Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 86 87 441 (5D, 7F) def2SVP 138 138 C1[X(C17H27BIN2)] C1[X(C17H27BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 369.9107699999998 0 2 AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0153,-.0271,-.4507;3.9451,-1.201,.142;3.2795,-.0125,-.143;3.9773,1.1889,-.2284;5.3605,1.1988,-.0301;6.0366,.0121,.2544;5.3279,-1.1868,.3402;3.3914,-2.1423,.2091;3.4506,2.1217,-.4514;5.9129,2.1399,-.0989;7.1179,.0214,.4094;5.8547,-2.1187,.5622;-1.8454,1.0518,.0176;-1.7422,1.736,1.186;-2.7599,3.0983,-.2034;-2.3033,2.9888,1.067;-2.471,1.9085,-.8341;-1.3196,-.3894,-.4221;-1.4951,-.4852,-1.6202;-3.2581,3.9193,-.7097;-2.32,3.6953,1.8911;-2.7866,1.6373,-2.225;-3.4202,.7457,-2.3071;-3.3232,2.5032,-2.6309;-1.8675,1.4724,-2.8011;-1.0903,1.2817,2.3989;-.316,.5515,2.1433;-.6145,2.1418,2.8866;-1.8166,.8271,3.0864;-1.7571,-1.782,.3313;-3.3135,-1.9831,.2612;-3.5136,-2.8933,.8602;-1.0811,-2.9456,-.4211;-1.2083,-2.8745,-1.5109;.0017,-2.9565,-.2258;-1.4873,-3.9184,-.0896;-1.3336,-1.9353,1.8023;-.2573,-1.7392,1.932;-1.8833,-1.2748,2.4862;-1.5195,-2.9675,2.1473;-3.861,-2.2618,-1.1418;-3.4486,-3.1822,-1.5766;-4.9563,-2.375,-1.1102;-3.6281,-1.4372,-1.8336;-4.1342,-.8538,.8967;-4.1945,.0248,.2346;-5.168,-1.1855,1.0809;-3.7232,-.5171,1.8597; /usr/local/CompChem/Gaussian/g16/g16 Output=66_PhI_TS.log chk=66_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 127 12 12 12 12 12 12 1 1 1 1 1 12 14 12 12 14 11 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 5 0 0 0 0 0 0 1 1 1 1 1 0 2 0 0 2 3 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 15 15 15 16 17 18 18 22 22 22 26 26 26 30 30 30 31 31 31 33 33 33 37 37 37 41 41 41 45 45 45 3 18 3 7 8 4 5 9 6 10 7 11 12 14 17 18 16 26 16 17 20 21 22 19 30 23 24 25 27 28 29 31 33 37 32 41 45 34 35 36 38 39 40 42 43 44 46 47 48 2.285 2.3631 1.3917 1.397 1.0941 1.392 1.3974 1.0942 1.3951 1.0933 1.3953 1.0924 1.0932 1.358 1.3604 1.5959 1.3779 1.45 1.3543 1.3773 1.0856 1.0856 1.4518 1.2146 1.6427 1.0969 1.0966 1.0972 1.0946 1.0973 1.0985 1.5709 1.5418 1.5384 1.1079 1.5315 1.5339 1.0995 1.1003 1.1051 1.1016 1.0982 1.1041 1.0983 1.1016 1.1012 1.1017 1.1012 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A84 A85 A86 A87 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 14 14 17 13 13 16 16 16 17 14 14 15 13 13 15 1 1 1 13 13 19 17 17 17 23 23 24 14 14 14 27 27 28 18 18 18 31 31 33 30 30 30 32 32 41 30 30 30 34 34 35 30 30 30 38 38 39 31 31 31 42 42 43 31 31 31 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 17 18 18 16 26 26 17 20 20 15 21 21 15 22 22 13 19 30 19 30 30 23 24 25 24 25 25 27 28 29 28 29 29 31 33 37 33 37 37 32 41 45 41 45 45 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 119.588 120.3506 120.0613 119.7366 119.6042 120.6555 119.5824 120.4597 119.9577 120.1692 119.8186 120.0121 119.8219 120.0861 120.092 120.1826 119.8049 120.0125 104.8534 131.8398 123.2098 110.6611 126.5877 122.6985 106.799 130.7925 122.4075 106.967 122.1661 130.8633 110.7168 125.598 123.6808 100.9769 98.2137 113.4925 107.1831 123.47 110.3096 110.4347 108.2676 110.4278 109.3589 108.811 109.5246 109.3749 108.7279 110.8528 108.6612 109.7417 109.4428 110.6024 107.4127 116.7287 108.4195 107.6177 105.7073 105.069 114.7334 114.6662 106.338 106.5129 108.7945 112.59 110.6281 110.9037 106.8831 108.1656 107.4461 111.3291 113.4352 110.2176 107.9756 107.1084 106.4645 112.3894 110.3612 111.3248 107.3675 107.4182 107.7708 111.5612 110.4744 112.8458 106.8165 107.6055 107.2491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 3 3 1 1 18 18 28 28 -1 -2 177.6814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 192.2113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 2 4 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 17 17 18 18 14 14 18 18 14 14 14 17 17 17 13 13 26 26 13 13 13 16 16 16 17 17 20 20 16 16 20 20 13 13 13 15 15 15 1 1 1 13 13 13 19 19 19 18 18 18 33 33 33 37 37 37 18 18 18 31 31 31 37 37 37 18 18 18 31 31 31 33 33 33 30 30 30 32 32 32 45 45 45 30 30 30 32 32 32 41 41 41 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 18 18 18 18 18 18 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 17 17 17 17 18 18 18 18 18 18 16 16 16 16 26 26 26 26 26 26 16 16 16 16 17 17 17 17 22 22 22 22 22 22 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 13 19 30 13 19 30 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 16 26 16 26 15 22 15 22 1 19 30 1 19 30 15 21 15 21 27 28 29 27 28 29 14 21 14 21 13 22 13 22 23 24 25 23 24 25 31 33 37 31 33 37 31 33 37 32 41 45 32 41 45 32 41 45 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 151.186 -97.5007 18.7254 -24.056 87.2573 -156.5166 -179.4887 -0.1852 0.6264 179.9299 0.0779 -179.8736 179.9631 0.0116 179.5172 -0.6185 0.2128 -179.923 -0.1331 179.8367 -179.9981 -0.0283 0.0279 -179.9867 -179.9419 0.0436 -0.0001 179.9513 -179.9856 -0.0342 0.5373 -176.8628 176.9445 -0.4555 -0.4539 178.7996 -177.2551 1.9984 -68.4222 -170.6797 59.5306 107.4262 5.1687 -124.621 -0.4263 -179.7987 177.093 -2.2794 25.9712 144.4846 -95.1674 -151.1376 -32.6243 87.7237 0.1306 179.428 -179.5001 -0.2026 0.2054 -179.0651 179.8742 0.6037 58.103 177.8062 -62.2923 -122.7361 -3.0329 116.8686 -177.7507 -59.6079 58.7908 59.8198 177.9626 -63.6387 -68.6657 49.4771 167.8758 -175.5531 68.0382 -58.9663 66.9206 -49.4882 -176.4927 -46.9795 -163.3882 69.6073 -47.6355 71.8841 -168.9926 71.9118 -168.5687 -49.4453 -172.9351 -53.4155 65.7078 -51.2555 70.7734 -169.9636 -176.2348 -54.206 65.0571 68.0634 -169.9077 -50.6447 61.059 -179.1235 -59.496 -54.6196 65.1979 -175.1746 -168.9902 -49.1727 70.4549 78.0928 -163.2487 -43.1977 -166.1513 -47.4928 72.5581 -51.8949 66.7636 -173.1855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 463 A 441 A 756 463 1975.3875083538 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 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01690 0.00046 0.00157 0.00188 0.00255 0.00283 0.00363 0.00437 0.00552 0.00675 0.00758 0.00856 0.01040 0.01202 0.01316 0.01447 0.01660 0.01724 0.01867 0.01951 0.02170 0.02374 0.02426 0.02643 0.02772 0.02795 0.02958 0.03051 0.03313 0.03462 0.04019 0.04258 0.04277 0.04416 0.04456 0.04513 0.04561 0.04607 0.04636 0.04746 0.04812 0.04881 0.05008 0.05485 0.05904 0.05947 0.05976 0.06037 0.06166 0.06634 0.07028 0.09381 0.10285 0.10653 0.10914 0.11268 0.11503 0.11609 0.11747 0.11970 0.12090 0.12166 0.12403 0.12488 0.12997 0.13355 0.13420 0.13770 0.13943 0.14132 0.14531 0.14819 0.15056 0.15279 0.15691 0.16570 0.17412 0.17839 0.17920 0.18124 0.18313 0.18808 0.19040 0.19061 0.19450 0.20356 0.21169 0.21389 0.22154 0.22997 0.23745 0.25666 0.28013 0.28553 0.28651 0.29332 0.30119 0.30788 0.31782 0.33100 0.33260 0.33436 0.33755 0.34073 0.34118 