Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 29-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 93 94 447 (5D, 7F) def2SVP 120 120 C1[X(C21H17BIN2)] C1[X(C21H17BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) IOP(1/4=8) freq SCF=(XQC) gfprint gfinput 417.95356999999984 0 2 AuxInfo=1/0/N:30,29,31,9,12,5,7,28,32,6,8,39,41,19,20,33,3,4,1,2,18,17,27,25,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNHNHI2C3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;s17;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s1s5;s39;s2s7;s41;/rC:-.2615,-.8239,2.3861;-.6246,1.5824,1.8822;-.0963,-.036,3.5495;-.3173,1.3973,3.2514;.2044,-2.7989,3.706;.222,-.6233,4.7727;-.8408,3.9611,2.2908;-.2668,2.4817,4.1247;.3718,-2.0096,4.8457;.3274,-3.8825,3.774;.3534,-.0116,5.6692;-.5317,3.7644,3.6377;-1.0362,4.9704,1.9204;-.0261,2.3385,5.1812;.6231,-2.479,5.7997;-.4927,4.6201,4.316;-.6145,.1555,1.1782;-1.8959,-.1911,.3064;-3.3704,-1.1556,-1.0864;-4.0044,-.1232,-.4702;-3.7218,-1.8615,-1.8319;-5.0204,.2457,-.5653;-3.0751,.4484,.3734;-3.2087,1.2464,.9874;-2.0855,-1.1734,-.5881;-1.315,-1.7589,-.8987;1.2148,-.031,-.5076;2.6157,.2008,-3.5548;3.4902,-.0825,-4.6088;4.4708,-1.0646,-4.4622;4.5827,-1.7673,-3.2617;3.7132,-1.492,-2.2015;2.7471,-.5111,-2.3716;1.8479,.9715,-3.6641;3.405,.4695,-5.5487;5.1527,-1.2822,-5.2874;5.3529,-2.5345,-3.1467;3.7992,-2.0382,-1.2583;-.1106,-2.2067,2.4804;-.2198,-2.8368,1.5919;-.8841,2.8719,1.4143;-1.0962,3.0398,.353; /usr/local/CompChem/Gaussian/g16/g16 Output=29_PhI_TS.log chk=29_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) IOP(1/4=8) freq SCF=(XQC 1/4=8,5=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 1/4=8,5=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 1/4=8,5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 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 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 39 4 17 41 4 6 8 9 10 39 9 11 12 13 41 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4147 1.5946 1.3942 1.4154 1.5911 1.3961 1.4806 1.3937 1.3933 1.3964 1.0927 1.3971 1.3963 1.0931 1.3958 1.0927 1.3987 1.3974 1.093 1.0925 1.0926 1.5882 2.4946 1.343 1.342 1.3592 1.0851 1.3783 1.0851 1.3791 1.0157 1.0163 2.4603 1.3985 1.3871 1.0933 1.3955 1.0933 1.3956 1.0924 1.3985 1.0932 1.3873 1.0933 1.0947 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 39 39 39 41 41 41 17 39 39 17 41 41 4 6 6 3 8 8 10 39 39 9 11 11 13 41 41 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 24 19 26 26 33 34 34 30 35 35 31 36 36 32 37 37 33 38 38 28 32 32 5 40 40 7 42 42 107.8614 118.9521 133.185 108.0182 119.0363 132.9381 110.863 120.9154 128.2196 110.7191 120.8236 128.4543 119.7454 120.2263 120.027 119.2535 120.7609 119.9856 119.7909 120.1183 120.0861 119.2845 120.7881 119.9272 120.3759 119.8362 119.7878 120.505 119.7764 119.7182 102.5354 117.4109 107.6799 115.6853 111.7619 101.792 125.2459 129.7609 104.9387 130.8895 106.3028 122.8056 130.9342 106.1313 122.9338 111.3307 121.3164 127.3528 111.2955 121.2167 127.1384 118.665 120.4352 120.8993 120.1827 119.7966 120.0206 120.0704 119.9668 119.9627 120.2097 120.0272 119.763 118.6361 120.4513 120.9122 119.1525 118.6111 122.2361 120.2753 120.3426 119.3727 120.231 120.1534 119.595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 17 17 27 27 33 33 26 26 -1 -2 169.5173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8975 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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 41 41 4 4 4 41 41 41 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 41 41 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 2 2 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 41 41 41 41 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 41 41 41 41 12 12 12 12 18 18 18 18 18 18 33 33 33 33 33 33 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 42 7 42 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 42 2 42 7 16 7 16 23 25 23 25 23 25 28 32 28 32 28 32 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 27 28 27 28 0.5504 -179.9187 -179.0621 0.4688 -0.5129 -128.4991 117.4893 179.022 51.0358 -62.9758 -0.271 -179.1505 -179.7652 1.3554 0.0058 -179.4135 179.1397 -0.2796 0.3004 129.3695 -114.7711 -178.6653 -49.5962 66.2632 -0.0603 178.281 178.8147 -2.844 -0.3639 178.9993 -179.8517 -0.4885 -0.3276 179.7249 179.1145 -0.833 0.3848 -179.7957 -178.9216 0.8979 179.7944 -0.1011 0.2059 -179.6896 -0.0604 178.8298 -179.6478 -0.7575 -0.0115 179.8841 179.9363 -0.168 -179.3952 0.3698 -0.1842 179.5809 0.2901 -178.0605 179.4988 1.1482 -0.152 -179.9172 -179.9732 0.2616 104.6372 -72.2617 -16.7432 166.3579 -138.1209 44.9803 177.4923 3.5028 -67.859 118.1516 55.5121 -118.4773 -177.5093 2.4162 0.0238 179.9494 177.5457 -8.7788 0.1665 173.842 0.538 -179.1773 -179.9953 0.2894 -0.2932 -173.5062 179.2271 6.0141 -0.2023 179.8777 -179.946 0.1339 0.0605 -179.8158 179.8077 -0.0686 -179.8586 -0.0809 0.3953 -179.8269 -0.051 -179.934 179.825 -0.058 0.0593 -179.829 179.9422 0.054 -0.0766 -179.8311 179.8119 0.0575 179.8678 0.0889 -0.3789 179.8422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 473 A 447 A 786 473 2198.3486312293 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02633 0.00014 0.00180 0.00565 0.00592 0.00847 0.00904 0.00964 0.01102 0.01170 0.01309 0.01363 0.01517 0.01535 0.01718 0.01737 0.01815 0.01837 0.01881 0.01919 0.02050 0.02146 0.02202 0.02262 0.02324 0.02381 0.02517 0.02565 0.02582 0.02613 0.02692 0.02753 0.02896 0.02906 0.02983 0.02998 0.03015 0.03031 0.03044 0.04249 0.04560 0.05608 0.06087 0.06983 0.07222 0.09864 0.10476 0.10586 0.10850 0.10911 0.11052 0.11113 0.11198 0.11361 0.11442 0.11509 0.12149 0.12179 0.12195 0.12199 0.12257 0.12283 0.14173 0.15324 0.15990 0.17132 0.18851 0.18940 0.19071 0.19228 0.19276 0.19357 0.19454 0.19510 0.21230 0.22696 0.22934 0.24122 0.26814 0.27926 0.28410 0.28509 0.31105 0.35306 0.35609 0.35817 0.35943 0.36014 0.36117 0.36167 0.36173 0.36228 0.36232 0.36412 0.36427 0.36468 0.36637 0.36995 0.38472 0.38589 0.40188 0.42426 0.42525 0.42761 0.42837 0.43086 0.46243 0.46884 0.46991 0.47386 0.47406 0.48326 0.48494 0.48506 0.48886 0.49310 0.51907 0.52092 0.52615 0.60067 2.659573950e-13 0.00000000e+00 Linear search 1 2 0.00049788 0.00000019 0.00000011 