 0.00289 0.00299 0.00325 0.00346 0.00472 0.00519 0.00686 0.00809 0.00819 0.01291 0.01635 0.01945 0.02029 0.02079 0.02217 0.02533 0.02815 0.03096 0.03705 0.04192 0.04842 0.05161 0.05197 0.05625 0.05993 0.06062 0.06094 0.06117 0.06125 0.06158 0.06179 0.06200 0.06281 0.06311 0.06339 0.06372 0.06811 0.07198 0.08211 0.08218 0.08462 0.08469 0.10179 0.10315 0.10923 0.11766 0.12605 0.12727 0.12733 0.13036 0.13276 0.13292 0.13407 0.13486 0.14705 0.15707 0.15808 0.16572 0.16625 0.16880 0.17058 0.17278 0.17384 0.17581 0.17750 0.18080 0.18142 0.18273 0.18640 0.18894 0.18950 0.19034 0.19090 0.19474 0.20626 0.20902 0.21372 0.23006 0.23147 0.23359 0.24954 0.25509 0.25621 0.25753 0.25860 0.28186 0.28874 0.31839 0.32448 0.32658 0.32719 0.32856 0.33049 0.33254 0.33313 0.33359 0.33490 0.33640 0.33663 0.33843 0.34084 0.34367 0.34470 0.34534 0.34585 0.34994 0.35305 0.35388 0.35441 0.35532 0.35613 0.36172 0.36501 0.36666 0.36872 0.38389 0.38962 0.39147 0.39511 0.39757 0.40170 0.40551 0.40828 0.42034 0.43327 0.50099 0.50944 0.55028 0.86575 0.89233 1.130108160e-12 0.00000000e+00 Linear search 1 2 0.00016271 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.16303 3.18584 3.18566 3.59132 2.73717 2.74439 2.75274 2.75099 2.73907 2.73580 2.08447 2.08595 2.07504 2.08505 2.07273 2.08453 2.07473 2.08974 2.08466 2.08336 2.08814 2.06973 2.07531 2.09000 2.08475 2.09066 2.07397 2.08552 2.70126 2.29011 2.29616 2.65365 2.06410 2.78781 2.78400 2.29190 2.52165 2.29708 2.51835 2.67272 2.67222 2.07103 2.07862 2.07873 2.07092 2.07910 2.07824 1.81433 1.95611 1.96395 1.76563 2.00758 1.94435 2.10643 2.14883 2.00882 2.05288 2.12495 1.97389 2.08245 2.16532 2.00218 1.91588 1.93989 1.92576 1.89360 1.88725 1.90037 1.91229 1.92734 1.93903 1.88718 1.89673 1.90025 1.93480 1.95517 1.92172 1.89275 1.87397 1.88281 1.91804 1.94818 1.94498 1.88897 1.86456 1.89635 1.92654 1.95450 1.92277 1.89088 1.88280 1.88431 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-0.00004 0.00002 -0.00005 0.00001 0.00008 -0.00007 0.00007 -0.00007 0.00008 -0.00007 0.00004 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00006 -0.00005 -0.00006 0.00009 0.00009 0.00010 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00018 -0.00017 -0.00017 -0.00004 -0.00004 -0.00004 0.00015 0.00015 0.00015 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00008 -0.00012 -0.00012 -0.00009 -0.00012 -0.00012 -0.00008 -0.00008 -0.00010 -0.00009 -0.00011 -0.00009 -0.00011 -0.00017 -0.00018 -0.00015 -0.00016 -0.00015 -0.00016 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 3.16302 3.18584 3.18567 3.59132 2.73717 2.74439 2.75274 2.75099 2.73907 2.73580 2.08447 2.08595 2.07504 2.08505 2.07273 2.08453 2.07473 2.08974 2.08466 2.08336 2.08814 2.06974 2.07531 2.09000 2.08475 2.09066 2.07397 2.08552 2.70126 2.29010 2.29616 2.65364 2.06410 2.78781 2.78400 2.29190 2.52165 2.29709 2.51835 2.67271 2.67222 2.07103 2.07862 2.07873 2.07092 2.07910 2.07824 1.81432 1.95613 1.96394 1.76562 2.00758 1.94435 2.10644 2.14883 2.00880 2.05286 2.12495 1.97388 2.08244 2.16530 2.00217 1.91588 1.93989 1.92576 1.89360 1.88725 1.90037 1.91229 1.92734 1.93903 1.88719 1.89673 1.90025 1.93480 1.95517 1.92172 1.89275 1.87397 1.88281 1.91804 1.94818 1.94499 1.88897 1.86456 1.89635 1.92654 1.95451 1.92276 1.89088 1.88280 1.88430 1.95727 1.92208 1.91925 1.89744 1.88129 1.88462 1.72798 2.04340 1.89036 1.86017 1.81989 2.07391 1.73254 1.75946 1.75219 1.93378 1.94882 2.23607 2.13094 2.00978 2.13999 2.13748 2.00790 2.13469 2.02567 2.02909 1.85309 1.93980 1.93641 1.92245 1.92208 1.89026 1.85275 1.93583 1.94052 1.92002 1.92328 1.89160 3.20423 3.24057 1.08302 -2.27775 -0.80933 2.11308 -3.01684 -0.09443 -3.09968 0.60724 -1.06905 2.63787 1.02838 -1.54788 -1.60886 1.24358 2.75100 -0.67974 0.60921 -2.82154 -1.11785 0.87048 -3.00949 0.95555 2.94389 -0.93608 2.95152 -1.34334 1.05988 -0.36679 1.75011 -2.43788 2.97727 -1.18902 0.90619 2.36246 -1.82479 0.29904 -0.98710 1.10883 -3.05052 2.55484 -1.63339 0.47662 -1.10483 0.99013 3.10014 -2.48405 -0.40719 1.70316 1.19971 -3.00661 -0.89626 -0.32238 1.78592 -2.39990 3.08228 -1.09261 1.00476 -1.77316 0.34224 2.41704 1.09119 -3.07659 -1.00179 0.21535 2.20887 -1.78144 -1.93347 0.06005 2.35293 2.16622 -2.12345 0.16943 -1.47538 1.59239 0.34592 -2.86950 2.84371 -0.37171 1.52532 -1.53327 -0.29712 2.92747 -2.79051 0.43409 -3.06849 -0.00115 3.05798 -0.00076 3.14049 -1.05212 1.05224 3.11238 -1.08555 1.02060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000679 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.413128e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 30 31 31 31 33 33 34 34 36 38 39 39 39 40 40 40 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 47 48 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6738 1.6859 1.6858 1.9004 1.4484 1.4523 1.4567 1.4558 1.4495 1.4477 1.1031 1.1038 1.0981 1.1034 1.0968 1.1031 1.0979 1.1058 1.1032 1.1025 1.105 1.0953 1.0982 1.106 1.1032 1.1063 1.0975 1.1036 1.4294 1.2119 1.2151 1.4043 1.0923 1.4752 1.4732 1.2128 1.3344 1.2156 1.3327 1.4143 1.4141 1.0959 1.1 1.1 1.0959 1.1002 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 1 30 30 47 30 30 30 32 32 33 31 31 35 31 31 37 33 34 36 36 36 41 41 42 38 38 38 44 44 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 34 34 34 36 38 39 39 39 39 39 39 40 40 40 40 40 40 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 47 48 47 48 48 32 33 34 33 34 34 35 36 36 37 38 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 103.9532 112.077 112.526 101.1633 115.026 111.4032 120.6895 123.119 115.0966 117.6212 121.7504 113.0956 119.3157 124.0634 114.7164 109.7721 111.1474 110.3381 108.4951 108.1316 108.883 109.5664 110.4284 111.098 108.1276 108.6749 108.8762 110.8557 112.0232 110.1062 108.4463 107.3705 107.8769 109.8955 111.6228 111.4393 108.2298 106.8316 108.6528 110.3827 111.9847 110.1664 108.3394 107.8767 107.9627 112.143 110.1272 109.965 108.715 107.7902 107.9808 99.007 117.077 108.3096 106.5799 104.2722 118.8267 99.268 100.8088 100.3933 110.7975 111.6602 128.1159 122.0941 115.1514 122.6124 122.4693 115.0432 122.3089 116.0624 116.2583 106.1741 111.1424 110.948 110.1481 110.1269 108.3041 106.1546 110.915 111.1837 110.0091 110.1961 108.3809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 29 30 31 3 -1 183.5914 -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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 1 1 47 47 47 48 48 48 30 30 32 32 34 34 30 30 32 32 33 33 31 35 31 37 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 33 33 34 34 36 36 36 38 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 36 36 38 38 39 39 39 40 40 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 30 47 48 30 47 48 30 47 48 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 35 36 35 36 35 36 37 38 37 38 37 38 39 39 40 40 41 42 43 44 45 62.0557 -130.5005 -46.3685 121.0753 -172.8488 -5.405 -177.5951 34.7924 -61.2498 151.1377 58.9248 -88.6877 -92.1854 71.2556 157.6166 -38.9424 34.9006 -161.6585 -64.0508 49.8725 -172.4339 54.747 168.6703 -53.6361 169.108 -76.9688 60.7249 -21.0165 100.2727 -139.681 170.5824 -68.1284 51.9179 135.3606 -104.5519 17.1349 -56.5532 63.5344 -174.7788 146.3761 -93.5916 27.3028 -63.3049 56.7274 177.6218 -142.3228 -23.3272 97.5866 68.7382 -172.2662 -51.3525 -18.4607 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0437522165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.920161 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0.4214281 0.1981240 0.1686072 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 443 442 443 443 443 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 443 443 443 443 443 MxSgAt= 48 MxSgA2= 48. 