0.34233 0.34330 0.34434 0.34589 0.34615 0.34696 0.34798 0.35056 0.35218 0.35230 0.35421 0.35474 0.35747 0.35800 0.35837 0.36073 0.36115 0.36174 0.36430 0.38266 0.38297 0.38525 0.40275 0.42361 0.42812 0.44307 0.44932 0.48617 0.48764 0.49027 0.52495 0.58907 0.60575 3.338290928e-11 0.00000000e+00 Linear search 1 2 0.00024620 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4.61734 4.83005 2.62318 2.64216 2.06644 2.62343 2.64257 2.06668 2.63702 2.06622 2.63730 2.06442 2.06606 2.56386 2.56921 3.01191 2.60216 2.74095 2.56040 2.60116 2.05152 2.05150 2.74458 2.29028 3.08114 2.07268 2.07209 2.07339 2.06928 2.07307 2.07509 2.97040 2.91297 2.90596 2.09307 2.89429 2.89878 2.07737 2.07886 2.08820 2.08091 2.07517 2.08622 2.07540 2.08148 2.08143 2.08264 2.08084 2.07849 2.07557 2.10727 2.10035 2.07897 2.07860 2.12560 2.07573 2.10826 2.09919 2.09746 2.09130 2.09442 2.09421 2.09448 2.09450 2.09780 2.09098 2.09441 1.83250 2.30900 2.14084 1.92986 2.20875 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-0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00016 -0.00017 -0.00016 -0.00016 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00007 0.00006 0.00006 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 4.61727 4.82992 2.62318 2.64216 2.06644 2.62343 2.64257 2.06668 2.63702 2.06622 2.63730 2.06443 2.06606 2.56386 2.56921 3.01193 2.60216 2.74096 2.56040 2.60116 2.05152 2.05150 2.74458 2.29029 3.08116 2.07268 2.07209 2.07339 2.06927 2.07307 2.07510 2.97040 2.91296 2.90596 2.09307 2.89429 2.89878 2.07737 2.07886 2.08820 2.08091 2.07517 2.08622 2.07540 2.08148 2.08143 2.08263 2.08084 2.07849 2.07557 2.10727 2.10035 2.07897 2.07861 2.12559 2.07574 2.10826 2.09919 2.09746 2.09130 2.09442 2.09421 2.09448 2.09450 2.09780 2.09098 2.09440 1.83251 2.30898 2.14085 1.92986 2.20876 2.14289 1.86362 2.28286 2.13669 1.86757 2.13192 2.28362 1.93122 2.19227 2.15951 1.70724 1.68441 1.96358 1.88789 2.18838 1.95319 1.92768 1.88941 1.92578 1.90822 1.90051 1.91215 1.90604 1.89603 1.93476 1.89639 1.91909 1.91097 1.91379 1.87592 2.04353 1.89782 1.88040 1.84750 1.83330 2.00263 1.99752 1.85761 1.86121 1.89965 1.96531 1.92796 1.93493 1.86526 1.88819 1.87871 1.94148 1.97993 1.92143 1.88586 1.87124 1.85894 1.96117 1.92547 1.94418 1.87421 1.87522 1.88011 1.94674 1.92871 1.96939 1.86399 1.87813 1.87203 3.11212 3.26526 2.54597 -1.81379 0.22944 -0.55339 1.37004 -2.86992 -3.13733 -0.00108 0.00589 -3.14105 0.00059 -3.14003 3.14056 -0.00006 3.13747 -0.00606 0.00122 3.14088 -0.00086 3.13973 -3.14054 0.00006 0.00040 3.14117 -3.14019 0.00058 -0.00027 3.14035 -3.14103 -0.00042 0.00344 -3.07713 3.10042 0.01985 -0.00292 3.11840 -3.10532 0.01600 -1.20211 -2.93916 0.97692 1.88830 0.15125 -2.21586 -0.00271 -3.13294 3.08058 -0.04965 0.47778 2.54348 -1.63924 -2.59585 -0.53014 1.57032 0.00081 3.12968 -3.13448 -0.00560 0.00134 -3.12044 3.13728 0.01550 1.01044 3.09911 -1.09174 -2.15396 -0.06529 2.02704 -3.11065 -1.05046 1.02415 1.10692 -3.11608 -1.04147 -1.23632 0.82387 2.89848 -3.06117 1.18852 -1.02598 1.17550 -0.85800 -3.07250 -0.81926 -2.85276 1.21593 -0.82748 1.25646 -2.94566 1.24302 -2.95623 -0.87516 -3.02401 -0.94007 1.14099 -0.91645 1.21399 -2.98817 -3.08186 -0.95142 1.12961 1.17332 -2.97942 -0.89839 1.05926 -3.13309 -1.04594 -0.96026 1.13057 -3.06546 -2.96021 -0.86937 1.21778 1.35419 -2.85827 -0.76244 -2.90995 -0.83921 1.25661 -0.91234 1.15839 -3.02897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001290 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.554371e-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 R48 R49 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 15 15 15 16 17 18 18 22 22 22 26 26 26 30 30 30 31 31 31 33 33 33 37 37 37 41 41 41 45 45 45 3 18 3 7 8 4 5 9 6 10 7 11 12 14 17 18 16 26 16 17 20 21 22 19 30 23 24 25 27 28 29 31 33 37 32 41 45 34 35 36 38 39 40 42 43 44 46 47 48 2.4434 2.5559 1.3881 1.3982 1.0935 1.3883 1.3984 1.0936 1.3955 1.0934 1.3956 1.0924 1.0933 1.3567 1.3596 1.5938 1.377 1.4504 1.3549 1.3765 1.0856 1.0856 1.4524 1.212 1.6305 1.0968 1.0965 1.0972 1.095 1.097 1.0981 1.5719 1.5415 1.5378 1.1076 1.5316 1.534 1.0993 1.1001 1.105 1.1012 1.0981 1.104 1.0983 1.1015 1.1014 1.1021 1.1011 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 14 14 17 13 13 16 16 16 17 14 14 15 13 13 15 1 1 1 13 13 19 17 17 17 23 23 24 14 14 14 27 27 28 18 18 18 31 31 33 30 30 30 32 32 41 30 30 30 34 34 35 30 30 30 38 38 39 31 31 31 42 42 43 31 31 31 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 17 18 18 16 26 26 17 20 20 15 21 21 15 22 22 13 19 30 19 30 30 23 24 25 24 25 25 27 28 29 28 29 29 31 33 37 33 37 37 32 41 45 41 45 45 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 118.9213 120.7376 120.341 119.1165 119.0951 121.7877 118.9308 120.7945 120.2746 120.1757 119.8228 120.0015 119.9892 120.0047 120.0061 120.1953 119.8041 120.0006 104.9948 132.2957 122.6611 110.573 126.5518 122.7797 106.7775 130.7981 122.4234 107.0038 122.1503 130.8419 110.6506 125.6076 123.731 97.8145 96.5111 112.5037 108.1673 125.3887 111.9086 110.4476 108.2554 110.3392 109.3333 108.8908 109.5581 109.2076 108.6346 110.854 108.6558 109.9557 109.4898 109.6513 107.4814 117.0872 108.7373 107.7393 105.8534 105.0403 114.7416 114.4493 106.4335 106.6397 108.842 112.6044 110.4637 110.8631 106.8713 108.1854 107.6423 111.2392 113.4413 110.0895 108.0519 107.2143 106.5089 112.3662 110.3214 111.393 107.3847 107.4425 107.7226 111.54 110.507 112.838 106.7987 107.6093 107.2593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 3 1 18 28 -1 178.3202 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2 2 2 4 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 17 17 18 18 14 14 18 18 14 14 14 17 17 17 13 13 26 26 13 13 13 16 16 16 17 17 20 20 16 16 20 20 13 13 13 15 15 15 1 1 1 13 13 13 19 19 19 18 18 18 33 33 33 37 37 37 18 18 18 31 31 31 37 37 37 18 18 18 31 31 31 33 33 33 30 30 30 32 32 32 45 45 45 30 30 30 32 32 32 41 41 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 18 18 18 18 18 18 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 17 17 17 17 18 18 18 18 18 18 16 16 16 16 26 26 26 26 26 26 16 16 16 16 17 17 17 17 22 22 22 22 22 22 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 13 19 30 13 19 30 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 16 26 16 26 15 22 15 22 1 19 30 1 19 30 15 21 15 21 27 28 29 27 28 29 14 21 14 21 13 22 13 22 23 24 25 23 24 25 31 33 37 31 33 37 31 33 37 32 41 45 32 41 45 32 41 45 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 145.8615 -103.9344 13.1311 -31.7234 78.4807 -164.4538 -179.7556 -0.0621 0.3378 -179.9687 0.0339 -179.9102 179.9409 -0.0032 179.7634 -0.347 0.0698 179.9594 -0.0494 179.8936 -179.9396 0.0034 0.0231 179.9758 -179.9198 0.0329 -0.0152 