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 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 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 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-0.00086 -0.00083 -0.00083 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 2.67325 3.01365 2.63464 2.67471 3.00698 2.63822 2.79783 2.63382 2.63286 2.63876 2.06490 2.64011 2.63868 2.06572 2.63771 2.06494 2.64325 2.64064 2.06555 2.06459 2.06470 3.00161 4.71055 2.53778 2.53581 2.56855 2.05052 2.60456 2.05046 2.60641 1.91949 1.92068 4.65164 2.64291 2.62118 2.06611 2.63717 2.06597 2.63726 2.06428 2.64278 2.06588 2.62143 2.06607 2.06873 2.06979 1.88260 2.07612 2.32444 1.88525 2.07751 2.32030 1.93491 2.11039 2.23785 1.93250 2.10885 2.24178 2.08994 2.09835 2.09488 2.08135 2.10767 2.09417 2.09074 2.09650 2.09586 2.08189 2.10810 2.09319 2.10094 2.09155 2.09069 2.10318 2.09049 2.08951 1.78946 2.04802 1.87935 2.01896 1.95245 1.77643 2.18705 2.26359 1.83152 2.28449 1.85520 2.14346 2.28531 1.85232 2.14555 1.94304 2.11739 2.22275 1.94268 2.11501 2.21938 2.07091 2.10200 2.11027 2.09757 2.09087 2.09474 2.09567 2.09378 2.09373 2.09807 2.09488 2.09024 2.07040 2.10243 2.11035 2.08024 2.06916 2.13375 2.09919 2.10041 2.08342 2.09841 2.09703 2.08738 2.95582 3.14939 0.01015 -3.13965 -3.12518 0.00820 -0.00970 -2.24240 2.05183 3.12438 0.89168 -1.09727 -0.00464 -3.12642 -3.13806 0.02335 -0.00033 -3.13170 3.12633 -0.00504 0.00595 2.25690 -2.00313 -3.11781 -0.86686 1.15629 -0.00095 3.11168 3.12125 -0.04930 -0.00643 3.12396 -3.13905 -0.00867 -0.00582 3.13664 3.12601 -0.01472 0.00681 -3.13791 -3.12257 0.01589 3.13792 -0.00177 0.00363 -3.13606 -0.00117 3.12080 -3.13544 -0.01347 -0.00013 3.13956 3.14060 -0.00289 -3.13108 0.00644 -0.00328 3.13425 0.00507 -3.10772 3.13283 0.02004 -0.00264 -3.14017 -3.14113 0.00453 1.82442 -1.26121 -0.29274 2.90482 -2.41325 0.78430 3.08822 0.05816 -1.19423 2.05890 0.96187 -2.06819 -3.09652 0.04224 0.00051 3.13927 3.09713 -0.15497 0.00280 3.03388 0.00914 -3.12727 3.14144 0.00503 -0.00503 -3.02795 3.12819 0.10528 -0.00358 3.14106 -3.14051 0.00413 0.00115 -3.13832 3.13826 -0.00121 -3.13412 -0.00156 0.01198 -3.13865 -0.00094 -3.14060 3.13853 -0.00113 0.00108 -3.13870 3.14075 0.00097 -0.00144 -3.13905 3.13835 0.00073 3.13432 0.00171 -0.01127 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002546 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.094599e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 39 4 17 41 4 6 8 9 10 39 9 11 12 13 41 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4146 1.5948 1.3942 1.4154 1.5912 1.3961 1.4805 1.3938 1.3933 1.3964 1.0927 1.3971 1.3963 1.0931 1.3958 1.0927 1.3987 1.3974 1.093 1.0925 1.0926 1.5884 2.4927 1.3429 1.3419 1.3592 1.0851 1.3783 1.0851 1.3792 1.0158 1.0164 2.4615 1.3986 1.3871 1.0933 1.3955 1.0933 1.3956 1.0924 1.3985 1.0932 1.3872 1.0933 1.0947 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 17 27 33 26 -1 169.357 -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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 41 41 4 4 4 41 41 41 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 41 41 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 2 2 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 41 41 41 41 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 41 41 41 41 12 12 12 12 18 18 18 18 18 18 33 33 33 33 33 33 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 42 7 42 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 42 2 42 7 16 7 16 23 25 23 25 23 25 28 32 28 32 28 32 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 27 28 27 0.5817 -179.8888 -179.0597 0.4699 -0.5559 -128.4792 117.5606 179.0137 51.0904 -62.8698 -0.2659 -179.1305 -179.7978 1.3376 -0.0187 -179.4333 179.126 -0.2886 0.3408 129.3104 -114.7711 -178.6376 -49.668 66.2505 -0.0543 178.2861 178.8345 -2.825 -0.3684 178.9897 -179.8547 -0.4966 -0.3333 179.7163 179.1072 -0.8432 0.3904 -179.789 -178.9104 0.9102 179.7896 -0.1012 0.208 -179.6828 -0.0671 178.8085 -179.6475 -0.7719 -0.0074 179.8834 179.9434 -0.1658 -179.3978 0.3692 -0.188 179.579 0.2904 -178.0592 179.4979 1.1483 -0.1512 -179.9183 -179.9734 0.2595 104.5337 -72.2599 -16.7699 166.4365 -138.2657 44.9407 176.9906 3.3809 -68.3749 118.0155 55.1588 -118.4508 -177.4177 2.4197 0.0293 179.8667 177.4525 -8.878 0.1602 173.8297 0.5239 -179.1792 179.9911 0.288 -0.2884 -173.4905 179.2324 6.0303 -0.2049 179.9698 -179.9377 0.2371 0.0662 -179.8127 179.8094 -0.0694 -179.5716 -0.0898 0.6864 -179.8318 -0.0538 -179.9433 179.8247 -0.0648 0.0621 -179.8339 179.9516 0.0556 -0.0824 -179.8542 179.8139 0.0421 179.5829 0.0979 -0.6464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0317438720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 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0.2529780 0.1114939 0.1070978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 463 463 463 463 463 MxSgAt= 42 MxSgA2= 42. 1 0.7872 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12755 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.61D-14 1.00D-09 XBig12= 1.61D-01 1.17D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.61D-14 1.00D-09 XBig12= 2.13D-02 4.80D-02. 123 vectors produced by pass 2 Test12= 6.61D-14 1.00D-09 XBig12= 5.19D-04 4.42D-03. 123 vectors produced by pass 3 Test12= 6.61D-14 1.00D-09 XBig12= 1.29D-05 8.01D-04. 123 vectors produced by pass 4 Test12= 6.61D-14 1.00D-09 XBig12= 2.58D-07 1.09D-04. 123 vectors produced by pass 5 Test12= 6.61D-14 1.00D-09 XBig12= 3.00D-09 7.55D-06. 123 vectors produced by pass 6 Test12= 6.61D-14 1.00D-09 XBig12= 2.93D-11 5.52D-07. 96 vectors produced by pass 7 Test12= 6.61D-14 1.00D-09 XBig12= 2.81D-13 4.68D-08. 32 vectors produced by pass 8 Test12= 6.61D-14 1.00D-09 XBig12= 2.84D-15 3.40D-09. 4 vectors produced by pass 9 Test12= 6.61D-14 1.00D-09 XBig12= 1.77D-15 2.11D-09. 4 vectors produced by pass 10 Test12= 6.61D-14 1.00D-09 XBig12= 8.75D-15 4.47D-09. 