1 0.7567 Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14529 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 141 vectors produced by pass 0 Test12= 5.69D-14 1.00D-09 XBig12= 2.27D-01 1.51D-01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.69D-14 1.00D-09 XBig12= 4.08D-02 2.55D-02. 141 vectors produced by pass 2 Test12= 5.69D-14 1.00D-09 XBig12= 7.13D-04 4.67D-03. 141 vectors produced by pass 3 Test12= 5.69D-14 1.00D-09 XBig12= 8.07D-06 4.89D-04. 141 vectors produced by pass 4 Test12= 5.69D-14 1.00D-09 XBig12= 8.17D-08 3.03D-05. 141 vectors produced by pass 5 Test12= 5.69D-14 1.00D-09 XBig12= 7.26D-10 2.57D-06. 141 vectors produced by pass 6 Test12= 5.69D-14 1.00D-09 XBig12= 7.59D-12 2.01D-07. 64 vectors produced by pass 7 Test12= 5.69D-14 1.00D-09 XBig12= 7.03D-14 1.76D-08. 6 vectors produced by pass 8 Test12= 5.69D-14 1.00D-09 XBig12= 8.48D-16 1.91D-09. 1 vectors produced by pass 9 Test12= 5.69D-14 1.00D-09 XBig12= 1.08D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 1058 with 147 vectors. 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0.000580081 -0.001509417 0.000149787 0.000863826 -0.000058262 -0.000095989 -0.000229541 -0.000116141 -0.000127545 0.000174773 0.000256381 -0.001844249 -0.000689514 0.000460425 0.000301778 -0.000631597 -0.000124484 -0.000044000 0.000014125 0.000118633 -0.000186272 0.000036601 -0.000035536 0.000010969 0.000004520 0.000014099 0.000003780 0.000011763 -0.000006331 -0.000027450 0.000020949 -0.000012259 -0.000024648 -0.000040002 0.000003623 0.000028963 0.000029214 -0.000010652 0.000013310 -0.000019376 -0.000101554 -0.000151714 -0.000023356 -0.000012374 0.000085775 0.000221467 0.002080817 0.000478551 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7567 0.7568 0.7568 0.7568 0.7568 0.7568 open 1 1 1 -1266.28588964983 -1266.28590616209 -0.000016512262 -1266.28590719240 -0.000001030312 -1266.28590721844 -0.000000026035 -1266.28590723732 -0.000000018885 -1266.28590723796 -0.000000000638 -1266.28590723821 -0.000000000251 -1266.28590723823 -0.000000000015 -1266.28590723826 -0.000000000032 -1266.28590724 9 0.7568 1.255711011738e+03 -6.918947940003e+03 2.420058609240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145320572 LenY= 3145122992 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. 0.7568 (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 46 47 48 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B H C H C C O O O O C C H H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 -0.01115 -0.00106 0.00020 0.03973 -0.00001 0.00002 -0.00005 0.00003 -0.00037 -0.00006 0.00000 -0.00003 -0.00099 0.00003 0.00025 0.00004 0.00158 0.00005 -0.00006 -0.00012 0.00896 -0.00021 -0.00012 0.00000 0.00372 0.00028 0.00025 0.00006 0.11919 -0.00177 0.20970 -0.00668 -0.02410 -0.02322 0.01927 0.00046 0.02004 0.00037 -0.00099 -0.00100 0.00000 0.00043 0.00045 0.00000 0.00050 0.00041 -0.00468 -0.00491 -20.19361 -0.34394 0.06474 12.83773 -0.00769 0.09490 -0.20756 0.15275 -0.41834 -0.28881 0.00552 -0.12465 -1.10857 0.11398 1.13702 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AuxInfo=1/0/N:5,9,13,17,21,25,39,40,31,33,34,29,3,2,4,35,37,36,38,1,30/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14,15)(16,17)(18,19)/CRV:10.3,11.3,12.4,16.1,17.1,20.4,21.2/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4H2CHC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;s30;s31;s31;s31;s33;s33;s34;s34;s36;s38;s39;s39;s39;s40;s40;s40;s29;s29;/rC:-1.6887,-.106,-.279;-1.9035,-1.4325,.7189;-1.756,1.2094,.7732;-3.0372,.1824,-1.2487;-1.6532,2.5426,.1952;-2.2691,3.2496,.7761;-.6089,2.9002,.2022;-2.0207,2.5393,-.8395;-1.2325,1.1331,2.1295;-1.889,1.7,2.8114;-1.2041,.0911,2.4708;-.215,1.5552,2.1867;-3.1293,-1.6002,1.4721;-3.6514,-.6413,1.5876;-3.8182,-2.3177,.9888;-2.904,-1.9765,2.4844;-1.033,-2.5946,.6925;-.7821,-2.8989,1.7221;-1.5128,-3.4515,.186;-.0864,-2.3744,.1874;-3.1003,-.4089,-2.5705;-2.099,-.7169,-2.9;-3.7629,-1.2941,-2.5969;-3.4851,.3259,-3.2979;-4.2979,.6932,-.7532;-5.0556,-.1049,-.6398;-4.1519,1.1809,.2191;-4.7016,1.4443,-1.4538;-.101,-.2251,-1.3167;.8602,-.197,-.259;1.9016,-.0989,.6778;1.3264,-.2394,1.5957;2.6785,-1.311,.3558;2.2943,1.3088,.4923;2.3988,-2.3972,.8174;3.6494,-1.1401,-.5434;1.7623,2.2198,1.0963;3.2054,1.5199,-.4571;4.3462,-2.307,-.9349;3.524,2.8705,-.7293;5.0948,-1.9842,-1.6674;4.8389,-2.7825,-.0741;3.6628,-3.0392,-1.3897;4.3001,2.8508,-1.5027;2.6415,3.4161,-1.0953;3.8979,3.3798,.1709;.0843,-1.2567,-1.925;.0579,.8321,-1.894; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 138 C1[X(C11H28BN3O4P)] 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 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,39,40,31,33,34,29,3,2,4,35,37,36,38,1,30/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14,15)(16,17)(18,19)/CRV:10.3,11.3,12.4,16.1,17.1,20.4,21.2/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4H2CHC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;s30;s31;s31;s31;s33;s33;s34;s34;s36;s38;s39;s39;s39;s40;s40;s40;s29;s29;/rC:-1.6887,-.106,-.279;-1.9035,-1.4325,.7189;-1.756,1.2094,.7732;-3.0372,.1824,-1.2487;-1.6532,2.5426,.1952;-2.2691,3.2496,.7761;-.6089,2.9002,.2022;-2.0207,2.5393,-.8395;-1.2325,1.1331,2.1295;-1.889,1.7,2.8114;-1.2041,.0911,2.4708;-.215,1.5552,2.1867;-3.1293,-1.6002,1.4721;-3.6514,-.6413,1.5876;-3.8182,-2.3177,.9888;-2.904,-1.9765,2.4844;-1.033,-2.5946,.6925;-.7821,-2.8989,1.7221;-1.5128,-3.4515,.186;-.0864,-2.3744,.1874;-3.1003,-.4089,-2.5705;-2.099,-.7169,-2.9;-3.7629,-1.2941,-2.5969;-3.4851,.3259,-3.2979;-4.2979,.6932,-.7532;-5.0556,-.1049,-.6398;-4.1519,1.1809,.2191;-4.7016,1.4443,-1.4538;-.101,-.2251,-1.3167;.8602,-.197,-.259;1.9016,-.0989,.6778;1.3264,-.2394,1.5957;2.6785,-1.311,.3558;2.2943,1.3088,.4923;2.3988,-2.3972,.8174;3.6494,-1.1401,-.5434;1.7623,2.2198,1.0963;3.2054,1.5199,-.4571;4.3462,-2.307,-.9349;3.524,2.8705,-.7293;5.0948,-1.9842,-1.6674;4.8389,-2.7825,-.0741;3.6628,-3.0392,-1.3897;4.3001,2.8508,-1.5027;2.6415,3.4161,-1.0953;3.8979,3.3798,.1709;.0843,-1.2567,-1.925;.0579,.8321,-1.894; 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 46 47 48 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_2COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 30 31 31 31 33 33 34 34 36 38 39 39 39 40 40 40 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 47 48 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6738 1.6859 1.6858 1.9004 1.4484 1.4523 1.4567 1.4558 1.4495 1.4477 1.1031 1.1038 1.0981 1.1034 1.0968 1.1031 1.0979 1.1058 1.1032 1.1025 1.105 1.0953 1.0982 1.106 1.1032 1.1063 1.0975 1.1036 1.4294 1.2119 1.2151 1.4043 1.0923 1.4752 1.4732 1.2128 1.3344 1.2156 1.3327 1.4143 1.4141 1.0959 