179.9288 -179.968 -0.0239 0.1959 -176.3077 177.6369 1.1334 -0.1664 178.6701 -177.9182 0.9183 -68.8793 -168.4056 55.9668 108.1843 8.658 -126.9696 -0.1544 -179.5039 176.505 -2.8445 27.3948 145.7514 -93.9015 -148.7112 -30.3545 89.9926 0.0463 179.3183 -179.5926 -0.3206 0.0762 -178.7864 179.7523 0.8897 57.8892 177.5613 -62.5566 -123.4199 -3.7479 116.1343 -178.2298 -60.1905 58.6756 63.4224 -178.5383 -59.6722 -70.8375 47.2018 166.0679 -175.3929 68.0959 -58.7847 67.3519 -49.1593 -176.0399 -46.9395 -163.4507 69.6687 -47.4093 71.9914 -168.7727 71.2201 -169.3792 -50.1434 -173.2623 -53.8617 65.3742 -52.4996 69.566 -171.2002 -176.5687 -54.5031 64.7307 67.2352 -170.6993 -51.4654 60.6877 -179.5157 -59.9307 -55.0225 64.7741 -175.6408 -169.6114 -49.8148 69.7703 77.5896 -163.7664 -43.6847 -166.7267 -48.0827 71.9989 -52.272 66.3719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469234025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9107699999998 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AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0506,-.1183,-.3872;4.1431,-1.2195,.2619;3.4791,-.0631,-.1237;4.1567,1.1258,-.3577;5.5459,1.1548,-.201;6.2324,.003,.1856;5.5322,-1.182,.4164;3.5922,-2.147,.4412;3.6172,2.0272,-.6615;6.0945,2.0829,-.3831;7.3178,.0287,.3068;6.07,-2.0848,.7182;-1.8736,1.0877,.0318;-1.7293,1.7373,1.2142;-2.6013,3.2079,-.1643;-2.1729,3.0367,1.1097;-2.4113,2.0083,-.812;-1.4907,-.3872,-.4354;-1.6003,-.4421,-1.6411;-3.0176,4.0784,-.6617;-2.1362,3.7286,1.9454;-2.7255,1.7895,-2.2129;-3.4267,.9532,-2.3223;-3.1854,2.7029,-2.6085;-1.8124,1.5637,-2.7778;-1.1255,1.2084,2.4223;-.3894,.444,2.1523;-.6091,2.0246,2.9424;-1.8884,.777,3.0839;-1.9863,-1.764,.2838;-3.5499,-1.8833,.1765;-3.8095,-2.7903,.7568;-1.3464,-2.941,-.4786;-1.4534,-2.8464,-1.5686;-.2682,-2.9956,-.2672;-1.7972,-3.9015,-.1699;-1.6016,-1.9608,1.7597;-.519,-1.8278,1.9109;-2.1267,-1.2798,2.4425;-1.8533,-2.9857,2.0837;-4.0796,-2.1105,-1.2425;-3.7,-3.0406,-1.6863;-5.1792,-2.1742,-1.2348;-3.7963,-1.2846,-1.9141;-4.3206,-.7194,.8125;-4.3111,.1733,.1663;-5.3768,-.9923,.9626;-3.9171,-.4251,1.7925; 0.4056838 0.1366320 0.1190014 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 48 MxSgA2= 48. 1 0.7726 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. Defaulting to unpruned grid for atomic number 53. 14564 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 141 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 1.57D-01 1.16D-01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 3.63D-02 5.56D-02. 141 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 2.46D-03 7.38D-03. 141 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 4.28D-05 1.75D-03. 141 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 6.02D-07 1.11D-04. 141 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 5.37D-09 6.85D-06. 141 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 5.12D-11 4.93D-07. 73 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 4.19D-13 4.85D-08. 16 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 3.64D-15 4.32D-09. 2 vectors produced by pass 9 Test12= 6.13D-14 1.00D-09 XBig12= 1.69D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1078 with 147 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 331.074 -13.633 277.229 14.869 -4.028 226.193 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 I C C C C C C H H H H H C N C C N B H H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 14 13 13 14 11 1 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00056 -0.01074 0.46054 -0.00336 0.02836 -0.00595 0.02457 0.00371 0.00415 0.00109 0.00046 0.00100 -0.01032 0.01626 -0.00018 -0.00075 0.02570 0.08649 -0.00228 -0.00003 -0.00019 -0.00068 0.00031 0.00013 0.00103 -0.00218 0.00032 0.00040 0.00125 -0.01531 0.02019 0.00018 0.00101 -0.00008 -0.00009 -0.00020 0.00259 -0.00012 -0.00006 -0.00014 0.00163 0.00001 -0.00004 -0.00004 0.00094 0.00006 -0.00007 -0.00000 0.50227 -12.07913 517.72976 -3.78241 31.88089 -6.69253 27.62605 16.60173 18.52865 4.85627 2.04272 4.44866 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-1095.34471429024 0.000000000017 -1095.34471429 10 0.7853 9.015260662699e+02 -6.368395544755e+03 2.424992352931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423518 LenY= 1572208686 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. 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1.00569 1.01837 1.05221 1.06015 1.06527 1.08512 1.11649 1.12982 1.15044 1.16815 1.17398 1.18257 1.18977 1.21234 1.22778 1.23725 1.24257 1.25589 1.27073 1.27505 1.27985 1.29697 1.30649 1.32399 1.33179 1.34536 1.34748 1.35412 1.35669 1.37442 1.37841 1.39418 1.40842 1.40915 1.41164 1.43691 1.44336 1.47529 1.48863 1.54338 1.55512 1.56287 1.57450 1.59353 1.60171 1.60621 1.60857 1.63515 1.64260 1.65554 1.66194 1.67171 1.67967 1.68420 1.69762 1.70297 1.71741 1.73515 1.76407 1.76661 1.77091 1.78353 1.79945 1.80905 1.81288 1.81816 1.82768 1.83756 1.84434 1.84987 1.85355 1.85808 1.86221 1.86253 1.86851 1.87341 1.87770 1.88595 1.88924 1.89625 1.89743 1.90643 1.90815 1.91183 1.91879 1.92997 1.93148 1.94086 1.94873 1.95049 1.96248 1.96719 1.98126 1.98662 1.99684 2.00604 2.01104 2.02136 2.03918 2.04208 2.05208 2.05874 2.06588 2.07114 2.07577 2.08259 2.08735 2.09837 2.10668 2.11335 2.12417 2.13128 2.13559 2.13886 2.16026 2.16339 2.18952 2.19627 2.20320 2.20844 2.22626 2.24322 2.25424 2.25530 2.25905 2.27798 2.30518 2.33215 2.35059 2.36263 2.36519 2.38416 2.38481 2.39741 2.41063 2.41256 2.41674 2.42882 2.43585 2.44095 2.44622 2.45497 2.45603 2.46759 2.48682 2.49537 2.52542 2.53274 2.54808 2.55861 2.58151 2.60783 2.62669 2.63323 2.63393 2.64966 2.67638 2.69815 2.69955 2.71157 2.72044 2.72661 2.73693 2.75090 2.75984 2.76646 2.77230 2.77876 2.79811 2.80699 2.82761 2.82873 2.83629 2.87097 2.88922 2.89113 2.92911 2.94560 2.95223 2.96805 2.97279 2.98036 2.98618 3.00612 3.01089 3.02369 3.03104 3.03594 3.04682 3.05729 3.08204 3.11082 3.12961 3.13194 3.13687 3.16856 3.18270 3.21674 3.21875 3.24609 3.30774 3.42619 3.44993 3.57790 3.70605 18.99687 19.10044 19.59575 56.75991 2-A. -2.12893586e+00 2.25752190e+00 5.63644492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4112 5.7380 1.4326 8.0162 -147.3242 -135.5154 -144.2665 -13.4933 4.1928 -1.4023 -4.9555 6.8533 -1.8978 -13.4933 4.1928 -1.4023 52.1958 65.9108 -9.8037 -10.6022 33.9377 -13.7700 -23.1223 31.8748 -3.0535 -0.1419 -8980.0609 -2478.6597 -1113.1128 -95.3891 89.1143 -199.7714 4.4503 -12.4825 19.9766 -1823.9191 -1789.1899 -587.3435 -89.4698 14.6152 -70.4771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1095.3447143 0.785269 0. 