1 vectors produced by pass 11 Test12= 6.61D-14 1.00D-09 XBig12= 1.29D-15 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 998 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 388.378 17.065 322.180 -33.380 45.508 291.122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C C C C H H C H H H H B C C C H H N H N H I C C C C C C H H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 -0.01702 -0.00865 0.00840 0.00872 -0.00600 -0.00501 -0.00571 -0.00448 0.00705 0.00023 0.00027 0.00695 0.00022 0.00030 -0.00058 -0.00058 0.07352 -0.01602 -0.00006 -0.00027 -0.00011 0.00005 0.01786 -0.00036 0.00579 -0.00036 0.00044 -0.00500 0.03309 -0.00783 0.03377 -0.00363 0.47055 0.00521 0.00129 0.00062 0.00130 0.00531 0.00759 -0.00066 0.00721 -0.00061 -19.13417 -9.72224 9.44537 9.80684 -6.74383 -5.62767 -6.41740 -5.03833 7.92931 1.03174 1.20636 7.81001 0.98916 1.34183 -2.60952 -2.57905 105.46005 -18.00463 -0.06699 -0.29804 -0.46934 0.22344 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 6 6 6 1 1 7 1 7 1 53 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 -0.000024953 -0.000001618 -0.000030808 -0.000061515 -0.000035288 -0.000000118 0.000017790 0.000007803 -0.000006861 0.000005854 -0.000012113 0.000001815 -0.000006150 0.000001060 -0.000007059 0.000002943 -0.000009386 -0.000003655 0.000006431 0.000002210 0.000009800 0.000006786 -0.000000545 0.000003768 -0.000001623 -0.000005206 -0.000000609 -0.000001179 -0.000003040 -0.000004029 0.000002398 -0.000004297 -0.000000064 0.000006845 -0.000009373 0.000018946 0.000003751 0.000001291 0.000003465 0.000004961 -0.000007035 0.000003518 0.000000356 -0.000005109 -0.000003963 0.000001018 -0.000002151 0.000005984 0.000072248 -0.000011887 0.000058080 -0.000030468 0.000058722 -0.000065180 -0.000004648 -0.000019919 0.000000574 -0.000016793 -0.000056306 -0.000060474 -0.000007361 -0.000002036 0.000001971 0.000003172 0.000008094 -0.000005666 0.000092105 -0.000054188 -0.000058442 -0.000000879 0.000003160 0.000047612 -0.000076039 0.000139014 0.000123577 0.000051011 0.000008885 0.000007377 0.000034633 -0.000066068 -0.000167812 -0.000026127 -0.000022143 0.000003534 -0.000022191 -0.000006415 -0.000004704 0.000007349 -0.000003378 0.000004377 -0.000016746 -0.000000717 -0.000019527 -0.000028444 0.000007330 0.000022101 0.000002023 0.000081177 0.000119673 0.000015305 0.000015347 0.000004286 0.000001574 0.000006375 -0.000000971 -0.000000558 0.000004044 -0.000002549 -0.000003678 0.000000672 0.000000423 0.000000246 -0.000002452 0.000004844 -0.000011989 -0.000009505 0.000005444 0.000008951 -0.000003075 -0.000003905 -0.000010669 0.000013769 -0.000011486 0.000004263 -0.000005704 0.000006711 0.000167812 0.000034920 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7870 0.7870 open 1 0 1 -1241.60052362487 -1241.60064421564 -0.000120590769 -1241.60065472311 -0.000010507473 -1241.60182912668 -0.001174403576 -1241.60184271486 -0.000013588177 -1241.60184303014 -0.000000315280 -1241.60184322747 -0.000000197326 -1241.60184324905 -0.000000021585 -1241.60184325056 -0.000000001507 -1241.60184325094 -0.000000000385 -1241.60184325103 -0.000000000090 -1241.60184325105 -0.000000000014 -1241.60184325109 -0.000000000040 -1241.60184325 13 0.7870 1.046871993158e+03 -7.214116640128e+03 2.727143355398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572404942 LenY= 1572180740 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7870 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C C C C H H C H H H H B C C C H H N H N H I C C C C C C H H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 -0.01700 -0.00846 0.00827 0.00872 -0.00591 -0.00494 -0.00570 -0.00447 0.00695 0.00023 0.00027 0.00694 0.00022 0.00030 -0.00058 -0.00058 0.07340 -0.01589 -0.00006 -0.00026 -0.00010 0.00005 0.01777 -0.00036 0.00574 -0.00036 0.00044 -0.00481 0.03331 -0.00785 0.03381 -0.00381 0.47182 0.00525 0.00130 0.00062 0.00130 0.00532 0.00747 -0.00065 0.00720 -0.00061 -19.10762 -9.51013 9.30267 9.80231 -6.64890 -5.54873 -6.40875 -5.02576 7.81100 1.01520 1.18537 7.79663 0.98992 1.34362 -2.57181 -2.57304 105.27550 -17.85838 -0.07072 -0.29451 -0.46496 0.21939 5.74296 -1.59737 1.85466 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2.92674 2.94428 2.94752 2.95289 2.96607 2.98040 2.98103 3.03175 3.05543 3.09131 3.11216 3.12504 3.16248 3.16424 3.16715 3.21443 3.22363 3.28222 3.30186 3.38984 3.42941 3.58749 3.63870 3.67887 3.70081 3.75046 18.95589 19.01978 19.55909 56.68860 2-A. -9.13312918e-01 2.60358017e+00 -1.87713207e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3214 6.6176 -4.7712 8.4821 -160.8272 -139.9941 -154.7591 -7.3544 -3.6790 -8.7211 -8.9671 11.8661 -2.8989 -7.3544 -3.6790 -8.7211 86.1077 80.9208 -30.2639 -21.1692 5.4969 25.3185 7.8476 43.4416 -49.3141 21.9130 -9364.5164 -2759.7584 -2491.5709 -24.7915 -18.1508 -150.4483 -148.6004 -96.2211 -76.4650 -1908.1942 -2095.3608 -789.8675 6.0629 63.1067 4.9458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1241.6018433 0.787045 0. 0.750673 7.718E-9 2.431E-6 9.3112336,-3.3554488,-5.9557848,-2.3709902,7.7759681,3.174805 C01 [X(C21H17B1I1N2)] -3.1815578 -0.5183871 -0.863342 -0.000000169 -0.000001838 -0.000000914 0.000000830 -0.000001256 0.000001869 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 120 C1[X(C21H17BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.95356999999984 AuxInfo=1/0/N:30,29,31,9,12,5,7,28,32,6,8,39,41,19,20,33,3,4,1,2,18,17,27,25,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNHNHI2C3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;s17;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s1s5;s39;s2s7;s41;/rC:-.2576,-.8184,2.3796;-.6284,1.5886,1.885;-.0938,-.0345,3.5457;-.3194,1.3992,3.2532;.2154,-2.7969,3.6916;.2274,-.6253,4.7665;-.852,3.965,2.3031;-.2715,2.4804,4.1307;.3815,-2.0115,4.8341;.3418,-3.8804,3.7555;.3579,-.0166,5.665;-.541,3.7641,3.6489;-1.0511,4.9751,1.9368;-.0295,2.3337,5.1864;.6351,-2.4836,5.7862;-.5042,4.6172,4.3305;-.6138,.1645,1.1753;-1.8956,-.1836,.3042;-3.3678,-1.1519,-1.0884;-4.0058,-.1244,-.4682;-3.717,-1.8577,-1.8349;-5.0237,.2398,-.5605;-3.0777,.4497,.3752;-3.2145,1.2447,.9925;-2.0819,-1.1644,-.5924;-1.3087,-1.7448,-.9058;1.2121,-.0132,-.5123;2.6185,.1959,-3.5605;3.4915,-.0994,-4.6125;4.4691,-1.0832,-4.4578;4.5796,-1.7756,-3.2511;3.7116,-1.4883,-2.1929;2.7486,-.5059,-2.3712;1.853,.968,-3.6762;3.4076,.4445,-5.5571;5.1497,-1.3103,-5.2814;5.3474,-2.5443,-3.1298;3.7961,-2.0266,-1.245;-.1024,-2.2011,2.4686;-.21,-2.8282,1.5777;-.8925,2.8791,1.4224;-1.1061,3.0504,.3618; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 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 