1.1 1.1 1.0959 1.1002 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 1 30 30 47 30 30 30 32 32 33 31 31 35 31 31 37 33 34 36 36 36 41 41 42 38 38 38 44 44 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 34 34 34 36 38 39 39 39 39 39 39 40 40 40 40 40 40 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 47 48 47 48 48 32 33 34 33 34 34 35 36 36 37 38 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 103.9532 112.077 112.526 101.1633 115.026 111.4032 120.6895 123.119 115.0966 117.6212 121.7504 113.0956 119.3157 124.0634 114.7164 109.7721 111.1474 110.3381 108.4951 108.1316 108.883 109.5664 110.4284 111.098 108.1276 108.6749 108.8762 110.8557 112.0232 110.1062 108.4463 107.3705 107.8769 109.8955 111.6228 111.4393 108.2298 106.8316 108.6528 110.3827 111.9847 110.1664 108.3394 107.8767 107.9627 112.143 110.1272 109.965 108.715 107.7902 107.9808 99.007 117.077 108.3096 106.5799 104.2722 118.8267 99.268 100.8088 100.3933 110.7975 111.6602 128.1159 122.0941 115.1514 122.6124 122.4693 115.0432 122.3089 116.0624 116.2583 106.1741 111.1424 110.948 110.1481 110.1269 108.3041 106.1546 110.915 111.1837 110.0091 110.1961 108.3809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 29 29 30 30 31 31 3 3 -1 -2 183.5914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.6715 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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 1 1 47 47 47 48 48 48 30 30 32 32 34 34 30 30 32 32 33 33 31 35 31 37 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 33 33 34 34 36 36 36 38 38 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 36 36 38 38 39 39 39 40 40 40 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 30 47 48 30 47 48 30 47 48 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 35 36 35 36 35 36 37 38 37 38 37 38 39 39 40 40 41 42 43 44 45 46 62.0557 -130.5005 -46.3685 121.0753 -172.8488 -5.405 -177.5951 34.7924 -61.2498 151.1377 58.9248 -88.6877 -92.1854 71.2556 157.6166 -38.9424 34.9006 -161.6585 -64.0508 49.8725 -172.4339 54.747 168.6703 -53.6361 169.108 -76.9688 60.7249 -21.0165 100.2727 -139.681 170.5824 -68.1284 51.9179 135.3606 -104.5519 17.1349 -56.5532 63.5344 -174.7788 146.3761 -93.5916 27.3028 -63.3049 56.7274 177.6218 -142.3228 -23.3272 97.5866 68.7382 -172.2662 -51.3525 -18.4607 102.3356 -137.494 176.6042 -62.5995 57.5709 -101.603 19.6003 138.4775 62.5204 -176.2763 -57.399 12.3452 126.5649 -102.0646 -110.7726 3.4471 134.8176 124.1222 -121.658 9.7124 -84.5284 91.2428 19.8251 -164.4037 162.938 -21.2908 87.4044 -87.8394 -17.0151 167.7411 -159.8754 24.8809 -175.8116 -0.0648 175.2099 -0.0424 179.9349 -60.2839 60.2869 178.3246 -62.1992 58.4744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01483 0.00027 0.00085 0.00150 0.00186 0.00188 0.00217 0.00282 0.00285 0.00301 0.00324 0.00349 0.00458 0.00509 0.00658 0.00795 0.00810 0.01342 0.01630 0.01880 0.02025 0.02107 0.02238 0.02535 0.02818 0.02997 0.03841 0.04092 0.04667 0.05074 0.05205 0.05657 0.06023 0.06042 0.06092 0.06113 0.06132 0.06153 0.06157 0.06207 0.06234 0.06300 0.06316 0.06345 0.06723 0.07091 0.08208 0.08223 0.08460 0.08467 0.09916 0.10092 0.10882 0.11433 0.12590 0.12718 0.12740 0.13038 0.13288 0.13301 0.13413 0.13465 0.15002 0.15571 0.15998 0.16385 0.16620 0.16696 0.16990 0.17058 0.17331 0.17558 0.17731 0.18019 0.18134 0.18177 0.18579 0.18901 0.18964 0.19035 0.19094 0.19504 0.20527 0.21006 0.21279 0.22525 0.23089 0.23260 0.24221 0.25480 0.25756 0.25775 0.26086 0.28322 0.29005 0.31858 0.32406 0.32613 0.32762 0.32806 0.33091 0.33179 0.33378 0.33409 0.33451 0.33484 0.33585 0.33671 0.34070 0.34394 0.34433 0.34506 0.34548 0.35001 0.35304 0.35354 0.35454 0.35533 0.35547 0.36128 0.36348 0.36666 0.37363 0.38332 0.38883 0.39181 0.39387 0.40045 0.40238 0.40595 0.40792 0.41415 0.43806 0.47385 0.50742 0.52058 0.87207 0.89379 R32 R29 D75 D81 D84 1 -0.68177 0.59259 0.12445 -0.12276 0.12085 D78 A56 D76 D82 D83 Angle between quadratic step and forces= 81.02 degrees. 1 2 0.00024796 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.16303 3.18584 3.18566 3.59132 2.73717 2.74439 2.75274 2.75099 2.73907 2.73580 2.08447 2.08595 2.07504 2.08505 2.07273 2.08453 2.07473 2.08974 2.08466 2.08336 2.08814 2.06973 2.07531 2.09000 2.08475 2.09066 2.07397 2.08552 2.70126 2.29011 2.29616 2.65365 2.06410 2.78781 2.78400 2.29190 2.52165 2.29708 2.51835 2.67272 2.67222 2.07103 2.07862 2.07873 2.07092 2.07910 2.07824 1.81433 1.95611 1.96395 1.76563 2.00758 1.94435 2.10643 2.14883 2.00882 2.05288 2.12495 1.97389 2.08245 2.16532 2.00218 1.91588 1.93989 1.92576 1.89360 1.88725 1.90037 1.91229 1.92734 1.93903 1.88718 1.89673 1.90025 1.93480 1.95517 1.92172 1.89275 1.87397 1.88281 1.91804 1.94818 1.94498 1.88897 1.86456 1.89635 1.92654 1.95450 1.92277 1.89088 1.88280 1.88431 1.95726 1.92208 1.91925 1.89744 1.88129 1.88462 1.72800 2.04338 1.89036 1.86017 1.81989 2.07392 1.73255 1.75945 1.75219 1.93378 1.94884 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-0.00009 0.00009 0.00008 0.00010 0.00007 0.00006 0.00008 0.00006 0.00005 0.00007 -0.00015 -0.00014 -0.00014 0.00006 0.00006 0.00006 0.00016 0.00017 0.00017 -0.00005 -0.00004 -0.00004 0.00010 0.00010 0.00011 0.00006 0.00007 0.00007 -0.00006 -0.00005 -0.00005 -0.00000 -0.00000 0.00000 -0.00018 -0.00017 -0.00018 -0.00005 -0.00004 -0.00004 0.00016 0.00017 0.00016 0.00003 0.00003 0.00003 -0.00017 -0.00016 -0.00013 -0.00018 -0.00017 -0.00014 -0.00019 -0.00018 -0.00015 -0.00010 -0.00012 -0.00011 -0.00013 -0.00011 -0.00013 -0.00019 -0.00020 -0.00016 -0.00017 -0.00017 -0.00018 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00011 0.00001 -0.00004 -0.00026 -0.00003 -0.00025 -0.00004 -0.00026 -0.00007 -0.00002 -0.00004 0.00001 -0.00005 0.00000 0.00004 -0.00010 0.00005 -0.00009 0.00005 -0.00009 0.00009 0.00008 0.00010 0.00007 0.00006 0.00008 0.00006 0.00005 0.00007 -0.00015 -0.00014 -0.00014 0.00006 0.00006 0.00006 0.00016 0.00017 0.00017 -0.00005 -0.00004 -0.00004 0.00010 0.00010 0.00011 0.00006 0.00007 0.00007 -0.00006 -0.00005 -0.00005 -0.00000 -0.00000 0.00000 -0.00018 -0.00017 -0.00018 -0.00005 -0.00004 -0.00004 0.00016 0.00017 0.00016 0.00003 0.00003 0.00003 -0.00017 -0.00016 -0.00013 -0.00018 -0.00017 -0.00014 -0.00019 -0.00018 -0.00015 -0.00010 -0.00012 -0.00011 -0.00013 -0.00011 -0.00013 -0.00019 -0.00020 -0.00016 -0.00017 -0.00017 -0.00018 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 3.16302 3.18584 3.18567 3.59132 2.73717 2.74439 2.75274 2.75099 2.73907 2.73580 2.08447 2.08595 2.07504 2.08505 2.07273 2.08453 2.07473 2.08974 2.08466 2.08336 2.08814 2.06974 2.07531 2.09000 2.08475 2.09066 2.07397 2.08552 2.70126 2.29010 2.29616 2.65364 2.06410 2.78781 2.78400 2.29190 2.52165 2.29708 2.51835 2.67271 2.67222 2.07103 2.07862 2.07873 2.07092 2.07910 2.07824 1.81431 1.95614 1.96394 1.76562 2.00759 1.94435 2.10642 2.14881 2.00880 2.05285 2.12496 1.97387 2.08245 2.16529 2.00217 1.91588 1.93989 1.92576 1.89360 1.88725 1.90037 1.91229 1.92734 1.93902 1.88719 1.89673 1.90025 1.93479 1.95518 1.92171 1.89275 1.87397 1.88281 1.91803 1.94819 1.94498 1.88898 1.86456 1.89635 1.92654 1.95451 1.92276 1.89088 1.88280 1.88430 1.95727 1.92208 