0.750512 6.104E-9 6.358E-7 -3.078048,4.4829996,-1.4049516,-10.2307715,3.282001,-0.9972747 C01 [X(C17H27B1I1N2)] -2.1917067 2.202074 0.5419963 -0.000001351 -0.000001499 0.000000199 -0.000000809 0.000000170 -0.000000035 -0.000003630 0.000001031 -0.000000079 -0.000000027 0.000000564 0.000000005 -0.000000214 0.000000649 0.000000147 -0.000000105 0.000000847 0.000000136 0.000000159 0.000000451 0.000000177 0.000000265 0.000000491 0.000000121 -0.000000137 0.000000338 0.000000143 -0.000000170 0.000000670 0.000000176 -0.000000035 0.000000768 0.000000219 0.000000134 0.000000664 0.000000161 0.000001454 0.000001323 0.000000006 -0.000000742 -0.000000107 -0.000000202 -0.000000307 -0.000000077 0.000000020 -0.000000687 -0.000000660 0.000000142 -0.000000638 -0.000000782 0.000000361 0.000003365 0.000000426 0.000000222 0.000002064 0.000000022 0.000000101 -0.000000398 -0.000000235 0.000000004 -0.000000396 -0.000000198 0.000000005 -0.000000119 -0.000000296 -0.000000264 -0.000000331 0.000000567 -0.000000129 -0.000000285 -0.000000268 0.000000011 -0.000000173 0.000000111 0.000000050 0.000000071 -0.000000302 0.000000060 -0.000000429 0.000000073 0.000000466 0.000000085 -0.000000184 -0.000000372 -0.000000453 -0.000000477 0.000000166 0.000001315 -0.000000256 -0.000000254 -0.000000027 -0.000000482 -0.000000395 0.000000435 -0.000000341 -0.000000004 0.000001305 0.000000061 0.000000300 0.000000468 -0.000000107 -0.000000027 -0.000000047 -0.000000057 -0.000000046 0.000000291 -0.000000118 -0.000000082 -0.000000128 0.000000653 0.000000004 -0.000000027 -0.000000772 -0.000000198 0.000000459 0.000000454 -0.000000012 -0.000000297 -0.000000019 0.000000055 0.000000590 -0.000000307 0.000000012 -0.000000776 -0.000000167 -0.000000370 0.000000267 -0.000000367 -0.000000193 -0.000000618 -0.000000784 -0.000000364 -0.000000445 -0.000000454 -0.000000278 0.000000589 -0.000000221 -0.000000232 0.000000065 -0.000000444 -0.000000196 0.000000421 -0.000000350 0.000000261 369.9107699999998 AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0843,-.1116,-.3655;4.2093,-1.1147,.2873;3.5109,.0171,-.1107;4.1531,1.2219,-.362;5.5414,1.2931,-.2103;6.2621,.1666,.1886;5.5972,-1.035,.4368;3.686,-2.0553,.4802;3.5869,2.1035,-.6755;6.0623,2.2343,-.406;7.3466,.2252,.3059;6.1617,-1.918,.7482;-1.8723,1.0146,.0479;-1.7434,1.6832,1.2214;-2.6616,3.1102,-.1727;-2.2248,2.9677,1.1019;-2.4389,1.9084,-.8057;-1.4483,-.4545,-.4018;-1.5598,-.5279,-1.6064;-3.1045,3.9619,-.6797;-2.2056,3.6711,1.9287;-2.7508,1.6627,-2.2027;-3.4278,.8052,-2.2992;-3.2381,2.5574,-2.6083;-1.8332,1.4562,-2.7677;-1.121,1.1874,2.4342;-.3639,.4412,2.1714;-.627,2.0248,2.9422;-1.8691,.7426,3.1037;-1.9017,-1.8357,.3365;-3.4616,-2.0015,.2358;-3.6931,-2.9081,.8284;-1.2303,-3.0034,-.4131;-1.3432,-2.9259,-1.5039;-.1504,-3.024,-.2046;-1.6522,-3.9725,-.0908;-1.5072,-2.0024,1.8134;-.4284,-1.8363,1.9593;-2.0498,-1.3282,2.4893;-1.7281,-3.0299,2.1513;-3.9886,-2.262,-1.1785;-3.5836,-3.1864,-1.6117;-5.0858,-2.3574,-1.1663;-3.7313,-1.437,-1.8614;-4.2637,-.8523,.8595;-4.2819,.032,.2021;-5.3111,-1.1537,1.0166;-3.866,-.534,1.8344; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 138 C1[X(C17H27BIN2)] 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 0 369.9107699999998 AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0843,-.1116,-.3655;4.2093,-1.1147,.2873;3.5109,.0171,-.1107;4.1531,1.2219,-.362;5.5414,1.2931,-.2103;6.2621,.1666,.1886;5.5972,-1.035,.4368;3.686,-2.0553,.4802;3.5869,2.1035,-.6755;6.0623,2.2343,-.406;7.3466,.2252,.3059;6.1617,-1.918,.7482;-1.8723,1.0146,.0479;-1.7434,1.6832,1.2214;-2.6616,3.1102,-.1727;-2.2248,2.9677,1.1019;-2.4389,1.9084,-.8057;-1.4483,-.4545,-.4018;-1.5598,-.5279,-1.6064;-3.1045,3.9619,-.6797;-2.2056,3.6711,1.9287;-2.7508,1.6627,-2.2027;-3.4278,.8052,-2.2992;-3.2381,2.5574,-2.6083;-1.8332,1.4562,-2.7677;-1.121,1.1874,2.4342;-.3639,.4412,2.1714;-.627,2.0248,2.9422;-1.8691,.7426,3.1037;-1.9017,-1.8357,.3365;-3.4616,-2.0015,.2358;-3.6931,-2.9081,.8284;-1.2303,-3.0034,-.4131;-1.3432,-2.9259,-1.5039;-.1504,-3.024,-.2046;-1.6522,-3.9725,-.0908;-1.5072,-2.0024,1.8134;-.4284,-1.8363,1.9593;-2.0498,-1.3282,2.4893;-1.7281,-3.0299,2.1513;-3.9886,-2.262,-1.1785;-3.5836,-3.1864,-1.6117;-5.0858,-2.3574,-1.1663;-3.7313,-1.437,-1.8614;-4.2637,-.8523,.8596;-4.2819,.032,.2021;-5.3111,-1.1537,1.0166;-3.866,-.534,1.8344; 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 48 127 12 12 12 12 12 12 1 1 1 1 1 12 14 12 12 14 11 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 5 0 0 0 0 0 0 1 1 1 1 1 0 2 0 0 2 3 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_PhI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 15 15 15 16 17 18 18 22 22 22 26 26 26 30 30 30 31 31 31 33 33 33 37 37 37 41 41 41 45 45 45 3 18 3 7 8 4 5 9 6 10 7 11 12 14 17 18 16 26 16 17 20 21 22 19 30 23 24 25 27 28 29 31 33 37 32 41 45 34 35 36 38 39 40 42 43 44 46 47 48 2.4434 2.5559 1.3881 1.3982 1.0935 1.3883 1.3984 1.0936 1.3955 1.0934 1.3956 1.0924 1.0933 1.3567 1.3596 1.5938 1.377 1.4504 1.3549 1.3765 1.0856 1.0856 1.4524 1.212 1.6305 1.0968 1.0965 1.0972 1.095 1.097 1.0981 1.5719 1.5415 1.5378 1.1076 1.5316 1.534 1.0993 1.1001 1.105 1.1012 1.0981 1.104 1.0983 1.1015 1.1014 1.1021 1.1011 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A84 A85 A86 A87 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 14 14 17 13 13 16 16 16 17 14 14 15 13 13 15 1 1 1 13 13 19 17 17 17 23 23 24 14 14 14 27 27 28 18 18 18 31 31 33 30 30 30 32 32 41 30 30 30 34 34 35 30 30 30 38 38 39 31 31 31 42 42 43 31 31 31 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 17 18 18 16 26 26 17 20 20 15 21 21 15 22 22 13 19 30 19 30 30 23 24 25 24 25 25 27 28 29 28 29 29 31 33 37 33 37 37 32 41 45 41 45 45 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 118.9213 120.7376 120.341 119.1165 119.0951 121.7877 118.9308 120.7945 120.2746 120.1757 119.8228 120.0015 119.9892 120.0047 120.0061 120.1953 119.8041 120.0006 104.9948 132.2957 122.6611 110.573 126.5518 122.7797 106.7775 130.7981 122.4234 107.0038 122.1503 130.8419 110.6506 125.6076 123.731 97.8145 96.5111 112.5037 108.1673 125.3887 111.9086 110.4476 108.2554 110.3392 109.3333 108.8908 109.5581 109.2076 108.6346 110.854 108.6558 109.9557 109.4898 109.6513 107.4814 117.0872 108.7373 107.7393 105.8534 105.0403 114.7416 114.4493 106.4335 106.6397 108.842 112.6044 110.4637 110.8631 106.8713 108.1854 107.6423 111.2392 113.4413 110.0895 108.0519 107.2143 106.5089 112.3662 110.3214 111.393 107.3847 107.4425 107.7226 111.54 110.507 112.838 106.7987 107.6093 107.2593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 3 3 1 1 18 18 28 28 -1 -2 178.3202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.0923 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 2 4 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 17 17 18 18 14 14 18 18 14 14 14 17 17 17 13 13 26 26 13 13 13 16 16 