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 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 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 39 4 17 41 4 6 8 9 10 39 9 11 12 13 41 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4146 1.5948 1.3942 1.4154 1.5912 1.3961 1.4805 1.3938 1.3933 1.3964 1.0927 1.3971 1.3963 1.0931 1.3958 1.0927 1.3987 1.3974 1.093 1.0925 1.0926 1.5884 2.4927 1.3429 1.3419 1.3592 1.0851 1.3783 1.0851 1.3792 1.0158 1.0164 2.4615 1.3986 1.3871 1.0933 1.3955 1.0933 1.3956 1.0924 1.3985 1.0932 1.3872 1.0933 1.0947 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 39 39 39 41 41 41 17 39 39 17 41 41 4 6 6 3 8 8 10 39 39 9 11 11 13 41 41 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 24 19 26 26 33 34 34 30 35 35 31 36 36 32 37 37 33 38 38 28 32 32 5 40 40 7 42 42 107.8652 118.9531 133.1804 108.0169 119.0327 132.9432 110.862 120.9166 128.2194 110.724 120.8283 128.4447 119.7446 120.2265 120.0276 119.2526 120.7604 119.987 119.7905 120.1206 120.0842 119.2833 120.7855 119.9309 120.375 119.8369 119.788 120.5034 119.776 119.7202 102.5285 117.3427 107.6791 115.6774 111.8662 101.7831 125.3082 129.6951 104.9385 130.8914 106.2953 122.8111 130.9384 106.13 122.9309 111.3282 121.3174 127.3542 111.3072 121.182 127.1606 118.6542 120.4359 120.9094 120.1821 119.798 120.0198 120.0729 119.965 119.962 120.2103 120.0279 119.7617 118.6252 120.4605 120.9139 119.1884 118.5545 122.2551 120.2746 120.3448 119.371 120.2303 120.1511 119.5979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 17 17 27 27 33 33 26 26 -1 -2 169.357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4415 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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 41 41 4 4 4 41 41 41 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 41 41 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 2 2 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 41 41 41 41 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 41 41 41 41 12 12 12 12 18 18 18 18 18 18 33 33 33 33 33 33 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 42 7 42 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 42 2 42 7 16 7 16 23 25 23 25 23 25 28 32 28 32 28 32 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 27 28 27 28 0.5817 -179.8888 -179.0597 0.4699 -0.5559 -128.4792 117.5606 179.0137 51.0904 -62.8698 -0.2659 -179.1305 -179.7978 1.3376 -0.0187 -179.4333 179.126 -0.2886 0.3408 129.3104 -114.7711 -178.6376 -49.668 66.2505 -0.0543 178.2861 178.8345 -2.825 -0.3684 178.9897 -179.8547 -0.4966 -0.3333 179.7163 179.1072 -0.8432 0.3904 -179.789 -178.9104 0.9102 179.7896 -0.1012 0.208 -179.6828 -0.0671 178.8085 -179.6475 -0.7719 -0.0074 179.8834 179.9434 -0.1658 -179.3978 0.3692 -0.188 179.579 0.2904 -178.0592 179.4979 1.1483 -0.1512 -179.9183 -179.9734 0.2595 104.5337 -72.2599 -16.7699 166.4365 -138.2657 44.9407 176.9906 3.3809 -68.3749 118.0155 55.1588 -118.4508 -177.4177 2.4197 0.0293 179.8667 177.4525 -8.878 0.1602 173.8297 0.5239 -179.1792 179.9911 0.288 -0.2884 -173.4905 179.2324 6.0303 -0.2049 179.9698 -179.9377 0.2371 0.0662 -179.8127 179.8094 -0.0694 -179.5716 -0.0898 0.6864 -179.8318 -0.0538 -179.9433 179.8247 -0.0648 0.0621 -179.8339 179.9516 0.0556 -0.0824 -179.8542 179.8139 0.0421 179.5829 0.0979 -0.6464 179.8686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02604 0.00011 0.00174 0.00573 0.00586 0.00848 0.00912 0.00964 0.01103 0.01169 0.01310 0.01339 0.01515 0.01520 0.01718 0.01737 0.01815 0.01837 0.01880 0.01919 0.02055 0.02146 0.02200 0.02262 0.02324 0.02381 0.02517 0.02566 0.02581 0.02613 0.02698 0.02752 0.02897 0.02929 0.02995 0.02999 0.03016 0.03038 0.03045 0.04266 0.04564 0.05609 0.06075 0.06886 0.07298 0.09872 0.10513 0.10600 0.10849 0.10910 0.11049 0.11112 0.11196 0.11380 0.11441 0.11500 0.12148 0.12180 0.12195 0.12198 0.12254 0.12283 0.14184 0.15427 0.16040 0.17120 0.18844 0.18949 0.19090 0.19233 0.19281 0.19366 0.19452 0.19521 0.21264 0.22702 0.22930 0.24126 0.26830 0.27934 0.28413 0.28507 0.31119 0.35311 0.35607 0.35818 0.35940 0.36011 0.36115 0.36161 0.36167 0.36224 0.36231 0.36407 0.36423 0.36465 0.36641 0.37015 0.38472 0.38589 0.40198 0.42421 0.42558 0.42787 0.42819 0.43080 0.46260 0.46879 0.46994 0.47387 0.47403 0.48332 0.48487 0.48513 0.48897 0.49310 0.51907 0.52098 0.52613 0.60079 R33 R23 D65 D66 D20 1 -0.79557 0.50534 0.12037 0.10935 0.10571 D6 D23 D9 A76 A33 Angle between quadratic step and forces= 80.52 degrees. 1 2 0.00068370 0.00000036 0.00000022 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 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 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 2.67325 3.01365 2.63464 2.67471 3.00698 2.63822 2.79783 2.63382 2.63286 2.63876 2.06490 2.64011 2.63868 2.06571 2.63771 2.06494 2.64325 2.64064 2.06555 2.06459 2.06470 3.00162 4.71054 2.53778 2.53581 2.56855 2.05052 2.60456 2.05046 2.60640 1.91949 1.92068 4.65165 2.64291 2.62118 2.06611 2.63717 2.06597 2.63726 2.06428 2.64278 2.06588 2.62143 2.06607 2.06873 2.06979 1.88260 2.07612 2.32444 1.88525 2.07751 2.32030 1.93491 2.11039 2.23785 1.93250 2.10885 2.24178 2.08994 2.09835 2.09488 2.08135 2.10767 2.09417 2.09074 2.09650 2.09587 2.08189 2.10810 2.09319 2.10094 2.09155 2.09069 2.10318 2.09049 2.08951 1.78946 2.04802 1.87935 2.01895 1.95243 1.77645 2.18704 2.26361 1.83152 2.28449 1.85520 2.14346 2.28531 1.85232 2.14555 1.94304 2.11739 2.22275 1.94268 2.11503 2.21937 2.07091 2.10200 2.11027 2.09757 2.09087 2.09474 2.09567 2.09378 2.09373 2.09807 2.09488 2.09024 2.07040 2.10243 2.11035 2.08023 2.06917 2.13375 2.09919 2.10041 2.08342 2.09841 2.09703 2.08738 2.95584 3.14930 0.01015 -3.13965 -3.12518 0.00820 -0.00970 -2.24239 2.05182 3.12438 0.89170 -1.09728 -0.00464 -3.12642 -3.13806 0.02335 -0.00033 -3.13170 3.12634 -0.00504 0.00595 2.25689 -2.00313 -3.11781 -0.86687 1.15629 -0.00095 3.11168 3.12125 -0.04931 -0.00643 3.12396 -3.13906 -0.00867 -0.00582 3.13664 3.12601 -0.01472 0.00681 -3.13791 -3.12258 0.01589 3.13792 -0.00177 0.00363 -3.13606 -0.00117 3.12080 -3.13544 -0.01347 -0.00013 3.13956 3.14060 -0.00289 -3.13108 0.00644 -0.00328 3.13425 0.00507 -3.10772 3.13283 0.02004 -0.00264 -3.14017 -3.14113 0.00453 1.82446 -1.26117 -0.29269 2.90487 -2.41319 0.78436 3.08907 0.05901 -1.19337 2.05976 0.96270 -2.06736 -3.09652 0.04223 0.00051 3.13927 3.09713 -0.15495 0.00280 3.03390 0.00914 -3.12727 3.14144 0.00503 -0.00503 -3.02798 3.12820 0.10525 -0.00358 3.14107 -3.14050 0.00414 0.00115 -3.13832 3.13827 -0.00121 -3.13412 -0.00157 0.01198 -3.13866 -0.00094 -3.14060 3.13853 -0.00113 0.00108 -3.13869 3.14075 0.00097 -0.00144 -3.13905 3.13834 0.00073 3.13431 0.00171 -0.01128 3.13930 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 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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0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00115 -0.00117 -0.00118 -0.00120 -0.00114 -0.00117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 2.67325 3.01365 2.63464 2.67471 3.00698 2.63822 2.79783 2.63382 2.63286 2.63876 2.06490 2.64011 2.63868 2.06572 2.63771 2.06494 2.64325 2.64064 2.06555 2.06459 2.06470 3.00161 4.71054 2.53778 2.53581 2.56855 2.05052 2.60456 2.05046 2.60641 1.91949 1.92068 4.65165 2.64291 2.62118 2.06611 2.63717 2.06597 2.63726 2.06428 2.64278 2.06588 2.62143 2.06607 2.06873 2.06979 1.88260 2.07612 2.32444 1.88525 2.07751 2.32030 1.93491 2.11039 2.23785 1.93250 2.10885 2.24178 2.08994 2.09835 2.09488 2.08135 2.10767 2.09417 2.09074 2.09650 2.09586 2.08189 2.10811 2.09319 2.10094 2.09155 2.09069 2.10318 2.09049 2.08951 1.78946 2.04802 1.87936 2.01895 1.95244 1.77644 2.18704 2.26360 1.83152 2.28449 1.85520 2.14346 2.28531 1.85232 2.14555 1.94304 2.11739 2.22275 1.94268 2.11501 2.21938 2.07091 2.10200 2.11027 2.09757 2.09087 2.09474 2.09567 2.09378 2.09373 2.09807 2.09488 2.09024 2.07040 2.10243 2.11035 2.08024 2.06916 2.13376 2.09919 2.10041 2.08342 2.09841 2.09703 2.08738 2.95586 3.14942 0.01015 -3.13965 -3.12518 0.00820 -0.00970 -2.24239 2.05183 3.12438 0.89169 -1.09727 -0.00464 -3.12642 -3.13806 0.02335 -0.00033 -3.13170 3.12634 -0.00504 0.00595 2.25689 -2.00314 -3.11781 -0.86687 1.15628 -0.00095 3.11168 3.12125 -0.04931 -0.00643 3.12396 -3.13906 -0.00867 -0.00582 3.13664 3.12601 -0.01472 0.00681 -3.13791 -3.12257 0.01589 3.13792 -0.00177 0.00363 -3.13606 -0.00117 3.12080 -3.13544 -0.01347 -0.00013 3.13956 3.14060 -0.00289 -3.13108 0.00644 -0.00328 3.13425 0.00507 -3.10772 3.13283 0.02004 -0.00264 -3.14017 -3.14113 0.00453 1.82444 -1.26120 -0.29271 2.90484 -2.41322 0.78433 3.08792 0.05783 -1.19454 2.05856 0.96156 -2.06852 -3.09652 0.04223 0.00051 3.13927 3.09713 -0.15496 0.00280 3.03389 0.00914 -3.12727 3.14144 0.00503 -0.00503 -3.02796 3.12820 0.10527 -0.00358 3.14106 -3.14051 0.00413 0.00115 -3.13833 3.13826 -0.00122 -3.13412 -0.00156 0.01197 -3.13865 -0.00094 -3.14060 3.13853 -0.00113 0.00108 -3.13870 3.14075 0.00097 -0.00144 -3.13905 3.13835 0.00073 3.13432 0.00171 -0.01127 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.003379 0.000684 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.586585e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 17 18 18 19 19 19 20 20 23 25 27 28 28 28 29 29 30 30 31 31 32 32 39 41 3 17 39 4 17 41 4 6 8 9 10 39 9 11 12 13 41 12 14 15 16 18 27 23 25 20 21 25 22 23 24 26 33 29 33 34 30 35 31 36 32 37 33 38 40 42 1.4146 1.5948 1.3942 1.4154 1.5912 1.3961 1.4805 1.3938 1.3933 1.3964 1.0927 1.3971 1.3963 1.0931 1.3958 1.0927 1.3987 1.3974 1.093 1.0925 1.0926 1.5884 2.4927 1.3429 1.3419 1.3592 1.0851 1.3783 1.0851 1.3792 1.0158 1.0164 2.4615 1.3986 1.3871 1.0933 1.3955 1.0933 1.3956 1.0924 1.3985 1.0932 1.3872 1.0933 1.0947 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 1 2 2 18 17 17 23 20 20 21 19 19 22 18 18 20 18 18 19 29 29 33 28 28 30 29 29 31 30 30 32 31 31 33 27 27 28 1 1 5 2 2 7 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 39 39 39 41 41 41 17 39 39 17 41 41 4 6 6 3 8 8 10 39 39 9 11 11 13 41 41 12 14 14 6 15 15 8 16 16 2 18 27 18 27 27 23 25 25 21 25 25 22 23 23 20 24 24 19 26 26 33 34 34 30 35 35 31 36 36 32 37 37 33 38 38 28 32 32 5 40 40 7 42 42 107.8652 118.9531 133.1804 108.0169 119.0327 132.9432 110.862 120.9166 128.2194 110.724 120.8283 128.4447 119.7446 120.2265 120.0276 119.2526 120.7604 119.987 119.7905 120.1206 120.0842 119.2833 120.7855 119.9309 120.375 119.8369 119.788 120.5034 119.776 119.7202 102.5285 117.3427 107.6791 115.6774 111.8662 101.7831 125.3082 129.6951 104.9385 130.8914 106.2953 122.8111 130.9384 106.13 122.9309 111.3282 121.3174 127.3542 111.3072 121.182 127.1606 118.6542 120.4359 120.9094 120.1821 119.798 120.0198 120.0729 119.965 119.962 120.2103 120.0279 119.7617 118.6252 120.4605 120.9139 119.1884 118.5545 122.2551 120.2746 120.3448 119.371 120.2303 120.1511 119.5979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 17 27 33 26 -1 169.357 -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 17 17 39 39 3 3 3 39 39 39 3 3 17 17 17 17 41 41 4 4 4 41 41 41 4 4 17 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 39 39 9 9 10 10 3 3 11 11 13 13 41 41 12 12 13 13 4 4 14 14 1 1 2 2 27 27 1 1 2 2 18 18 17 17 25 25 17 17 23 23 21 21 25 25 20 20 21 21 19 19 22 22 33 33 34 34 29 29 34 34 28 28 35 35 29 29 36 36 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 3 3 3 3 17 17 17 17 17 17 39 39 39 39 4 4 4 4 17 17 17 17 17 17 41 41 41 41 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 39 39 39 39 9 9 9 9 12 12 12 12 41 41 41 41 12 12 12 12 18 18 18 18 18 18 33 33 33 33 33 33 23 23 23 23 25 25 25 25 20 20 20 20 25 25 25 25 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 4 6 4 6 2 18 27 2 18 27 5 40 5 40 3 8 3 8 1 18 27 1 18 27 7 42 7 42 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 40 1 40 5 15 5 15 8 16 8 16 2 42 2 42 7 16 7 16 23 25 23 25 23 25 28 32 28 32 28 32 20 24 20 24 19 26 19 26 22 23 22 23 18 26 18 26 18 24 18 24 30 35 30 35 27 32 27 32 31 36 31 36 32 37 32 37 33 38 33 38 27 28 27 0.5817 -179.8888 -179.0597 0.4699 -0.5559 -128.4792 117.5606 179.0137 51.0904 -62.8698 -0.2659 -179.1305 -179.7978 1.3376 -0.0187 -179.4333 179.126 -0.2886 0.3408 129.3104 -114.7711 -178.6376 -49.668 66.2505 -0.0543 178.2861 178.8345 -2.825 -0.3684 178.9897 -179.8547 -0.4966 -0.3333 179.7163 179.1072 -0.8432 0.3904 -179.789 -178.9104 0.9102 179.7896 -0.1012 0.208 -179.6828 -0.0671 178.8085 -179.6475 -0.7719 -0.0074 179.8834 179.9434 -0.1658 -179.3978 0.3692 -0.188 179.579 0.2904 -178.0592 179.4979 1.1483 -0.1512 -179.9183 -179.9734 0.2595 104.5337 -72.2599 -16.7699 166.4365 -138.2657 44.9407 176.9906 3.3809 -68.3749 118.0155 55.1588 -118.4508 -177.4177 2.4197 0.0293 179.8667 177.4525 -8.878 0.1602 173.8297 0.5239 -179.1792 179.9911 0.288 -0.2884 -173.4905 179.2324 6.0303 -0.2049 179.9698 -179.9377 0.2371 0.0662 -179.8127 179.8094 -0.0694 -179.5716 -0.0898 0.6864 -179.8318 -0.0538 -179.9433 179.8247 -0.0648 0.0621 -179.8339 179.9516 0.0556 -0.0824 -179.8542 179.8139 0.0421 179.5829 0.0979 -0.6464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 473 A 447 A 447 786 473 94 93 2198.5311949329 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0317466118 0.000000 2.485196 0.000000 1.414621 2.382952 0.000000 2.384300 1.415397 1.480546 0.000000 2.420654 4.817607 2.783515 4.252758 0.000000 2.443304 3.733262 1.393759 2.586094 2.423108 0.000000 4.820827 2.423200 4.256155 2.787378 6.985057 5.320176 0.000000 3.734752 2.442471 2.588099 1.393251 5.317863 3.209111 2.425079 0.000000 2.802922 4.762165 2.407139 3.824058 1.396373 1.396330 6.606479 4.593228 0.000000 3.410017 5.860974 3.876192 5.344539 1.092700 3.410397 8.067541 6.401273 2.158210 0.000000 3.437412 4.223581 2.167012 2.877576 3.412465 1.093129 5.349726 2.997556 2.161120 4.309923 0.000000 4.763503 2.802101 3.826210 2.407973 6.604616 4.594147 1.395816 1.397367 5.967632 7.696044 4.377940 0.000000 5.864328 3.413096 5.347952 3.880048 8.067669 6.403570 1.092719 3.412346 7.697930 9.146990 6.387606 2.158217 0.000000 4.226834 3.437073 2.881741 2.166747 5.349555 2.999671 3.413380 1.093043 4.378743 6.387518 2.429618 2.161381 4.310488 0.000000 3.895425 5.779181 3.398384 4.733214 2.159060 2.158499 7.478453 5.310680 1.092533 2.482072 2.485444 6.707032 8.561072 4.899735 0.000000 5.780408 3.894671 4.735267 3.398579 7.476332 5.311242 2.157958 2.158753 6.706513 8.558967 4.898607 1.092593 2.481312 2.484419 7.337435 0.000000 1.594757 1.591227 2.434866 2.434863 3.973561 3.771966 3.971463 3.770182 4.371722 4.892013 4.597208 4.368186 4.890078 4.597350 5.461844 5.458387 0.000000 2.719040 2.691711 3.711577 3.699439 4.770745 4.961237 4.721827 4.937180 5.389410 5.530243 5.817585 5.348476 5.476385 5.801285 6.461088 6.418336 1.588386 0.000000 4.670288 4.884220 5.782949 5.886415 6.196273 6.890737 6.634327 7.072370 7.061984 6.683505 7.796050 7.389166 7.215213 7.916237 8.065710 8.417103 3.800249 2.245975 0.000000 4.758235 4.458517 5.605651 5.455199 6.501172 6.750769 5.860845 6.471365 7.136076 7.130866 7.527955 6.638930 6.365454 7.336739 8.137603 7.600762 3.780249 2.247923 1.359220 0.000000 5.550659 5.937513 6.738165 6.931066 6.847522 7.788181 7.696455 8.141129 7.829240 7.198490 8.731778 8.471361 8.247443 8.970218 8.798484 9.500502 4.772911 3.270483 1.085091 2.226183 0.000000 5.699158 5.207536 6.421895 6.165951 7.399398 7.529933 6.283373 7.043459 7.961551 8.024545 8.233188 7.087636 6.666461 7.896458 8.928562 7.969331 4.739873 3.272984 2.226565 1.085058 2.780542 0.000000 3.684924 3.094394 4.380645 4.097816 5.690662 5.600225 4.585589 5.108926 6.156684 6.470647 6.324786 5.304415 5.198531 5.999040 7.187983 6.295662 2.606184 1.342935 2.188941 1.379250 3.258477 2.169522 0.000000 3.863145 2.757248 4.230139 3.676397 5.948479 5.439368 3.833923 4.476128 6.188020 6.822641 6.015456 4.533349 4.414493 5.377652 7.190177 5.464609 2.822020 2.062346 3.177616 2.152706 4.227506 2.587481 1.015752 0.000000 3.504399 3.978623 4.727938 4.946427 5.127931 5.860159 6.017292 6.234521 6.019378 5.670593 6.813655 6.682333 6.719622 7.060044 7.057520 7.755769 2.654498 1.341892 1.378273 2.190528 2.167453 3.259927 2.129139 3.098138 0.000000 3.571654 4.400349 4.921057 5.306645 4.956373 5.982259 6.565654 6.655340 5.989487 5.386325 6.995697 7.189082 7.300969 7.442149 7.007573 8.278998 2.908508 2.060586 2.150589 3.176784 2.583795 4.226090 3.096189 4.021554 1.016379 0.000000 3.342352 3.420548 4.262950 4.303357 5.139570 5.404581 5.292716 5.475006 5.767753 5.824704 6.236064 5.886999 6.000231 6.286839 6.790161 6.916563 2.492710 3.217708 4.754435 5.219306 5.426585 6.241192 4.405029 4.841623 3.490373 3.083499 0.000000 6.677236 6.491169 7.609694 7.517004 8.205179 8.702327 7.786680 8.527904 8.963633 8.678965 9.500834 8.642366 8.156398 9.385668 9.923429 9.569096 5.733840 5.954581 6.615425 7.317510 6.879870 8.210073 6.928228 7.473475 5.723107 5.122160 3.363537 0.000000 7.966277 7.876537 8.911441 8.867752 9.325607 9.944623 9.121981 9.861942 10.127509 9.707751 10.744901 9.971882 9.448730 10.692775 11.044254 10.871480 7.100838 7.293959 7.783162 8.566521 7.922654 9.436256 8.266350 8.842628 6.954024 6.284007 4.691978 1.398568 0.000000 8.316293 8.564659 9.272234 9.410116 9.351062 10.163062 9.975349 10.437114 10.193586 9.608179 10.977691 10.691853 10.395458 11.176865 11.027190 11.595778 7.689227 7.999678 8.530813 9.415930 8.630789 10.346630 9.091806 9.703669 7.606800 6.814451 5.226815 2.421977 1.395529 0.000000 7.484600 8.051146 8.430192 8.739872 8.263787 9.194908 9.659518 9.804967 9.113223 8.454718 10.020672 10.223482 10.207397 10.455710 9.886006 11.144251 7.094282 7.556648 8.260027 9.174985 8.416965 10.174746 8.759912 9.374319 7.198492 6.338233 4.684794 2.797988 2.418060 1.395580 0.000000 6.091851 6.703163 7.037438 7.365213 6.968697 7.830519 8.413039 8.461862 7.793730 7.243023 8.669468 8.933055 9.028463 9.113596 8.609357 9.879545 5.725890 6.275220 7.172963 8.024539 7.446353 9.053028 7.513009 8.098546 6.019259 5.188979 3.353790 2.429419 2.798573 2.422302 1.398497 0.000000 5.630714 5.822918 6.581097 6.683984 6.958698 7.570810 7.402867 7.766156 7.732194 7.397108 8.398547 8.080615 7.939626 8.538069 8.655705 9.041018 4.932871 5.369402 6.282833 7.027749 6.627132 8.015257 6.511653 7.066635 5.189613 4.488216 2.461545 1.387068 2.395915 2.765322 2.395609 1.387201 0.000000 6.657197 6.121180 7.546526 7.274674 8.434485 8.744110 7.214619 8.230876 9.136066 9.001188 9.511173 8.197948 7.483043 9.162648 10.145583 9.109338 5.501640 5.587676 6.200685 6.768352 6.511532 7.584719 6.402677 6.895826 5.435167 5.003117 3.373980 1.093337 2.168085 3.414981 3.891315 3.418772 2.162724 0.000000 8.832875 8.542999 9.764721 9.613683 10.307056 10.855163 9.608387 10.560950 11.098060 10.715851 11.638271 10.552840 9.826745 11.437046 12.038725 11.422741 7.847026 7.929277 8.271897 