1.91924 1.89744 1.88129 1.88462 1.72796 2.04340 1.89037 1.86018 1.81990 2.07391 1.73254 1.75947 1.75218 1.93378 1.94882 2.23606 2.13094 2.00977 2.13999 2.13748 2.00790 2.13469 2.02567 2.02909 1.85309 1.93980 1.93641 1.92245 1.92208 1.89026 1.85275 1.93583 1.94052 1.92002 1.92328 1.89160 3.20417 3.24059 1.08304 -2.27792 -0.80932 2.11291 -3.01683 -0.09460 -3.09969 0.60722 -1.06906 2.63786 1.02838 -1.54789 -1.60889 1.24355 2.75098 -0.67976 0.60918 -2.82156 -1.11781 0.87052 -3.00944 0.95559 2.94392 -0.93604 2.95155 -1.34331 1.05992 -0.36695 1.74995 -2.43804 2.97728 -1.18900 0.90620 2.36265 -1.82460 0.29923 -0.98709 1.10885 -3.05050 2.55485 -1.63338 0.47663 -1.10481 0.99015 3.10016 -2.48406 -0.40719 1.70316 1.19970 -3.00661 -0.89627 -0.32238 1.78592 -2.39990 3.08228 -1.09261 1.00476 -1.77314 0.34226 2.41705 1.09122 -3.07657 -1.00177 0.21529 2.20881 -1.78149 -1.93353 0.05999 2.35288 2.16615 -2.12351 0.16937 -1.47540 1.59237 0.34591 -2.86951 2.84369 -0.37172 1.52530 -1.53329 -0.29713 2.92746 -2.79052 0.43408 -3.06850 -0.00116 3.05797 -0.00076 3.14050 -1.05211 1.05224 3.11238 -1.08555 1.02060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000885 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.021035e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 29 30 31 31 31 33 33 34 34 36 38 39 39 39 40 40 40 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 47 48 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6738 1.6859 1.6858 1.9004 1.4484 1.4523 1.4567 1.4558 1.4495 1.4477 1.1031 1.1038 1.0981 1.1034 1.0968 1.1031 1.0979 1.1058 1.1032 1.1025 1.105 1.0953 1.0982 1.106 1.1032 1.1063 1.0975 1.1036 1.4294 1.2119 1.2151 1.4043 1.0923 1.4752 1.4732 1.2128 1.3344 1.2156 1.3327 1.4143 1.4141 1.0959 1.1 1.1 1.0959 1.1002 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 1 30 30 47 30 30 30 32 32 33 31 31 35 31 31 37 33 34 36 36 36 41 41 42 38 38 38 44 44 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 34 34 34 36 38 39 39 39 39 39 39 40 40 40 40 40 40 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 47 48 47 48 48 32 33 34 33 34 34 35 36 36 37 38 38 39 40 41 42 43 42 43 43 44 45 46 45 46 46 103.9532 112.077 112.526 101.1633 115.026 111.4032 120.6895 123.119 115.0966 117.6212 121.7504 113.0956 119.3157 124.0634 114.7164 109.7721 111.1474 110.3381 108.4951 108.1316 108.883 109.5664 110.4284 111.098 108.1276 108.6749 108.8762 110.8557 112.0232 110.1062 108.4463 107.3705 107.8769 109.8955 111.6228 111.4393 108.2298 106.8316 108.6528 110.3827 111.9847 110.1664 108.3394 107.8767 107.9627 112.143 110.1272 109.965 108.715 107.7902 107.9808 99.007 117.077 108.3096 106.5799 104.2722 118.8267 99.268 100.8088 100.3933 110.7975 111.6602 128.1159 122.0941 115.1514 122.6124 122.4693 115.0432 122.3089 116.0624 116.2583 106.1741 111.1424 110.948 110.1481 110.1269 108.3041 106.1546 110.915 111.1837 110.0091 110.1961 108.3809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 29 30 31 3 -1 183.5914 -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 3 3 4 4 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 1 1 1 47 47 47 48 48 48 30 30 32 32 34 34 30 30 32 32 33 33 31 35 31 37 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 31 31 31 33 33 34 34 36 36 36 38 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34 36 36 38 38 39 39 39 40 40 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 30 47 48 30 47 48 30 47 48 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 35 36 35 36 35 36 37 38 37 38 37 38 39 39 40 40 41 42 43 44 45 62.0557 -130.5005 -46.3685 121.0753 -172.8488 -5.405 -177.5951 34.7924 -61.2498 151.1377 58.9248 -88.6877 -92.1854 71.2556 157.6166 -38.9424 34.9006 -161.6585 -64.0508 49.8725 -172.4339 54.747 168.6703 -53.6361 169.108 -76.9688 60.7249 -21.0165 100.2727 -139.681 170.5824 -68.1284 51.9179 135.3606 -104.5519 17.1349 -56.5532 63.5344 -174.7788 146.3761 -93.5916 27.3028 -63.3049 56.7274 177.6218 -142.3228 -23.3272 97.5866 68.7382 -172.2662 -51.3525 -18.4607 102.3356 -137.494 176.6042 -62.5995 57.5709 -101.603 19.6003 138.4775 62.5204 -176.2763 -57.399 12.3452 126.5649 -102.0646 -110.7726 3.4471 134.8176 124.1222 -121.658 9.7124 -84.5284 91.2428 19.8251 -164.4037 162.938 -21.2908 87.4044 -87.8394 -17.0151 167.7411 -159.8754 24.8809 -175.8116 -0.0648 175.2099 -0.0424 179.9349 -60.2839 60.2869 178.3246 -62.1992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 444 A 424 A 424 708 444 84 83 1976.9362301682 48 48 48 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 -0.0438183811 0.000000 1.673802 0.000000 1.685875 2.646627 0.000000 1.685780 2.786490 2.604707 0.000000 2.690955 4.017252 1.456686 3.093692 0.000000 3.565192 4.696759 2.103748 3.754701 1.103053 0.000000 3.230337 4.551444 2.121457 3.922814 1.103837 1.790999 0.000000 2.724367 4.268233 2.107024 2.599186 1.098066 1.782230 1.791300 0.000000 2.746696 3.003733 1.455759 3.946234 2.429987 2.717706 2.688056 3.378374 0.000000 3.585030 3.767121 2.100591 4.483953 2.758631 2.586219 3.144357 3.748458 1.103360 0.000000 2.799134 2.424827 2.106402 4.147670 3.374837 3.739330 3.659444 4.197444 1.096841 1.781443 0.000000 3.318329 3.732604 2.119461 4.653104 2.647465 3.013335 2.429407 3.658796 1.103088 1.792661 1.789619 0.000000 2.715582 1.448447 3.204440 3.254043 4.579511 4.974454 5.312129 4.869077 3.391316 3.771349 2.750357 4.354405 0.000000 2.760955 2.106109 2.771447 3.016633 4.008557 4.208149 4.870132 4.320405 3.048496 3.175733 2.702952 4.122232 1.097901 0.000000 3.321643 2.126534 4.091389 3.444769 5.379485 5.782704 6.176109 5.492136 4.460355 4.815076 3.851243 5.423785 1.105843 1.787904 0.000000 3.551282 2.100838 3.794170 4.314374 5.217882 5.534738 5.852981 5.676283 3.548147 3.827960 2.676718 4.448874 1.103156 1.773561 1.785723 0.000000 2.750816 1.452268 3.872991 3.936619 5.198335 5.974143 5.532934 5.447934 4.000064 4.864760 3.225624 4.485857 2.447753 3.387179 2.814601 2.663372 0.000000 3.553378 2.101008 4.327510 4.837883 5.718385 6.396168 5.997493 6.137602 4.077522 4.854047 3.111120 4.514120 2.694194 3.653488 3.176988 2.436078 1.102469 0.000000 3.382175 2.124333 4.704029 4.193664 5.995683 6.769412 6.415691 6.099094 4.987375 5.794091 4.226754 5.545647 2.773899 3.799365 2.691603 3.064873 1.104998 1.788477 0.000000 2.816048 2.114580 3.996757 4.160073 5.160505 6.061340 5.300393 5.379598 4.169799 5.170556 3.541392 4.410810 3.392513 4.203944 3.817258 3.656910 1.095256 1.764739 1.787391 0.000000 2.708414 3.647000 3.950585 1.449452 4.295928 5.027511 4.984566 3.585258 5.287409 5.905938 5.409328 5.900358 4.214629 4.200913 4.102134 5.296000 4.438348 5.477281 4.401793 4.533517 0.000000 2.722349 3.694207 4.161865 2.101376 4.516997 5.410722 4.992769 3.854166 5.428535 6.205297 5.504490 5.881027 4.577946 4.749144 4.543252 5.588034 4.191525 5.278183 4.164759 4.041032 1.098207 0.000000 3.329642 3.804121 4.653313 2.127050 5.192974 5.852697 5.947704 4.562736 5.884992 6.459575 5.843654 6.602222 4.129463 4.236611 3.729394 5.198357 4.468182 5.487655 4.178754 4.736669 1.105978 1.787059 0.000000 3.539385 4.661352 4.510496 2.102498 4.524544 5.159869 5.210626 3.617637 5.931450 6.462142 6.207735 6.502728 5.156500 4.983074 5.047290 6.250832 