16 17 17 20 20 16 16 20 20 13 13 13 15 15 15 1 1 1 13 13 13 19 19 19 18 18 18 33 33 33 37 37 37 18 18 18 31 31 31 37 37 37 18 18 18 31 31 31 33 33 33 30 30 30 32 32 32 45 45 45 30 30 30 32 32 32 41 41 41 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 18 18 18 18 18 18 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 14 14 14 14 17 17 17 17 18 18 18 18 18 18 16 16 16 16 26 26 26 26 26 26 16 16 16 16 17 17 17 17 22 22 22 22 22 22 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 13 19 30 13 19 30 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 16 26 16 26 15 22 15 22 1 19 30 1 19 30 15 21 15 21 27 28 29 27 28 29 14 21 14 21 13 22 13 22 23 24 25 23 24 25 31 33 37 31 33 37 31 33 37 32 41 45 32 41 45 32 41 45 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 145.8615 -103.9344 13.1311 -31.7234 78.4807 -164.4538 -179.7556 -0.0621 0.3378 -179.9687 0.0339 -179.9102 179.9409 -0.0032 179.7634 -0.347 0.0698 179.9594 -0.0494 179.8936 -179.9396 0.0034 0.0231 179.9758 -179.9198 0.0329 -0.0152 179.9288 -179.968 -0.0239 0.1959 -176.3077 177.6369 1.1334 -0.1664 178.6701 -177.9182 0.9183 -68.8793 -168.4056 55.9668 108.1843 8.658 -126.9696 -0.1544 -179.5039 176.505 -2.8445 27.3948 145.7514 -93.9015 -148.7112 -30.3545 89.9926 0.0463 179.3183 -179.5926 -0.3206 0.0762 -178.7864 179.7523 0.8897 57.8892 177.5613 -62.5566 -123.4199 -3.7479 116.1343 -178.2298 -60.1905 58.6756 63.4224 -178.5383 -59.6722 -70.8375 47.2018 166.0679 -175.3929 68.0959 -58.7847 67.3519 -49.1593 -176.0399 -46.9395 -163.4507 69.6687 -47.4093 71.9914 -168.7727 71.2201 -169.3792 -50.1434 -173.2623 -53.8617 65.3742 -52.4996 69.566 -171.2002 -176.5687 -54.5031 64.7307 67.2352 -170.6993 -51.4654 60.6877 -179.5157 -59.9307 -55.0225 64.7741 -175.6408 -169.6114 -49.8148 69.7703 77.5896 -163.7664 -43.6847 -166.7267 -48.0827 71.9989 -52.272 66.3719 -173.5464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02239 0.00007 0.00142 0.00181 0.00232 0.00269 0.00342 0.00450 0.00537 0.00580 0.00698 0.00842 0.00942 0.01199 0.01343 0.01404 0.01557 0.01715 0.01877 0.01931 0.02168 0.02243 0.02318 0.02392 0.02577 0.02732 0.02984 0.03048 0.03181 0.03413 0.04011 0.04221 0.04248 0.04415 0.04437 0.04496 0.04561 0.04585 0.04612 0.04646 0.04754 0.04830 0.04908 0.05278 0.05595 0.05928 0.05966 0.05999 0.06073 0.06265 0.06673 0.07350 0.10302 0.10667 0.10868 0.11145 0.11350 0.11489 0.11602 0.11748 0.12023 0.12131 0.12150 0.12314 0.12518 0.13372 0.13449 0.13537 0.13891 0.14085 0.14389 0.14754 0.15198 0.15227 0.15624 0.16334 0.17158 0.17269 0.17875 0.18017 0.18268 0.18804 0.18921 0.19051 0.19431 0.19796 0.20751 0.21344 0.22267 0.23257 0.23869 0.25873 0.28123 0.28528 0.28540 0.29356 0.30306 0.30847 0.31804 0.33115 0.33298 0.33487 0.33925 0.34090 0.34230 0.34255 0.34299 0.34437 0.34537 0.34673 0.34753 0.34816 0.35026 0.35228 0.35268 0.35481 0.35679 0.35786 0.35860 0.35895 0.35958 0.36142 0.36177 0.36428 0.38292 0.38317 0.38518 0.40357 0.42420 0.42837 0.44479 0.45157 0.48499 0.48955 0.49257 0.52565 0.58979 0.62438 R1 R2 D44 D41 D75 1 0.80206 -0.51977 0.09081 0.08192 0.08063 D76 D77 R16 A35 A38 Angle between quadratic step and forces= 84.84 degrees. 1 2 0.00083836 0.00000054 0.00000033 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4.61734 4.83005 2.62318 2.64216 2.06644 2.62343 2.64257 2.06668 2.63702 2.06622 2.63730 2.06442 2.06606 2.56386 2.56921 3.01191 2.60216 2.74095 2.56040 2.60116 2.05152 2.05150 2.74458 2.29028 3.08114 2.07268 2.07209 2.07339 2.06928 2.07307 2.07509 2.97040 2.91297 2.90596 2.09307 2.89429 2.89878 2.07737 2.07886 2.08820 2.08091 2.07517 2.08622 2.07540 2.08148 2.08143 2.08264 2.08084 2.07849 2.07557 2.10727 2.10035 2.07897 2.07860 2.12560 2.07573 2.10826 2.09919 2.09746 2.09130 2.09442 2.09421 2.09448 2.09450 2.09780 2.09098 2.09441 1.83250 2.30900 2.14084 1.92986 2.20875 2.14291 1.86362 2.28286 2.13669 1.86757 2.13193 2.28362 1.93122 2.19227 2.15951 1.70718 1.68444 1.96356 1.88788 2.18845 1.95317 1.92767 1.88941 1.92578 1.90823 1.90050 1.91215 1.90603 1.89603 1.93477 1.89640 1.91909 1.91096 1.91378 1.87590 2.04356 1.89782 1.88041 1.84749 1.83330 2.00262 1.99752 1.85762 1.86121 1.89965 1.96532 1.92795 1.93493 1.86526 1.88819 1.87871 1.94149 1.97992 1.92142 1.88586 1.87124 1.85893 1.96116 1.92547 1.94417 1.87422 1.87523 1.88011 1.94674 1.92871 1.96940 1.86399 1.87814 1.87203 3.11227 3.26538 2.54576 -1.81400 0.22918 -0.55368 1.36975 -2.87026 -3.13733 -0.00108 0.00590 -3.14105 0.00059 -3.14003 3.14056 -0.00006 3.13746 -0.00606 0.00122 3.14088 -0.00086 3.13973 -3.14054 0.00006 0.00040 3.14117 -3.14019 0.00057 -0.00027 3.14035 -3.14103 -0.00042 0.00342 -3.07715 3.10035 0.01978 -0.00290 3.11838 -3.10526 0.01603 -1.20217 -2.93923 0.97681 1.88817 0.15111 -2.21604 -0.00269 -3.13293 3.08059 -0.04965 0.47813 2.54384 -1.63889 -2.59550 -0.52979 1.57067 0.00081 3.12969 -3.13448 -0.00560 0.00133 -3.12041 3.13727 0.01553 1.01036 3.09903 -1.09182 -2.15408 -0.06541 2.02693 -3.11070 -1.05052 1.02408 1.10693 -3.11608 -1.04148 -1.23635 0.82383 2.89843 -3.06118 1.18850 -1.02599 1.17551 -0.85799 -3.07248 -0.81925 -2.85275 1.21595 -0.82745 1.25649 -2.94564 1.24302 -2.95623 -0.87517 -3.02400 -0.94006 1.14100 -0.91629 1.21416 -2.98801 -3.08171 -0.95126 1.12976 1.17347 -2.97926 -0.89824 1.05920 -3.13314 -1.04599 -0.96032 1.13052 -3.06551 -2.96028 -0.86943 1.21772 1.35419 -2.85826 -0.76244 -2.90993 -0.83920 1.25662 -0.91232 1.15841 -3.02896 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0506,-.1183,-.3872;4.1431,-1.2195,.2619;3.4791,-.0631,-.1237;4.1567,1.1258,-.3577;5.5459,1.1548,-.201;6.2324,.003,.1856;5.5322,-1.182,.4164;3.5922,-2.147,.4412;3.6172,2.0272,-.6615;6.0945,2.0829,-.3831;7.3178,.0287,.3068;6.07,-2.0848,.7182;-1.8736,1.0877,.0318;-1.7293,1.7373,1.2142;-2.6013,3.2079,-.1643;-2.1729,3.0367,1.1097;-2.4113,2.0083,-.812;-1.4907,-.3872,-.4354;-1.6003,-.4421,-1.6411;-3.0176,4.0784,-.6617;-2.1362,3.7286,1.9454;-2.7255,1.7895,-2.2129;-3.4267,.9532,-2.3223;-3.1854,2.7029,-2.6085;-1.8124,1.5637,-2.7778;-1.1255,1.2084,2.4223;-.3894,.444,2.1523;-.6091,2.0246,2.9424;-1.8884,.777,3.0839;-1.9863,-1.764,.2838;-3.5499,-1.8833,.1765;-3.8095,-2.7903,.7568;-1.3464,-2.941,-.4786;-1.4534,-2.8464,-1.5686;-.2682,-2.9956,-.2672;-1.7972,-3.9015,-.1699;-1.6016,-1.9608,1.7597;-.519,-1.8278,1.9109;-2.1267,-1.2798,2.4425;-1.8533,-2.9857,2.0837;-4.0796,-2.1105,-1.2425;-3.7,-3.0406,-1.6863;-5.1792,-2.1742,-1.2348;-3.7963,-1.2846,-1.9141;-4.3206,-.7194,.8125;-4.3111,.1733,.1663;-5.3768,-.9923,.9626;-3.9171,-.4251,1.7925; 0.4056838 0.1366320 0.1190014 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 456 456 456 456 456 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1095.34471429026 -1095.34471429 1 0.7853 9.015260662645e+02 -6.368395544954e+03 2.424992353135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423518 LenY= 1572208686 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. 