9.009929 8.361442 9.802806 8.789247 9.348200 7.574406 6.976463 5.520868 2.161221 1.093264 2.160862 3.408856 3.891835 3.389327 2.495723 0.000000 9.389985 9.651317 10.345986 10.492472 10.347563 11.209743 11.017023 11.504194 11.204988 10.554048 12.019118 11.742457 11.404350 12.234315 12.010418 12.629007 8.779689 9.061201 9.495028 10.411406 9.528701 11.322079 10.138306 10.763348 8.620036 7.813184 6.319178 3.411383 2.159534 1.092368 2.159548 3.411578 3.857689 4.316929 2.488095 0.000000 8.046608 8.828338 8.970364 9.402458 8.540054 9.604577 10.503332 10.465843 9.400451 8.616808 10.422703 10.973618 11.097387 11.039247 10.084865 11.882112 7.836313 8.356226 9.058800 10.021131 9.182125 11.041452 9.603716 10.230133 7.971061 7.063214 5.509864 3.891205 3.408860 2.160956 1.093218 2.160731 3.388853 4.984529 4.311365 2.488207 0.000000 5.570399 6.514810 6.484588 6.993342 6.146897 7.129989 8.372149 8.108998 6.972478 6.354056 7.975539 8.734584 9.090775 8.660839 7.722583 9.680854 5.486876 6.179930 7.218785 8.067897 7.538045 9.132034 7.483675 8.053280 5.976625 5.123737 3.356707 3.418764 3.891880 3.415364 2.168264 1.093317 2.162874 4.318980 4.985141 4.317173 2.495423 0.000000 1.394190 3.870329 2.419593 3.691198 1.397086 2.805762 6.213696 4.970627 2.421962 2.161876 3.898877 6.096640 7.258109 5.287374 3.410308 7.079380 2.744074 3.459776 4.941206 5.307910 5.630561 6.273191 4.501241 4.872111 3.789830 3.612401 3.924323 7.035524 8.214275 8.373886 7.403830 6.064953 5.867311 7.185033 9.150442 9.404269 7.820478 5.386926 0.000000 2.164329 4.447209 3.419216 4.548609 2.156506 3.900280 6.861881 5.890813 3.408961 2.480858 4.993352 6.917892 7.856645 6.300802 4.306289 7.943433 3.046455 3.384730 4.459744 5.089596 4.988637 6.095580 4.518159 5.094843 3.313822 2.923744 3.783488 6.599014 7.711426 7.833648 6.882300 5.602843 5.453497 6.802252 8.643107 8.836206 7.288807 4.965795 1.094724 0.000000 3.871860 1.396087 3.692645 2.422883 6.212449 4.971759 1.398746 2.807035 6.097613 7.256618 5.286680 2.421631 2.163990 3.900053 7.080599 3.410159 2.740062 3.411263 5.355379 4.720973 6.405076 5.288160 3.431232 2.871839 4.671645 5.193693 4.066665 6.660024 8.031846 8.889475 8.570423 7.303608 6.253590 6.097984 8.551696 9.949926 9.437820 7.291355 5.246657 5.750044 0.000000 4.445141 2.164442 4.547342 3.421258 6.857492 5.889824 2.160907 3.901966 6.916407 7.851750 6.298704 3.410794 2.487553 4.994923 7.942299 4.309009 3.038542 3.329519 4.987813 4.379118 5.977655 4.909012 3.263594 2.846679 4.430336 4.964120 3.940023 6.115996 7.470131 8.449724 8.286796 7.094852 5.914012 5.422013 7.886569 9.486706 9.227129 7.238030 5.746659 6.069515 1.095288 0.000000 C21H17BIN2(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 0 417.95356999999984 AuxInfo=1/0/N:30,29,31,9,12,5,7,28,32,6,8,39,41,19,20,33,3,4,1,2,18,17,27,25,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNHNHI2C3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;s17;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s1s5;s39;s2s7;s41;/rC:-1.806,-.986,-.9114;-2.0925,.4823,1.0731;-2.8278,-1.4776,-.0657;-3.0027,-.6008,1.1145;-2.218,-2.8356,-2.4177;-3.5297,-2.6372,-.3899;-3.0376,1.3069,3.1464;-3.9124,-.7294,2.1619;-3.2197,-3.3147,-1.5709;-1.9815,-3.3758,-3.3376;-4.3157,-3.0174,.2678;-3.9262,.231,3.1769;-3.0519,2.0458,3.9513;-4.6127,-1.568,2.195;-3.7631,-4.2256,-1.8327;-4.6356,.1364,4.0025;-1.2163,.3386,-.2474;-1.1291,1.6357,-1.16;-.5936,3.135,-2.7442;-1.6538,3.6308,-2.0531;-.0302,3.5491,-3.574;-2.2037,4.5594,-2.1646;-1.9558,2.6916,-1.0892;-2.695,2.7377,-.394;-.2992,1.9137,-2.1772;.4931,1.3134,-2.3891;1.1853,-.0801,.273;4.391,.7351,.8833;5.7819,.596,.9279;6.385,-.575,.4668;5.6013,-1.6126,-.04;4.2096,-1.4837,-.0893;3.6339,-.3103,.3755;3.9139,1.6494,1.2463;6.3965,1.4071,1.3274;7.4717,-.6802,.5041;6.0743,-2.5306,-.3985;3.5915,-2.2949,-.4833;-1.5135,-1.6752,-2.0876;-.7177,-1.323,-2.7516;-2.1204,1.4303,2.0976;-1.4058,2.2603,2.0987; 0.2529780 0.1114939 0.1070978 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= 463 463 463 463 463 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1241.60184325104 -1241.60184325 1 0.7870 1.046871994625e+03 -7.214116638760e+03 2.727143352563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572404942 LenY= 1572180740 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. 0.7870 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 12755 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.61D-14 1.00D-09 XBig12= 4.42D+02 9.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.61D-14 1.00D-09 XBig12= 5.26D+01 1.31D+00. 126 vectors produced by pass 2 Test12= 6.61D-14 1.00D-09 XBig12= 2.22D+00 2.62D-01. 126 vectors produced by pass 3 Test12= 6.61D-14 1.00D-09 XBig12= 5.85D-02 3.41D-02. 126 vectors produced by pass 4 Test12= 6.61D-14 1.00D-09 XBig12= 8.68D-04 3.83D-03. 126 vectors produced by pass 5 Test12= 6.61D-14 1.00D-09 XBig12= 1.04D-05 3.06D-04. 126 vectors produced by pass 6 Test12= 6.61D-14 1.00D-09 XBig12= 1.05D-07 2.40D-05. 93 vectors produced by pass 7 Test12= 6.61D-14 1.00D-09 XBig12= 9.14D-10 1.90D-06. 29 vectors produced by pass 8 Test12= 6.61D-14 1.00D-09 XBig12= 7.85D-12 1.63D-07. 3 vectors produced by pass 9 Test12= 6.61D-14 1.00D-09 XBig12= 7.81D-14 2.10D-08. 2 vectors produced by pass 10 Test12= 6.61D-14 1.00D-09 XBig12= 9.10D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.45D-15 Solved reduced A of dimension 1009 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.18 Bohr**3. 