5.519596 6.550232 5.504172 5.566834 1.103202 1.779586 1.786843 0.000000 2.769783 3.524069 3.009652 1.447721 3.363688 3.604189 4.403710 2.932759 4.230880 4.418495 4.508740 5.104566 3.402566 2.770961 3.511434 4.421771 4.853877 5.602810 5.081081 5.294477 2.439591 3.381187 2.763136 2.696482 0.000000 3.386175 3.680245 3.822526 2.127733 4.391248 4.585019 5.432594 4.030164 4.880360 5.019560 4.954657 5.846104 3.225928 2.687142 3.013273 4.229947 4.914822 5.625626 4.942945 5.525157 2.764641 3.771552 2.629749 3.117296 1.106328 0.000000 2.823375 3.483487 2.459321 2.096156 2.845775 2.852187 3.938177 2.740031 3.489241 3.479990 3.866184 4.417117 3.217128 2.333121 3.597700 4.081336 4.919974 5.500821 5.331438 5.400787 3.378636 4.188628 3.769171 3.680320 1.097496 1.790986 0.000000 3.586288 4.563584 3.700247 2.098792 3.635754 3.761508 4.648951 2.960348 4.997185 5.115523 5.428325 5.778901 4.505797 3.834421 4.571572 5.517456 5.863359 6.656770 6.068456 6.210952 2.691781 3.679117 3.112344 2.476171 1.103612 1.785497 1.780520 0.000000 1.900443 2.974990 3.027301 2.965098 3.514981 4.599366 3.511799 3.399274 3.873085 4.893248 3.957473 3.931415 4.340382 4.605778 4.848840 5.037031 3.243446 4.104514 3.828905 2.623292 3.256043 2.596294 4.023816 3.959906 4.332998 5.002053 4.554656 4.896068 0.000000 2.550603 3.181380 3.144521 4.038930 3.745472 4.768992 3.458859 4.015474 3.442870 4.536976 3.434552 3.194959 4.569707 4.895099 5.285975 4.986165 3.199703 3.731271 4.052259 2.415837 4.590607 4.000237 5.295500 5.328192 5.257653 5.928758 5.219969 5.920756 1.429443 0.000000 3.715653 4.032308 3.885737 5.308720 4.454983 5.349524 3.940003 4.964611 3.667105 4.707111 3.591119 3.081030 5.309923 5.653143 6.142942 5.466511 3.852341 4.016591 4.810396 3.061123 5.972229 5.402582 6.651265 6.708474 6.411693 7.080909 6.204296 7.108342 2.829230 1.404251 0.000000 3.552872 3.553110 3.503768 5.225793 4.310243 5.076661 3.942585 4.985405 2.952351 3.946860 2.697814 2.438383 4.660509 4.993988 5.581570 4.658672 3.453864 3.396304 4.512820 2.921853 6.081254 5.672069 6.677646 6.885980 6.166016 6.763511 5.824383 6.962119 3.243355 1.912862 1.092277 0.000000 4.574643 4.597994 5.117743 6.121571 5.799915 6.742008 5.344603 6.191636 4.941151 5.996463 4.638225 4.465345 5.921189 6.483309 6.604594 6.011448 3.941549 4.045220 4.709289 2.967119 6.540038 5.811883 7.085941 7.349758 7.342835 7.890634 7.272006 8.082869 3.420829 2.219293 1.475247 2.124550 0.000000 4.296655 5.018810 4.061247 5.720571 4.146437 4.967093 3.323434 4.680529 3.892225 4.799097 4.199521 3.037772 6.232052 6.352502 7.124651 6.464052 5.133015 5.355571 6.103162 4.396224 6.436910 5.908682 7.280683 6.980926 6.737058 7.569790 6.453260 7.262855 3.370907 2.211053 1.473228 2.133393 2.651377 0.000000 4.812367 4.410243 5.501955 6.361788 6.419208 7.326470 6.122628 6.829783 5.231674 6.256812 4.680373 4.932357 5.623527 6.346753 6.219844 5.574536 3.439686 3.344909 4.100100 2.563911 6.758042 6.072259 7.130254 7.679216 7.540762 7.933830 7.488089 8.386362 3.939647 2.892503 2.355536 2.532149 1.212823 3.721690 0.000000 5.443807 5.702162 6.039235 6.852551 6.498087 7.485977 5.917210 6.765832 6.012042 7.070704 5.844462 5.445330 7.087025 7.621837 7.713613 7.267356 5.056491 5.278692 5.702937 4.001781 7.085430 6.227150 7.693084 7.787042 8.158782 8.766914 8.174898 8.789111 3.937141 2.958070 2.372825 3.283822 1.334397 2.984333 2.235179 0.000000 4.382963 5.188467 3.674727 5.717096 3.547065 4.173194 2.623924 4.261553 3.349191 4.067427 3.901268 2.353756 6.217842 6.142919 7.193178 6.427255 5.581658 5.750382 6.611959 5.034860 6.633318 6.285226 7.517645 7.101474 6.517485 7.409610 6.068500 6.991933 3.907920 2.914013 2.360249 2.546938 3.722088 1.215565 4.668922 4.187878 0.000000 5.160184 6.016732 5.121059 6.433141 5.007670 5.872188 4.109574 5.338311 5.151163 6.055431 5.482454 4.323135 7.320219 7.474431 8.133148 7.628984 6.017859 6.338392 6.884015 5.139723 6.924513 6.253592 7.813720 7.366012 7.554512 8.421241 7.396049 7.969941 3.836177 2.913234 2.368228 3.292378 2.992104 1.332653 4.197424 2.698197 2.232759 0.000000 6.457128 6.523749 7.247034 7.798062 7.796636 8.807131 7.277409 8.002075 7.235067 8.304710 6.939401 6.742788 7.885261 8.549829 8.387984 8.022868 5.627334 5.806017 6.074099 4.573020 7.856753 6.923191 8.339407 8.593295 9.151781 9.660755 9.258199 9.808395 4.925194 4.130498 3.667755 4.449512 2.332238 4.395584 2.621287 1.414340 5.594052 4.021782 0.000000 6.019512 7.076101 5.735383 7.109486 5.269251 5.997464 4.236652 5.555688 5.815032 6.573182 6.349777 4.920582 8.312619 8.317844 9.152924 8.668285 7.256352 7.605114 8.134753 6.433018 7.617500 7.014218 8.598278 7.886698 8.119316 9.081318 7.916637 8.379721 4.802967 4.089789 3.664604 4.461631 4.401963 2.333030 5.604125 4.016841 2.619059 1.414077 5.246355 0.000000 7.174332 7.414561 7.942865 8.426061 8.336418 9.358983 7.738540 8.472197 8.010500 9.077784 7.817118 7.454866 8.811390 9.428394 9.306340 9.012107 6.594800 6.845688 7.017739 5.517038 8.393869 7.407832 8.933020 9.033789 9.809558 10.373921 9.953770 10.381240 5.496705 4.807224 4.387573 5.281388 3.222631 4.832294 3.689599 2.016181 6.034616 4.160951 1.095940 5.188016 0.000000 7.057968 6.921825 7.755368 8.497215 8.400926 9.361246 7.877042 8.715602 7.553082 8.583881 7.159011 7.033381 8.202518 8.912419 8.734457 8.194374 5.924658 5.902156 6.392129 4.949109 8.654309 7.770893 9.086840 9.452169 9.799137 10.265982 9.829962 10.525728 5.699714 4.748574 4.049015 4.646856 2.649052 4.851254 2.626267 2.081470 5.988126 4.617992 1.099957 5.840761 1.800401 0.000000 6.202820 6.165329 7.217439 7.435547 7.869340 8.912146 7.487136 7.982722 7.331814 8.422023 6.956147 6.995394 7.509549 8.252948 7.883046 7.698055 5.155880 5.427677 5.425818 4.121367 7.351986 6.393104 7.722884 8.127508 8.815221 9.229403 9.025815 9.490440 4.700003 4.148560 4.002656 4.712724 2.646170 4.931482 2.623151 2.079148 6.119468 4.675895 1.100017 5.948045 1.800218 1.783241 0.000000 6.790149 7.859243 6.674590 7.811593 6.198334 6.964651 5.196877 6.363164 6.837574 7.631568 7.328052 5.972907 9.157368 9.217974 9.941184 9.544533 7.931783 8.323910 8.738440 7.028537 8.156743 7.458504 9.131774 8.378975 8.896235 9.849373 8.785750 9.111088 5.372688 4.761171 4.382718 5.290767 4.837817 3.221928 6.044724 4.155809 3.686897 2.015664 5.189102 1.095885 4.902624 5.836536 5.925400 0.000000 5.641165 6.889005 5.262970 6.536697 4.568668 5.257737 3.537636 4.750866 5.533438 6.223580 6.209761 4.732179 8.065836 7.953693 8.885238 8.523297 7.268235 7.716142 8.127985 6.528150 7.055217 6.543027 8.090575 7.206686 7.462372 8.476486 7.271467 7.611726 4.563906 4.114265 4.005871 4.725859 4.945008 2.661144 6.124668 4.698905 2.647121 2.078669 5.973729 1.100214 5.958983 6.655403 6.542194 1.799041 0.000000 6.600228 7.557435 6.085979 7.767472 5.613856 6.197948 4.532306 6.062760 5.933272 6.578877 6.491099 4.930257 8.710602 8.669908 9.626371 8.961392 7.763920 7.983137 8.714443 6.998914 8.416912 7.885142 9.391116 8.710159 8.674244 9.641831 8.344817 8.963098 5.585627 4.712281 4.042673 4.662708 4.850210 2.638829 6.003170 4.582692 2.600469 2.081588 5.810570 1.099758 5.795188 6.238523 6.610092 1.800719 1.784104 0.000000 2.678992 3.312538 4.092571 