0.7853 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. Defaulting to unpruned grid for atomic number 53. 14585 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 3.67D+02 9.36D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 2.84D+01 9.57D-01. 144 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 1.29D+00 1.63D-01. 144 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 2.36D-02 2.45D-02. 144 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 2.83D-04 1.58D-03. 144 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 2.38D-06 1.45D-04. 143 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 1.97D-08 1.09D-05. 69 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 1.56D-10 1.08D-06. 15 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 1.08D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 6.13D-14 1.00D-09 XBig12= 9.01D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1094 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.520 -14.748 244.009 10.354 -5.967 185.409 340.913 -12.187 276.576 13.053 -9.782 227.853 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 I C C C C C C H H H H H C N C C N B H H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 14 13 13 14 11 1 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00045 -0.00695 0.47447 -0.00339 0.03306 -0.00747 0.03126 0.00491 0.00513 0.00124 0.00058 0.00119 -0.01267 0.01622 -0.00007 -0.00073 0.02474 0.05982 -0.00267 -0.00005 -0.00017 -0.00069 0.00029 0.00013 0.00097 -0.00221 0.00027 0.00039 0.00103 -0.01265 0.01928 0.00035 0.00186 -0.00006 -0.00006 -0.00009 0.00348 -0.00010 -0.00008 -0.00008 0.00135 0.00001 -0.00003 -0.00004 0.00096 0.00004 -0.00008 -0.00001 0.40591 -7.81567 533.39176 -3.80569 37.16294 -8.39937 35.14212 21.95744 22.90968 5.52109 2.59341 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-0.0393 0.0154 0.024 -5.277 2.063 3.214 -1.883 0.736 1.147 -1.76 0.688 1.072 6 C 13 0.0924 0.9658 -0.2422 -0.0924 0.2505 0.9637 0.9914 -0.0667 0.1124 -0.0243 0.0054 0.0189 -3.257 0.725 2.532 -1.162 0.259 0.904 -1.087 0.242 0.845 7 C 13 0.023 0.2983 0.9542 0.9536 0.28 -0.1105 -0.3001 0.9125 -0.2781 -0.0073 -0.0058 0.0131 -3.883 -3.119 7.002 -1.386 -1.113 2.499 -1.295 -1.04 2.336 8 H 1 0.0641 0.2014 0.9774 0.9558 -0.2939 -0.0021 0.2869 0.9344 -0.2113 -0.0073 -0.0061 0.0134 -3.89 -3.235 7.125 -1.388 -1.154 2.543 -1.298 -1.079 2.377 9 H 1 0.7129 -0.5991 0.3646 -0.196 0.3291 0.9237 0.6734 0.73 -0.1172 -0.0031 -0.003 0.0061 -1.656 -1.61 3.266 -0.591 -0.574 1.165 -0.552 -0.537 1.089 10 H 1 -0.1343 0.2533 0.958 0.9909 0.0405 0.1282 -0.0063 0.9665 -0.2564 -0.0017 4.0E-4 0.0012 -0.898 0.232 0.667 -0.32 0.083 0.238 -0.3 0.077 0.222 11 H 1 0.7304 0.6822 -0.0328 -0.1548 0.2122 0.9649 -0.6653 0.6997 -0.2606 -0.0031 -0.0029 0.006 -1.636 -1.572 3.208 -0.584 -0.561 1.145 -0.546 -0.524 1.07 12 H 1 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AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0843,-.1116,-.3655;4.2093,-1.1147,.2873;3.5109,.0171,-.1107;4.1531,1.2219,-.362;5.5414,1.2931,-.2103;6.2621,.1666,.1886;5.5972,-1.035,.4368;3.686,-2.0553,.4802;3.5869,2.1035,-.6755;6.0623,2.2343,-.406;7.3466,.2252,.3059;6.1617,-1.918,.7482;-1.8723,1.0146,.0479;-1.7434,1.6832,1.2214;-2.6616,3.1102,-.1727;-2.2248,2.9677,1.1019;-2.4389,1.9084,-.8057;-1.4483,-.4545,-.4018;-1.5598,-.5279,-1.6064;-3.1045,3.9619,-.6797;-2.2056,3.6711,1.9287;-2.7508,1.6627,-2.2027;-3.4278,.8052,-2.2992;-3.2381,2.5574,-2.6083;-1.8332,1.4562,-2.7677;-1.121,1.1874,2.4342;-.3639,.4412,2.1714;-.627,2.0248,2.9422;-1.8691,.7426,3.1037;-1.9017,-1.8357,.3365;-3.4616,-2.0015,.2358;-3.6931,-2.9081,.8284;-1.2303,-3.0034,-.4131;-1.3432,-2.9259,-1.5039;-.1504,-3.024,-.2046;-1.6522,-3.9725,-.0908;-1.5072,-2.0024,1.8134;-.4284,-1.8363,1.9593;-2.0498,-1.3282,2.4893;-1.7281,-3.0299,2.1513;-3.9886,-2.262,-1.1785;-3.5836,-3.1864,-1.6117;-5.0858,-2.3574,-1.1663;-3.7313,-1.437,-1.8614;-4.2637,-.8523,.8595;-4.2819,.032,.2021;-5.3111,-1.1537,1.0166;-3.866,-.534,1.8344; Gaussian 16 27-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 138 C1[X(C17H27BIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9107699999998 AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0843,-.1116,-.3655;4.2093,-1.1147,.2873;3.5109,.0171,-.1107;4.1531,1.2219,-.362;5.5414,1.2931,-.2103;6.2621,.1666,.1886;5.5972,-1.035,.4368;3.686,-2.0553,.4802;3.5869,2.1035,-.6755;6.0623,2.2343,-.406;7.3466,.2252,.3059;6.1617,-1.918,.7482;-1.8723,1.0146,.0479;-1.7434,1.6832,1.2214;-2.6616,3.1102,-.1727;-2.2248,2.9677,1.1019;-2.4389,1.9084,-.8057;-1.4483,-.4545,-.4018;-1.5598,-.5279,-1.6064;-3.1045,3.9619,-.6797;-2.2056,3.6711,1.9287;-2.7508,1.6627,-2.2027;-3.4278,.8052,-2.2992;-3.2381,2.5574,-2.6083;-1.8332,1.4562,-2.7677;-1.121,1.1874,2.4342;-.3639,.4412,2.1714;-.627,2.0248,2.9422;-1.8691,.7426,3.1037;-1.9017,-1.8357,.3365;-3.4616,-2.0015,.2358;-3.6931,-2.9081,.8284;-1.2303,-3.0034,-.4131;-1.3432,-2.9259,-1.5039;-.1504,-3.024,-.2046;-1.6522,-3.9725,-.0908;-1.5072,-2.0024,1.8134;-.4284,-1.8363,1.9593;-2.0498,-1.3282,2.4893;-1.7281,-3.0299,2.1513;-3.9886,-2.262,-1.1785;-3.5836,-3.1864,-1.6117;-5.0858,-2.3574,-1.1663;-3.7313,-1.437,-1.8614;-4.2637,-.8523,.8596;-4.2819,.032,.2021;-5.3111,-1.1537,1.0166;-3.866,-.534,1.8344; chk=66_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 127 12 12 12 12 12 12 1 1 1 1 1 12 14 12 12 14 11 1 1 1 12 1 1 1 12 1 1 1 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 5 0 0 0 0 0 0 1 1 1 1 1 0 2 0 0 2 3 1 1 1 0 1 1 1 0 1 1 1 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "66_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1184 A 1048 A 1048 1588 1184 87 86 1946.5787263898 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 -0.0463151256 0.000000 3.346312 0.000000 2.443393 1.388126 0.000000 3.346084 2.425782 1.388257 0.000000 4.675850 2.796306 2.400207 1.398390 0.000000 5.214789 2.421852 2.771406 2.421679 1.395453 0.000000 4.675720 1.398170 2.399787 2.795931 2.416991 1.395600 0.000000 3.355837 1.093513 2.162017 3.415770 3.889816 3.414380 2.166864 0.000000 3.356467 3.416256 2.162841 1.093641 2.166462 3.413918 3.889570 4.317468 0.000000 5.503265 3.889702 3.393046 2.161436 1.093396 2.160708 3.408093 4.983211 2.493513 0.000000 6.307235 3.411531 3.863853 3.411446 2.159954 1.092447 2.160101 4.316393 4.315871 2.488477 0.000000 5.503051 2.160968 3.392467 3.889243 3.407985 2.160760 1.093312 2.493974 4.982881 4.310858 2.488590 0.000000 3.190764 6.448048 5.477228 6.042944 7.423495 8.179705 7.755370 6.364438 5.613540 8.040676 9.256297 8.581189 0.000000 3.706125 6.643403 