3.503154 4.684956 5.756886 4.720790 4.474294 4.887130 5.921970 4.774914 4.990263 4.688934 5.164566 4.984513 5.374999 3.144821 4.092531 3.438629 2.395972 3.358156 2.451281 3.905595 4.138830 4.937532 5.421898 5.337063 5.515672 1.211872 2.121456 3.379071 3.869502 3.454734 4.160502 3.765395 3.825293 4.902047 4.427832 4.499692 5.504109 5.069586 5.325418 4.033488 5.901115 5.391051 6.358726 0.000000 2.557137 3.975344 3.247561 3.227694 3.196576 4.288181 3.019238 2.889111 4.236034 5.165704 4.603612 4.153233 5.235021 5.296347 5.766775 5.985908 4.429779 5.263329 5.014271 3.825553 3.460062 2.839628 4.428660 3.844428 4.504839 5.347770 4.723218 4.818844 1.215074 2.091912 3.298611 3.864624 4.064818 3.305078 4.822860 4.314328 3.711152 3.527697 5.400346 4.186354 5.775276 6.263864 5.313805 4.714316 3.740355 5.049757 2.089263 0.000000 C11H28BN3O4P(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 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,39,40,31,33,34,29,3,2,4,35,37,36,38,1,30/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14,15)(16,17)(18,19)/CRV:10.3,11.3,12.4,16.1,17.1,20.4,21.2/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4H2CHC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;s30;s31;s31;s31;s33;s33;s34;s34;s36;s38;s39;s39;s39;s40;s40;s40;s29;s29;/rC:1.6875,-.1217,.2742;1.8842,-1.4577,-.7147;1.7624,1.1851,-.7883;3.0436,.1606,1.235;1.6757,2.5235,-.2198;2.2957,3.2201,-.809;.635,2.8914,-.2244;2.0484,2.5244,.8131;1.2314,1.1038,-2.1413;1.8901,1.659,-2.8307;1.191,.0596,-2.4746;.2178,1.5356,-2.1966;3.1045,-1.6431,-1.4727;3.6354,-.6903,-1.598;3.7886,-2.3637,-.9874;2.8704,-2.0247,-2.4809;1.0023,-2.6109,-.6753;.7433,-2.9204,-1.7012;1.4762,-3.4686,-.1647;.0606,-2.3774,-.1672;3.1075,-.4213,2.5609;2.1049,-.7169,2.8977;3.7614,-1.3128,2.5908;3.5032,.3151,3.2808;4.3068,.6552,.7295;5.056,-.1512,.6183;4.1607,1.137,-.2458;4.7214,1.4075,1.4224;.1039,-.2172,1.3206;-.8623,-.1875,.2675;-1.9074,-.0862,-.6649;-1.3381,-.2392,-1.5845;-2.6945,-1.288,-.3299;-2.2852,1.3268,-.488;-2.4279,-2.3803,-.7846;-3.6592,-1.1008,.5728;-1.7473,2.2278,-1.1015;-3.1894,1.554,.4642;-4.3655,-2.2577,.9766;-3.4933,2.9096,.7278;-5.1072,-1.9221,1.7103;-4.8672,-2.7348,.1218;-3.687,-2.9932,1.4335;-4.2656,2.9034,1.5052;-2.6036,3.4492,1.0853;-3.8666,3.4158,-.1744;-.0885,-1.2424,1.9376;-.0416,.8458,1.8907; 0.4214281 0.1981240 0.1686072 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 443 443 443 443 443 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1266.28590723827 -1266.28590724 1 0.7568 1.255711011117e+03 -6.918947937621e+03 2.420058607478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145320572 LenY= 3145122992 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. 0.7568 Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14515 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.69D-14 1.00D-09 XBig12= 1.62D+02 4.19D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.69D-14 1.00D-09 XBig12= 1.90D+01 9.45D-01. 144 vectors produced by pass 2 Test12= 5.69D-14 1.00D-09 XBig12= 4.36D-01 1.38D-01. 144 vectors produced by pass 3 Test12= 5.69D-14 1.00D-09 XBig12= 8.66D-03 1.66D-02. 144 vectors produced by pass 4 Test12= 5.69D-14 1.00D-09 XBig12= 1.07D-04 1.41D-03. 144 vectors produced by pass 5 Test12= 5.69D-14 1.00D-09 XBig12= 9.99D-07 1.25D-04. 144 vectors produced by pass 6 Test12= 5.69D-14 1.00D-09 XBig12= 8.51D-09 8.20D-06. 63 vectors produced by pass 7 Test12= 5.69D-14 1.00D-09 XBig12= 6.44D-11 7.20D-07. 7 vectors produced by pass 8 Test12= 5.69D-14 1.00D-09 XBig12= 5.50D-13 5.06D-08. 3 vectors produced by pass 9 Test12= 5.69D-14 1.00D-09 XBig12= 5.32D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1081 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.034 0.659 192.317 2.868 0.489 173.882 208.432 2.040 206.857 -0.804 0.468 198.418 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 46 47 48 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B H C H C C O O O O C C H H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 -0.01115 -0.00106 0.00020 0.03973 -0.00001 0.00002 -0.00005 0.00003 -0.00037 -0.00006 0.00000 -0.00003 -0.00099 0.00003 0.00025 0.00004 0.00158 0.00005 -0.00006 -0.00012 0.00896 -0.00021 -0.00012 0.00000 0.00372 0.00028 0.00025 0.00006 0.11919 -0.00177 0.20970 -0.00668 -0.02410 -0.02322 0.01927 0.00046 0.02004 0.00037 -0.00099 -0.00100 0.00000 0.00043 0.00045 0.00000 0.00050 0.00041 -0.00468 -0.00491 -20.19350 -0.34389 0.06474 12.83772 -0.00769 0.09490 -0.20755 0.15275 -0.41835 -0.28881 0.00552 -0.12464 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -855.4161 17.6977 29.4857 34.7195 40.9607 50.9969 55.6726 64.6841 71.2854 85.2332 98.2372 115.3080 125.5764 133.2593 133.7931 143.8070 154.9989 165.8411 171.9359 176.1037 192.4436 208.7958 222.8518 231.0824 233.3729 242.9679 250.6049 260.6172 283.2863 313.0363 334.7559 336.0260 349.9317 363.5317 381.0937 388.3098 419.1948 433.0107 445.5926 466.1162 480.1652 513.7537 586.1836 672.9282 693.6031 729.1426 743.2473 752.5099 767.3610 775.5815 791.7169 868.8133 887.8106 954.6500 968.1509 1013.9086 1018.1643 1033.2695 1091.9659 1094.9847 1097.4432 1121.9298 1123.8186 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Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 138 C1[X(C11H28BN3O4P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,39,40,31,33,34,29,3,2,4,35,37,36,38,1,30/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14,15)(16,17)(18,19)/CRV:10.3,11.3,12.4,16.1,17.1,20.4,21.2/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4H2CHC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;s30;s31;s31;s31;s33;s33;s34;s34;s36;s38;s39;s39;s39;s40;s40;s40;s29;s29;/rC:-1.6887,-.106,-.279;-1.9035,-1.4325,.7189;-1.756,1.2094,.7732;-3.0372,.1824,-1.2487;-1.6532,2.5426,.1952;-2.2691,3.2496,.7761;-.6089,2.9002,.2022;-2.0207,2.5393,-.8395;-1.2325,1.1331,2.1295;-1.889,1.7,2.8114;-1.2041,.0911,2.4708;-.215,1.5552,2.1867;-3.1293,-1.6002,1.4721;-3.6514,-.6413,1.5876;-3.8182,-2.3177,.9888;-2.904,-1.9765,2.4844;-1.033,-2.5946,.6925;-.7821,-2.8989,1.7221;-1.5128,-3.4515,.186;-.0864,-2.3744,.1874;-3.1003,-.4089,-2.5705;-2.099,-.7169,-2.9;-3.7629,-1.2941,-2.5969;-3.4851,.3259,-3.2979;-4.2979,.6932,-.7532;-5.0556,-.1049,-.6398;-4.1519,1.1809,.2191;-4.7016,1.4443,-1.4538;-.101,-.2251,-1.3167;.8602,-.197,-.259;1.9016,-.0989,.6778;1.3264,-.2394,1.5957;2.6785,-1.311,.3558;2.2943,1.3088,.4923;2.3988,-2.3972,.8174;3.6494,-1.1401,-.5434;1.7623,2.2198,1.0963;3.2054,1.5199,-.4571;4.3462,-2.307,-.9349;3.524,2.8705,-.7293;5.0948,-1.9842,-1.6674;4.8389,-2.7825,-.0741;3.6628,-3.0392,-1.3897;4.3001,2.8508,-1.5027;2.6415,3.4161,-1.0953;3.8979,3.3798,.1709;.0843,-1.2567,-1.925;.0579,.8321,-1.894; chk=4fos_2COOMe_TS.chk Mem=24000MB NProc=16 #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 46 47 48 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1152 A 1023 A 1023 1514 1152 84 83 1976.9362301682 48 48 48 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 -0.0438183811 0.000000 1.673802 0.000000 1.685875 2.646627 0.000000 1.685780 2.786490 2.604707 0.000000 2.690955 4.017252 1.456686 3.093692 0.000000 3.565192 4.696759 2.103748 3.754701 1.103053 