5.670850 6.122804 7.434422 8.213038 7.866892 6.633513 5.673316 7.992584 9.251604 8.699606 1.356738 0.000000 4.944639 8.079030 6.904507 7.074070 8.402027 9.403615 9.260796 8.209791 6.349034 8.770941 10.426777 10.197187 2.250129 2.196156 0.000000 4.752447 7.663334 6.563186 6.772614 8.052350 8.983696 8.811766 7.781659 6.138499 8.455039 9.988325 9.712301 2.247191 1.377002 1.354906 0.000000 4.084999 7.384577 6.281791 6.642518 8.026158 8.929143 8.647888 7.407993 6.030347 8.516868 9.991270 9.540791 1.359570 2.154917 1.376474 2.192517 0.000000 2.555950 5.737515 4.990120 5.847058 7.207443 7.757862 7.118912 5.449896 5.654307 7.977414 8.849507 7.834340 1.593836 2.700274 3.772487 3.817819 2.593759 0.000000 2.950301 6.100218 5.314741 6.103119 7.462756 8.055198 7.460148 5.848488 5.854834 8.195573 9.140487 8.191353 2.283361 3.594309 4.062684 4.471771 2.710989 1.211965 0.000000 5.851320 8.955294 7.723271 7.764065 9.060603 10.143467 10.096237 9.146671 6.944600 9.332172 11.142676 11.066801 3.276266 3.264882 1.085620 2.221827 2.162333 4.724873 4.837652 0.000000 5.513212 8.169959 7.084477 7.188784 8.381321 9.327935 9.233438 8.342666 6.541520 8.710543 10.283594 10.131312 3.271873 2.160014 2.222200 1.085608 3.261634 4.798428 5.526771 2.774209 0.000000 4.607791 7.896635 6.803976 7.158681 8.536255 9.443976 9.161513 7.902761 6.533964 9.012539 10.503212 10.048010 2.501429 3.569345 2.494853 3.591748 1.452370 3.069618 2.563795 2.780416 4.625932 0.000000 4.993864 8.288595 7.318243 7.835612 9.222191 10.024501 9.608427 8.155553 7.316249 9.782064 11.100047 10.424069 2.823493 4.000341 3.228313 4.206119 2.103664 3.017501 2.397204 3.562549 5.251832 1.096816 0.000000 5.553095 8.793845 7.631550 7.839602 9.188532 10.187814 10.011972 8.874567 7.107872 9.563061 11.223529 10.938530 3.361693 4.203034 2.563286 3.868000 2.075917 4.140465 3.652326 2.389578 4.784441 1.096505 1.789313 0.000000 4.091529 7.242518 6.139271 6.455892 7.807206 8.714152 8.466721 7.303465 5.845819 8.277824 9.758668 9.362993 2.850314 3.996612 3.186902 4.172810 2.102606 3.065379 2.315208 3.500605 5.205809 1.097191 1.784961 1.792105 0.000000 3.793277 6.190393 5.413079 5.969623 7.168880 7.784268 7.352758 6.118868 5.716069 7.795080 8.783894 8.094733 2.507684 1.450449 3.586935 2.482463 3.571156 3.293244 4.411427 4.618221 2.756902 4.937897 5.279358 5.637859 5.257275 0.000000 2.973034 5.185080 4.516948 5.237514 6.424299 6.921770 6.381454 5.049219 5.145575 7.152282 7.935972 7.083475 2.667116 2.085166 4.230589 3.315113 3.914264 2.932511 4.079359 5.294799 3.725976 5.130568 5.431962 5.965337 5.252077 1.095016 0.000000 4.293416 6.347754 5.520281 5.866110 6.965811 7.648115 7.374237 6.427288 5.554274 7.483366 8.588750 8.151413 3.308818 2.079453 3.875605 2.613163 4.164524 4.243070 5.298674 4.796722 2.495913 5.577814 6.066629 6.157105 5.863561 1.097023 1.780741 0.000000 4.635500 6.951898 6.309065 6.964796 8.136465 8.657134 8.125150 6.750593 6.775122 8.800638 9.644981 8.781906 3.067926 2.107983 4.119278 3.014128 4.119145 3.728119 4.888266 5.119035 3.173340 5.457364 5.623611 6.147798 5.914784 1.098092 1.796003 1.792510 0.000000 3.518722 6.153599 5.738448 6.818970 8.092523 8.407072 7.542174 5.593868 6.831259 8.974534 9.475253 8.074363 2.865078 3.631929 5.029803 4.874804 3.951138 1.630471 2.366844 6.007630 5.740435 4.405432 4.031145 5.455009 4.525214 3.761527 3.303987 4.828926 3.782425 0.000000 4.959625 7.722131 7.267098 8.290448 9.597259 9.962549 9.112364 7.151949 8.207426 10.443100 11.035420 9.637291 3.414365 4.183334 5.189988 5.193563 4.173439 2.617818 3.030153 6.043798 6.051560 4.458511 3.782174 5.377948 4.860912 4.525458 4.394172 5.618762 4.276797 1.571867 0.000000 5.662966 8.121411 7.831807 8.946393 10.198326 10.438833 9.485308 7.436390 8.965272 11.096697 11.487682 9.904774 4.394581 5.003580 6.187583 6.062724 5.238512 3.545825 4.018045 7.058186 6.834419 5.564956 4.862213 6.472251 5.953060 5.095798 4.909689 6.180856 4.672453 2.145025 1.107605 0.000000 3.704286 5.800603 5.629742 6.843779 8.022290 8.157622 7.156183 5.085945 7.025251 8.978618 9.192640 7.560995 4.095027 4.989885 6.283515 6.240105 5.073499 2.558237 2.767745 7.217939 7.140311 5.223733 4.784519 6.306520 5.078935 5.067718 4.392703 6.074946 5.177749 1.541476 2.530532 2.759719 0.000000 3.886932 6.108879 5.845003 6.979786 8.177440 8.382582 7.450463 5.476012 7.091253 9.092503 9.418972 7.900048 4.267967 5.369424 6.320176 6.504013 5.005811 2.708022 2.409908 7.156993 7.486392 4.850277 4.347320 5.905631 4.586943 5.698807 5.079760 6.692499 5.913081 2.210712 2.892874 3.310930 1.099296 0.000000 3.167372 4.784787 4.760491 6.047571 7.143809 7.173165 6.115672 4.015593 6.362403 8.141739 8.186765 6.478689 4.397698 5.170012 6.628455 6.473916 5.470612 2.885508 3.190962 7.599709 7.321168 5.720210 5.458215 6.816467 5.429021 5.063727 4.207007 5.968252 5.299691 2.184503 3.493385 3.692107 1.100086 1.766518 0.000000 4.740256 6.532038 6.524975 7.794729 8.915672 8.935692 7.839681 5.700733 8.044098 9.906445 9.937686 8.122966 4.993890 5.806603 7.154718 7.065208 5.976166 3.537600 3.764396 8.087648 7.925194 6.117434 5.554821 7.175796 6.055532 5.769044 5.124251 6.798347 5.699485 2.193284 2.695415 2.478515 1.105027 1.785432 1.779921 0.000000 3.877894 5.982884 5.741248 6.867867 8.039790 8.228346 7.300842 5.361821 7.000150 8.953909 9.253355 7.742966 3.514662 3.740299 5.605008 5.071855 4.798134 2.703061 3.724474 6.658826 5.717513 5.577572 5.337115 6.583272 5.749343 3.272529 2.721485 4.274054 3.054712 1.537769 2.511665 2.562966 2.456822 3.447292 2.637564 2.743720 0.000000 3.266079 4.982438 4.820635 5.977599 7.080900 7.204838 6.266392 4.377687 6.211802 8.018354 8.211881 6.700998 3.723721 3.828874 5.830987 5.200076 5.070491 2.919639 3.963071 6.909748 5.787117 5.912636 5.840245 6.932667 5.929478 3.138153 2.288268 3.989189 3.167990 2.191846 3.492526 3.617444 2.762888 3.743988 2.484020 3.203717 1.101172 0.000000 4.410444 6.638551 6.284221 7.287585 8.472614 8.752970 7.923035 6.120813 7.318737 9.320951 9.771021 8.414756 3.388299 3.281703 5.211482 4.517780 4.635041 3.079516 4.201783 6.256181 5.033025 5.608224 5.420303 6.518851 5.952805 2.682114 2.464511 3.670428 2.167569 2.216793 2.743110 2.820496 3.449925 4.358587 3.706836 3.715798 1.098134 1.779862 0.000000 4.770761 6.511207 6.469070 7.680116 8.781346 8.826867 7.783263 5.749389 7.911502 9.743869 9.815956 8.090426 4.561070 4.803973 6.631233 6.108997 5.799631 3.637213 4.517563 7.667743 6.721701 6.482624 6.115851 7.493449 6.658301 4.270183 3.729639 5.233401 3.893470 2.179393 2.780555 2.371891 2.612425 3.676839 2.835393 2.433305 1.103978 1.775076 1.764556 0.000000 5.569460 8.406541 7.910571 8.893362 10.217495 10.622767 9.798008 7.854484 8.757734 11.037840 11.699428 10.337264 4.088847 