0.000000 3.230337 4.551444 2.121457 3.922814 1.103837 1.790999 0.000000 2.724367 4.268233 2.107024 2.599186 1.098066 1.782230 1.791300 0.000000 2.746696 3.003733 1.455759 3.946234 2.429987 2.717706 2.688056 3.378374 0.000000 3.585030 3.767121 2.100591 4.483953 2.758631 2.586219 3.144357 3.748458 1.103360 0.000000 2.799134 2.424827 2.106402 4.147670 3.374837 3.739330 3.659444 4.197444 1.096841 1.781443 0.000000 3.318329 3.732604 2.119461 4.653104 2.647465 3.013335 2.429407 3.658796 1.103088 1.792661 1.789619 0.000000 2.715582 1.448447 3.204440 3.254043 4.579511 4.974454 5.312129 4.869077 3.391316 3.771349 2.750357 4.354405 0.000000 2.760955 2.106109 2.771447 3.016633 4.008557 4.208149 4.870132 4.320405 3.048496 3.175733 2.702952 4.122232 1.097901 0.000000 3.321643 2.126534 4.091389 3.444769 5.379485 5.782704 6.176109 5.492136 4.460355 4.815076 3.851243 5.423785 1.105843 1.787904 0.000000 3.551282 2.100838 3.794170 4.314374 5.217882 5.534738 5.852981 5.676283 3.548147 3.827960 2.676718 4.448874 1.103156 1.773561 1.785723 0.000000 2.750816 1.452268 3.872991 3.936619 5.198335 5.974143 5.532934 5.447934 4.000064 4.864760 3.225624 4.485857 2.447753 3.387179 2.814601 2.663372 0.000000 3.553378 2.101008 4.327510 4.837883 5.718385 6.396168 5.997493 6.137602 4.077522 4.854047 3.111120 4.514120 2.694194 3.653488 3.176988 2.436078 1.102469 0.000000 3.382175 2.124333 4.704029 4.193664 5.995683 6.769412 6.415691 6.099094 4.987375 5.794091 4.226754 5.545647 2.773899 3.799365 2.691603 3.064873 1.104998 1.788477 0.000000 2.816048 2.114580 3.996757 4.160073 5.160505 6.061340 5.300393 5.379598 4.169799 5.170556 3.541392 4.410810 3.392513 4.203944 3.817258 3.656910 1.095256 1.764739 1.787391 0.000000 2.708414 3.647000 3.950585 1.449452 4.295928 5.027511 4.984566 3.585258 5.287409 5.905938 5.409328 5.900358 4.214629 4.200913 4.102134 5.296000 4.438348 5.477281 4.401793 4.533517 0.000000 2.722349 3.694207 4.161865 2.101376 4.516997 5.410722 4.992769 3.854166 5.428535 6.205297 5.504490 5.881027 4.577946 4.749144 4.543252 5.588034 4.191525 5.278183 4.164759 4.041032 1.098207 0.000000 3.329642 3.804121 4.653313 2.127050 5.192974 5.852697 5.947704 4.562736 5.884992 6.459575 5.843654 6.602222 4.129463 4.236611 3.729394 5.198357 4.468182 5.487655 4.178754 4.736669 1.105978 1.787059 0.000000 3.539385 4.661352 4.510496 2.102498 4.524544 5.159869 5.210626 3.617637 5.931450 6.462142 6.207735 6.502728 5.156500 4.983074 5.047290 6.250832 5.519596 6.550232 5.504172 5.566834 1.103202 1.779586 1.786843 0.000000 2.769783 3.524069 3.009652 1.447721 3.363688 3.604189 4.403710 2.932759 4.230880 4.418495 4.508740 5.104566 3.402566 2.770961 3.511434 4.421771 4.853877 5.602810 5.081081 5.294477 2.439591 3.381187 2.763136 2.696482 0.000000 3.386175 3.680245 3.822526 2.127733 4.391248 4.585019 5.432594 4.030164 4.880360 5.019560 4.954657 5.846104 3.225928 2.687142 3.013273 4.229947 4.914822 5.625626 4.942945 5.525157 2.764641 3.771552 2.629749 3.117296 1.106328 0.000000 2.823375 3.483487 2.459321 2.096156 2.845775 2.852187 3.938177 2.740031 3.489241 3.479990 3.866184 4.417117 3.217128 2.333121 3.597700 4.081336 4.919974 5.500821 5.331438 5.400787 3.378636 4.188628 3.769171 3.680320 1.097496 1.790986 0.000000 3.586288 4.563584 3.700247 2.098792 3.635754 3.761508 4.648951 2.960348 4.997185 5.115523 5.428325 5.778901 4.505797 3.834421 4.571572 5.517456 5.863359 6.656770 6.068456 6.210952 2.691781 3.679117 3.112344 2.476171 1.103612 1.785497 1.780520 0.000000 1.900443 2.974990 3.027301 2.965098 3.514981 4.599366 3.511799 3.399274 3.873085 4.893248 3.957473 3.931415 4.340382 4.605778 4.848840 5.037031 3.243446 4.104514 3.828905 2.623292 3.256043 2.596294 4.023816 3.959906 4.332998 5.002053 4.554656 4.896068 0.000000 2.550603 3.181380 3.144521 4.038930 3.745472 4.768992 3.458859 4.015474 3.442870 4.536976 3.434552 3.194959 4.569707 4.895099 5.285975 4.986165 3.199703 3.731271 4.052259 2.415837 4.590607 4.000237 5.295500 5.328192 5.257653 5.928758 5.219969 5.920756 1.429443 0.000000 3.715653 4.032308 3.885737 5.308720 4.454983 5.349524 3.940003 4.964611 3.667105 4.707111 3.591119 3.081030 5.309923 5.653143 6.142942 5.466511 3.852341 4.016591 4.810396 3.061123 5.972229 5.402582 6.651265 6.708474 6.411693 7.080909 6.204296 7.108342 2.829230 1.404251 0.000000 3.552872 3.553110 3.503768 5.225793 4.310243 5.076661 3.942585 4.985405 2.952351 3.946860 2.697814 2.438383 4.660509 4.993988 5.581570 4.658672 3.453864 3.396304 4.512820 2.921853 6.081254 5.672069 6.677646 6.885980 6.166016 6.763511 5.824383 6.962119 3.243355 1.912862 1.092277 0.000000 4.574643 4.597994 5.117743 6.121571 5.799915 6.742008 5.344603 6.191636 4.941151 5.996463 4.638225 4.465345 5.921189 6.483309 6.604594 6.011448 3.941549 4.045220 4.709289 2.967119 6.540038 5.811883 7.085941 7.349758 7.342835 7.890634 7.272006 8.082869 3.420829 2.219293 1.475247 2.124550 0.000000 4.296655 5.018810 4.061247 5.720571 4.146437 4.967093 3.323434 4.680529 3.892225 4.799097 4.199521 3.037772 6.232052 6.352502 7.124651 6.464052 5.133015 5.355571 6.103162 4.396224 6.436910 5.908682 7.280683 6.980926 6.737058 7.569790 6.453260 7.262855 3.370907 2.211053 1.473228 2.133393 2.651377 0.000000 4.812367 4.410243 5.501955 6.361788 6.419208 7.326470 6.122628 6.829783 5.231674 6.256812 4.680373 4.932357 5.623527 6.346753 6.219844 5.574536 3.439686 3.344909 4.100100 2.563911 6.758042 6.072259 7.130254 7.679216 7.540762 7.933830 7.488089 8.386362 3.939647 2.892503 2.355536 2.532149 1.212823 3.721690 0.000000 5.443807 5.702162 6.039235 6.852551 6.498087 7.485977 5.917210 6.765832 6.012042 7.070704 5.844462 5.445330 7.087025 7.621837 7.713613 7.267356 5.056491 5.278692 5.702937 4.001781 7.085430 6.227150 7.693084 7.787042 8.158782 8.766914 8.174898 8.789111 3.937141 2.958070 2.372825 3.283822 1.334397 2.984333 2.235179 0.000000 4.382963 5.188467 3.674727 5.717096 3.547065 4.173194 2.623924 4.261553 3.349191 4.067427 3.901268 2.353756 6.217842 6.142919 7.193178 6.427255 5.581658 5.750382 6.611959 5.034860 6.633318 6.285226 7.517645 7.101474 6.517485 7.409610 6.068500 6.991933 3.907920 2.914013 2.360249 2.546938 3.722088 1.215565 4.668922 4.187878 0.000000 5.160184 6.016732 5.121059 6.433141 5.007670 5.872188 4.109574 5.338311 5.151163 6.055431 5.482454 4.323135 7.320219 7.474431 8.133148 7.628984 6.017859 6.338392 6.884015 5.139723 6.924513 6.253592 7.813720 7.366012 7.554512 8.421241 7.396049 7.969941 3.836177 2.913234 2.368228 3.292378 2.992104 1.332653 4.197424 2.698197 2.232759 0.000000 6.457128 6.523749 7.247034 7.798062 7.796636 8.807131 7.277409 8.002075 7.235067 8.304710 6.939401 6.742788 7.885261 8.549829 8.387984 8.022868 5.627334 5.806017 6.074099 4.573020 7.856753 6.923191 8.339407 8.593295 9.151781 9.660755 9.258199 9.808395 4.925194 4.130498 3.667755 4.449512 2.332238 4.395584 2.621287 1.414340 5.594052 4.021782 0.000000 6.019512 7.076101 5.735383 7.109486 5.269251 5.997464 4.236652 5.555688 5.815032 6.573182 6.349777 4.920582 8.312619 8.317844 9.152924 8.668285 7.256352 7.605114 8.134753 6.433018 7.617500 7.014218 8.598278 7.886698 8.119316 9.081318 7.916637 8.379721 4.802967 4.089789 3.664604 4.461631 