5.134654 5.624299 5.971717 4.464575 3.212986 3.014817 6.306109 6.930713 4.240849 3.313335 5.082719 4.582185 5.759520 5.627359 6.830581 5.644205 2.613755 1.531593 2.128943 2.956952 2.746803 4.032513 3.093123 3.895633 4.764612 4.252452 4.097129 0.000000 5.726786 8.284158 7.927642 8.991772 10.261371 10.555621 9.649398 7.648678 8.959619 11.130185 11.609740 10.106884 4.830215 5.926660 6.524373 6.861724 5.283597 3.672395 3.341136 7.224651 7.839499 4.955478 4.053343 5.839795 5.094490 6.446924 6.151221 7.525672 6.372720 2.906585 2.198199 2.458365 2.647273 2.258117 3.713959 2.580958 4.176647 4.952753 4.756409 4.198457 1.098253 0.000000 6.614772 9.489825 8.980933 9.940688 11.277374 11.703925 10.883247 8.930127 9.765067 12.080702 12.782946 11.417791 4.813679 5.761897 6.062899 6.456616 5.033220 4.175791 3.996720 6.640496 7.363248 4.763240 3.746307 5.445087 5.261949 6.422491 6.424094 7.480968 6.179845 3.559357 2.175031 2.494348 3.981174 3.800636 5.072303 3.943961 4.670255 5.633145 4.862107 4.767860 1.101469 1.772646 0.000000 5.213878 8.232522 7.591436 8.454764 9.806323 10.326793 9.615832 7.802696 8.215694 10.559940 11.409716 10.242758 3.620999 4.815703 4.967170 5.518388 3.738489 2.882354 2.367922 5.562103 6.541004 3.268990 2.304608 4.093420 3.577006 5.670329 5.579485 6.685458 5.733317 2.887399 2.188525 3.066065 3.287298 2.836915 4.252912 3.726467 4.332502 5.066197 4.665595 4.759378 1.101445 1.773283 1.779055 0.000000 5.536273 8.496356 7.883055 8.754302 10.093967 10.596254 9.871624 8.049152 8.527876 10.851531 11.673374 10.480352 3.140523 3.593281 4.396989 4.336923 3.704633 3.110581 3.673845 5.185530 5.083315 4.241703 3.663831 4.970325 4.939001 4.064010 4.313065 5.083420 3.648875 2.611464 1.533967 2.133750 3.930458 4.291276 4.771627 4.178331 3.135465 4.109402 2.789982 3.583252 2.493263 3.466600 2.654271 2.833486 0.000000 5.398032 8.568693 7.799146 8.537212 9.912548 10.544855 9.939301 8.241443 8.184065 10.593541 11.630610 10.638145 2.606801 3.195262 3.498730 3.696001 2.816572 2.937781 3.315682 4.196206 4.531614 3.284324 2.753824 3.919892 4.104168 4.038364 4.404149 4.983813 3.840107 3.028483 2.192948 3.063194 4.347903 4.505029 5.155023 4.799651 3.799263 4.629015 3.473309 4.438067 2.693345 3.759647 2.868410 2.592035 1.102084 0.000000 6.625462 9.548345 8.970495 9.854717 11.192372 11.677622 10.924289 9.058032 9.625280 11.952268 12.752422 11.501366 4.179117 4.562709 5.158948 5.149667 4.576734 4.173937 4.619928 5.823750 5.809881 4.985148 4.287017 5.586567 5.764413 5.004667 5.324632 5.979286 4.449645 3.542809 2.179222 2.393985 4.703009 5.023721 5.623385 4.749629 3.978064 5.019466 3.582644 4.200611 2.792055 3.744826 2.502905 3.295227 1.101133 1.768766 0.000000 5.433559 8.242679 7.648998 8.497911 9.798961 10.284859 9.578972 7.821860 8.294680 10.547765 11.341820 10.180936 3.092673 3.130059 4.331164 3.936056 3.869354 3.294272 4.142175 5.207089 4.522043 4.729468 4.367134 5.448739 5.410432 3.295150 3.650954 4.273925 2.688636 2.792283 2.207375 2.584233 4.253990 4.819747 4.915686 4.520000 2.778680 3.678167 2.087690 3.301623 3.475366 4.357768 3.717070 3.806849 1.099890 1.777011 1.772266 0.000000 C17H27BIN2(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 0 369.9107699999998 AuxInfo=1/0/N:41,45,33,37,22,26,6,5,7,4,2,15,16,31,3,13,30,18,1,17,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.4,19.2/rA:48nI2C3C3C3C3C3C3HHHHHC3NC3C3NB4HHHCHHHCHHHCCHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;s13;;s14s15;s13s15;s1s13;s18;s15;s16;s17;s22;s22;s22;s14;s26;s26;s26;s18;s30;s31;s30;s33;s33;s33;s30;s37;s37;s37;s31;s41;s41;s41;s31;s45;s45;s45;/rC:1.0506,-.1183,-.3872;4.1431,-1.2195,.2619;3.4791,-.0631,-.1237;4.1567,1.1258,-.3577;5.5459,1.1548,-.201;6.2324,.003,.1856;5.5322,-1.182,.4164;3.5922,-2.147,.4412;3.6172,2.0272,-.6615;6.0945,2.0829,-.3831;7.3178,.0287,.3068;6.07,-2.0848,.7182;-1.8736,1.0877,.0318;-1.7293,1.7373,1.2142;-2.6013,3.2079,-.1643;-2.1729,3.0367,1.1097;-2.4113,2.0083,-.812;-1.4907,-.3872,-.4354;-1.6003,-.4421,-1.6411;-3.0176,4.0784,-.6617;-2.1362,3.7286,1.9454;-2.7255,1.7895,-2.2129;-3.4267,.9532,-2.3223;-3.1854,2.7029,-2.6085;-1.8124,1.5637,-2.7778;-1.1255,1.2084,2.4223;-.3894,.444,2.1523;-.6091,2.0246,2.9424;-1.8884,.777,3.0839;-1.9863,-1.764,.2838;-3.5499,-1.8833,.1765;-3.8095,-2.7903,.7568;-1.3464,-2.941,-.4786;-1.4534,-2.8464,-1.5686;-.2682,-2.9956,-.2672;-1.7972,-3.9015,-.1699;-1.6016,-1.9608,1.7597;-.519,-1.8278,1.9109;-2.1267,-1.2798,2.4425;-1.8533,-2.9857,2.0837;-4.0796,-2.1105,-1.2425;-3.7,-3.0406,-1.6863;-5.1792,-2.1742,-1.2348;-3.7963,-1.2846,-1.9141;-4.3206,-.7194,.8125;-4.3111,.1733,.1663;-5.3768,-.9923,.9626;-3.9171,-.4251,1.7925; 0.4056838 0.1366320 0.1190014 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1151 1151 1151 1151 1151 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1095.79821849282 -1095.89722335742 -0.099004864600 -1096.20383452016 -0.306611162745 -1096.20450131663 -0.000666796469 -1096.20456828326 -0.000066966626 -1096.20457679350 -0.000008510247 -1096.20457733582 -0.000000542319 -1096.20457744147 -0.000000105648 -1096.20457747240 -0.000000030926 -1096.20457748696 -0.000000014561 -1096.20457749616 -0.000000009197 -1096.20457750057 -0.000000004416 -1096.20457750310 -0.000000002525 -1096.20457750355 -0.000000000457 -1096.20457750371 -0.000000000153 -1096.20457750374 -0.000000000030 -1096.20457750374 -0.000000000000 -1096.20457750374 -0.000000000004 -1096.20457750373 0.000000000012 -1096.20457750 19 0.7859 9.071608458695e+02 -6.375703178815e+03 2.425805344178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570034772 LenY= 1568631732 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. 0.7859 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 I C C C C C C H H H H H C N C C N B H H H C H H H C H H H C C H C H H H C H H H C H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 14 13 13 14 11 1 1 1 13 1 1 1 13 1 1 1 13 13 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00152 -0.00111 0.33630 0.00192 0.02480 -0.00314 0.02324 0.00479 0.00501 0.00157 0.00056 0.00152 -0.00753 0.00733 -0.00072 -0.00130 0.01526 0.02576 -0.00271 -0.00005 -0.00019 -0.00025 0.00029 0.00013 0.00096 -0.00150 0.00025 0.00041 0.00107 -0.00846 0.01525 0.00041 0.00118 -0.00008 -0.00009 -0.00011 0.00243 -0.00010 -0.00008 -0.00008 0.00094 0.00001 -0.00004 -0.00004 0.00068 0.00004 -0.00009 -0.00001 1.37056 -1.24266 378.06003 2.15629 27.88159 -3.53185 26.12204 21.40905 22.39547 7.00002 2.50571 6.79463 -8.47011 2.36684 -0.80993 -1.46676 4.93000 36.94411 -12.10226 -0.22045 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2024-09-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1096.2045775 S2=0.785906 S2-1=0. 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