4.401963 2.333030 5.604125 4.016841 2.619059 1.414077 5.246355 0.000000 7.174332 7.414561 7.942865 8.426061 8.336418 9.358983 7.738540 8.472197 8.010500 9.077784 7.817118 7.454866 8.811390 9.428394 9.306340 9.012107 6.594800 6.845688 7.017739 5.517038 8.393869 7.407832 8.933020 9.033789 9.809558 10.373921 9.953770 10.381240 5.496705 4.807224 4.387573 5.281388 3.222631 4.832294 3.689599 2.016181 6.034616 4.160951 1.095940 5.188016 0.000000 7.057968 6.921825 7.755368 8.497215 8.400926 9.361246 7.877042 8.715602 7.553082 8.583881 7.159011 7.033381 8.202518 8.912419 8.734457 8.194374 5.924658 5.902156 6.392129 4.949109 8.654309 7.770893 9.086840 9.452169 9.799137 10.265982 9.829962 10.525728 5.699714 4.748574 4.049015 4.646856 2.649052 4.851254 2.626267 2.081470 5.988126 4.617992 1.099957 5.840761 1.800401 0.000000 6.202820 6.165329 7.217439 7.435547 7.869340 8.912146 7.487136 7.982722 7.331814 8.422023 6.956147 6.995394 7.509549 8.252948 7.883046 7.698055 5.155880 5.427677 5.425818 4.121367 7.351986 6.393104 7.722884 8.127508 8.815221 9.229403 9.025815 9.490440 4.700003 4.148560 4.002656 4.712724 2.646170 4.931482 2.623151 2.079148 6.119468 4.675895 1.100017 5.948045 1.800218 1.783241 0.000000 6.790149 7.859243 6.674590 7.811593 6.198334 6.964651 5.196877 6.363164 6.837574 7.631568 7.328052 5.972907 9.157368 9.217974 9.941184 9.544533 7.931783 8.323910 8.738440 7.028537 8.156743 7.458504 9.131774 8.378975 8.896235 9.849373 8.785750 9.111088 5.372688 4.761171 4.382718 5.290767 4.837817 3.221928 6.044724 4.155809 3.686897 2.015664 5.189102 1.095885 4.902624 5.836536 5.925400 0.000000 5.641165 6.889005 5.262970 6.536697 4.568668 5.257737 3.537636 4.750866 5.533438 6.223580 6.209761 4.732179 8.065836 7.953693 8.885238 8.523297 7.268235 7.716142 8.127985 6.528150 7.055217 6.543027 8.090575 7.206686 7.462372 8.476486 7.271467 7.611726 4.563906 4.114265 4.005871 4.725859 4.945008 2.661144 6.124668 4.698905 2.647121 2.078669 5.973729 1.100214 5.958983 6.655403 6.542194 1.799041 0.000000 6.600228 7.557435 6.085979 7.767472 5.613856 6.197948 4.532306 6.062760 5.933272 6.578877 6.491099 4.930257 8.710602 8.669908 9.626371 8.961392 7.763920 7.983137 8.714443 6.998914 8.416912 7.885142 9.391116 8.710159 8.674244 9.641831 8.344817 8.963098 5.585627 4.712281 4.042673 4.662708 4.850210 2.638829 6.003170 4.582692 2.600469 2.081588 5.810570 1.099758 5.795188 6.238523 6.610092 1.800719 1.784104 0.000000 2.678992 3.312538 4.092571 3.503154 4.684956 5.756886 4.720790 4.474294 4.887130 5.921970 4.774914 4.990263 4.688934 5.164566 4.984513 5.374999 3.144821 4.092531 3.438629 2.395972 3.358156 2.451281 3.905595 4.138830 4.937532 5.421898 5.337063 5.515672 1.211872 2.121456 3.379071 3.869502 3.454734 4.160502 3.765395 3.825293 4.902047 4.427832 4.499692 5.504109 5.069586 5.325418 4.033488 5.901115 5.391051 6.358726 0.000000 2.557137 3.975344 3.247561 3.227694 3.196576 4.288181 3.019238 2.889111 4.236034 5.165704 4.603612 4.153233 5.235021 5.296347 5.766775 5.985908 4.429779 5.263329 5.014271 3.825553 3.460062 2.839628 4.428660 3.844428 4.504839 5.347770 4.723218 4.818844 1.215074 2.091912 3.298611 3.864624 4.064818 3.305078 4.822860 4.314328 3.711152 3.527697 5.400346 4.186354 5.775276 6.263864 5.313805 4.714316 3.740355 5.049757 2.089263 0.000000 C11H28BN3O4P(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 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,39,40,31,33,34,29,3,2,4,35,37,36,38,1,30/E:(1,2,3,4,5,6)(7,8)(10,11)(13,14,15)(16,17)(18,19)/CRV:10.3,11.3,12.4,16.1,17.1,20.4,21.2/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHB4H2CHC3C3O1OO1OCCHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;s29;s30;s31;s31;s31;s33;s33;s34;s34;s36;s38;s39;s39;s39;s40;s40;s40;s29;s29;/rC:1.6875,-.1217,.2742;1.8842,-1.4577,-.7147;1.7624,1.1851,-.7883;3.0436,.1606,1.235;1.6757,2.5235,-.2198;2.2957,3.2201,-.809;.635,2.8914,-.2244;2.0484,2.5244,.8131;1.2314,1.1038,-2.1413;1.8901,1.659,-2.8307;1.191,.0596,-2.4746;.2178,1.5356,-2.1966;3.1045,-1.6431,-1.4727;3.6354,-.6903,-1.598;3.7886,-2.3637,-.9874;2.8704,-2.0247,-2.4809;1.0023,-2.6109,-.6753;.7433,-2.9204,-1.7012;1.4762,-3.4686,-.1647;.0606,-2.3774,-.1672;3.1075,-.4213,2.5609;2.1049,-.7169,2.8977;3.7614,-1.3128,2.5908;3.5032,.3151,3.2808;4.3068,.6552,.7295;5.056,-.1512,.6183;4.1607,1.137,-.2458;4.7214,1.4075,1.4224;.1039,-.2172,1.3206;-.8623,-.1875,.2675;-1.9074,-.0862,-.6649;-1.3381,-.2392,-1.5845;-2.6945,-1.288,-.3299;-2.2852,1.3268,-.488;-2.4279,-2.3803,-.7846;-3.6592,-1.1008,.5728;-1.7473,2.2278,-1.1015;-3.1894,1.554,.4642;-4.3655,-2.2577,.9766;-3.4933,2.9096,.7278;-5.1072,-1.9221,1.7103;-4.8672,-2.7348,.1218;-3.687,-2.9932,1.4335;-4.2656,2.9034,1.5052;-2.6036,3.4492,1.0853;-3.8666,3.4158,-.1744;-.0885,-1.2424,1.9376;-.0416,.8458,1.8907; 0.4214281 0.1981240 0.1686072 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1140 1140 1140 1140 1140 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1266.92307447655 -1267.05161326583 -0.128538789279 -1267.44938245523 -0.397769189400 -1267.45089281734 -0.001510362104 -1267.45096198896 -0.000069171625 -1267.45098443771 -0.000022448747 -1267.45098579067 -0.000001352959 -1267.45098619683 -0.000000406165 -1267.45098625607 -0.000000059237 -1267.45098627312 -0.000000017052 -1267.45098628032 -0.000000007196 -1267.45098628155 -0.000000001235 -1267.45098628202 -0.000000000467 -1267.45098628200 0.000000000016 -1267.45098628202 -0.000000000019 -1267.45098628 15 0.7571 1.261840462584e+03 -6.927276555182e+03 2.421092694529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143044276 LenY= 3141716020 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. 0.7571 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 46 47 48 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B H C H C C O O O O C C H H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 -0.01136 -0.00165 -0.00012 0.03336 -0.00008 0.00002 -0.00005 0.00003 -0.00027 -0.00008 -0.00001 -0.00003 -0.00072 0.00003 0.00027 0.00004 0.00117 0.00006 -0.00006 -0.00008 0.00694 -0.00017 -0.00014 0.00002 0.00293 0.00033 0.00025 0.00006 0.06755 -0.00243 0.14052 -0.00660 -0.01904 -0.01879 0.00624 -0.00094 0.00683 -0.00117 -0.00073 -0.00074 -0.00000 0.00045 0.00048 -0.00001 0.00053 0.00043 -0.00475 -0.00497 -20.57425 -0.53432 -0.03980 10.77752 -0.09303 0.07917 -0.21461 0.15553 -0.29944 -0.37952 -0.02720 -0.13019 -0.80521 0.11991 1.20340 0.20031 1.31270 0.27738 -0.27624 -0.33709 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44.10020 44.11786 44.39289 44.44612 2-A. 4.1141 0.3395 0.7350 4.1931 -112.4480 -131.8508 -131.5153 -3.0464 -5.4702 1.3372 12.8233 -6.5794 -6.2439 -3.0464 -5.4702 1.3372 -37.6197 19.0525 -10.7573 -6.1304 2.2274 25.1656 5.1226 -3.0391 21.0064 5.4127 -5320.6828 -2337.1525 -1226.5998 28.5408 -69.1785 -59.3845 11.0922 -6.8714 9.5314 -1217.9257 -1104.5569 -598.5290 -12.7633 -82.5212 3.1130 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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) GINC-NODO02 CECILIA 2025-06-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1267.4509863 S2=0.757061 S2-1=0. 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