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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 -173.5019 7.2517 14.0476 15.9709 36.7742 40.8505 44.7032 69.5440 79.4728 90.3708 112.8067 131.3413 137.6961 139.2834 201.2010 230.6002 255.7106 294.2044 306.0377 408.9024 409.0281 431.9998 450.1812 451.9617 468.5580 503.6094 561.5041 587.4052 601.9079 619.4470 628.6219 634.0458 637.8913 681.2936 710.2852 713.4371 728.1347 746.9420 747.2178 756.5430 766.5641 768.5691 771.8915 793.1333 832.6526 862.3950 875.7031 879.3312 888.9747 904.9459 916.6751 930.6629 940.4715 972.6353 980.0065 986.2630 1003.9176 1010.2087 1023.4966 1025.9733 1029.7071 1029.9174 1036.3118 1061.7132 1063.1983 1065.3086 1090.2294 1094.1070 1110.2726 1127.0732 1144.1646 1160.5607 1172.4078 1172.9759 1176.0049 1183.9026 1191.5872 1195.6841 1254.8703 1290.5817 1299.4240 1312.7527 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AuxInfo=1/0/N:30,29,31,9,12,5,7,28,32,6,8,39,41,19,20,33,3,4,1,2,18,17,27,25,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNHNHI2C3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;s17;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s1s5;s39;s2s7;s41;/rC:-.2576,-.8184,2.3796;-.6284,1.5886,1.885;-.0938,-.0345,3.5457;-.3194,1.3992,3.2532;.2154,-2.7969,3.6916;.2274,-.6253,4.7665;-.852,3.965,2.3031;-.2715,2.4804,4.1307;.3815,-2.0115,4.8341;.3418,-3.8804,3.7555;.3579,-.0166,5.665;-.541,3.7641,3.6489;-1.0511,4.9751,1.9368;-.0295,2.3337,5.1864;.6351,-2.4836,5.7862;-.5042,4.6172,4.3305;-.6138,.1645,1.1753;-1.8956,-.1836,.3042;-3.3678,-1.1519,-1.0884;-4.0058,-.1244,-.4682;-3.717,-1.8577,-1.8349;-5.0237,.2398,-.5605;-3.0777,.4497,.3752;-3.2145,1.2447,.9925;-2.0819,-1.1644,-.5924;-1.3087,-1.7448,-.9058;1.2121,-.0132,-.5123;2.6184,.1959,-3.5605;3.4915,-.0994,-4.6125;4.4691,-1.0832,-4.4578;4.5796,-1.7756,-3.2511;3.7116,-1.4883,-2.1929;2.7486,-.5059,-2.3712;1.853,.9681,-3.6762;3.4075,.4445,-5.5571;5.1497,-1.3103,-5.2814;5.3474,-2.5443,-3.1298;3.7961,-2.0266,-1.245;-.1024,-2.2011,2.4686;-.21,-2.8282,1.5777;-.8925,2.8791,1.4224;-1.1061,3.0504,.3618; Gaussian 16 29-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C21H17BIN2)] 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 0 417.95356999999984 AuxInfo=1/0/N:30,29,31,9,12,5,7,28,32,6,8,39,41,19,20,33,3,4,1,2,18,17,27,25,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNHNHI2C3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;s17;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s1s5;s39;s2s7;s41;/rC:-.2576,-.8184,2.3796;-.6284,1.5886,1.885;-.0938,-.0345,3.5457;-.3194,1.3992,3.2532;.2154,-2.7969,3.6916;.2274,-.6253,4.7665;-.852,3.965,2.3031;-.2715,2.4804,4.1307;.3815,-2.0115,4.8341;.3418,-3.8804,3.7555;.3579,-.0166,5.665;-.541,3.7641,3.6489;-1.0511,4.9751,1.9368;-.0295,2.3337,5.1864;.6351,-2.4836,5.7862;-.5042,4.6172,4.3305;-.6138,.1645,1.1753;-1.8956,-.1836,.3042;-3.3678,-1.1519,-1.0884;-4.0058,-.1244,-.4682;-3.717,-1.8577,-1.8349;-5.0237,.2398,-.5605;-3.0777,.4497,.3752;-3.2145,1.2447,.9925;-2.0819,-1.1644,-.5924;-1.3087,-1.7448,-.9058;1.2121,-.0132,-.5123;2.6185,.1959,-3.5605;3.4915,-.0994,-4.6125;4.4691,-1.0832,-4.4578;4.5796,-1.7756,-3.2511;3.7116,-1.4883,-2.1929;2.7486,-.5059,-2.3712;1.853,.968,-3.6762;3.4076,.4445,-5.5571;5.1497,-1.3103,-5.2814;5.3474,-2.5443,-3.1298;3.7961,-2.0266,-1.245;-.1024,-2.2011,2.4686;-.21,-2.8282,1.5777;-.8925,2.8791,1.4224;-1.1061,3.0504,.3618; chk=29_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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 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 1.0078250 12.0000000 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 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 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "29_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1032 A 1032 1622 1178 94 93 2198.5311949329 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0317466118 0.000000 2.485196 0.000000 1.414621 2.382952 0.000000 2.384300 1.415397 1.480546 0.000000 2.420654 4.817607 2.783515 4.252758 0.000000 2.443304 3.733262 1.393759 2.586094 2.423108 0.000000 4.820827 2.423200 4.256155 2.787378 6.985057 5.320176 0.000000 3.734752 2.442471 2.588099 1.393251 5.317863 3.209111 2.425079 0.000000 2.802922 4.762165 2.407139 3.824058 1.396373 1.396330 6.606479 4.593228 0.000000 3.410017 5.860974 3.876192 5.344539 1.092700 3.410397 8.067541 6.401273 2.158210 0.000000 3.437412 4.223581 2.167012 2.877576 3.412465 1.093129 5.349726 2.997556 2.161120 4.309923 0.000000 4.763503 2.802101 3.826210 2.407973 6.604616 4.594147 1.395816 1.397367 5.967632 7.696044 4.377940 0.000000 5.864328 3.413096 5.347952 3.880048 8.067669 6.403570 1.092719 3.412346 7.697930 9.146990 6.387606 2.158217 0.000000 4.226834 3.437073 2.881741 2.166747 5.349555 2.999671 3.413380 1.093043 4.378743 6.387518 2.429618 2.161381 4.310488 0.000000 3.895425 5.779181 3.398384 4.733214 2.159060 2.158499 7.478453 5.310680 1.092533 2.482072 2.485444 6.707032 8.561072 4.899735 0.000000 5.780408 3.894671 4.735267 3.398579 7.476332 5.311242 2.157958 2.158753 6.706513 8.558967 4.898607 1.092593 2.481312 2.484419 7.337435 0.000000 1.594757 1.591227 2.434866 2.434863 3.973561 3.771966 3.971463 3.770182 4.371722 4.892013 4.597208 4.368186 4.890078 4.597350 5.461844 5.458387 0.000000 2.719040 2.691711 3.711577 3.699439 4.770745 4.961237 4.721827 4.937180 5.389410 5.530243 5.817585 5.348476 5.476385 5.801285 6.461088 6.418336 1.588386 0.000000 4.670288 4.884220 5.782949 5.886415 6.196273 6.890737 6.634327 7.072370 7.061984 6.683505 7.796050 7.389166 7.215213 7.916237 8.065710 8.417103 3.800249 2.245975 0.000000 4.758235 4.458517 5.605651 5.455199 6.501172 6.750769 5.860845 6.471365 7.136076 7.130866 7.527955 6.638930 6.365454 7.336739 8.137603 7.600762 3.780249 2.247923 1.359220 0.000000 5.550659 5.937513 6.738165 6.931066 6.847522 7.788181 7.696455 8.141129 7.829240 7.198490 8.731778 8.471361 8.247443 8.970218 8.798484 9.500502 4.772911 3.270483 1.085091 2.226183 0.000000 5.699158 5.207536 6.421895 6.165951 7.399398 7.529933 6.283373 7.043459 7.961551 8.024545 8.233188 7.087636 6.666461 7.896458 8.928562 7.969331 4.739873 3.272984 2.226565 1.085058 2.780542 0.000000 3.684924 3.094394 4.380645 4.097816 5.690662 5.600225 4.585589 5.108926 6.156684 6.470647 6.324786 5.304415 5.198531 5.999040 7.187983 6.295662 2.606184 1.342935 2.188941 1.379250 3.258477 2.169522 0.000000 3.863145 2.757248 4.230139 3.676397 5.948479 5.439368 3.833923 4.476128 6.188020 6.822641 6.015456 4.533349 4.414493 5.377652 7.190177 5.464609 2.822020 2.062346 3.177616 2.152706 4.227506 2.587481 1.015752 0.000000 3.504399 3.978623 4.727938 4.946427 5.127931 5.860159 6.017292 6.234521 6.019378 5.670593 6.813655 6.682333 6.719622 7.060044 7.057520 7.755769 2.654498 1.341892 1.378273 2.190528 2.167453 3.259927 2.129139 3.098138 0.000000 3.571654 4.400349 4.921057 5.306645 4.956373 5.982259 6.565654 6.655340 5.989487 5.386325 6.995697 7.189082 7.300969 7.442149 7.007573 8.278998 2.908508 2.060586 2.150589 3.176784 2.583795 4.226090 3.096189 4.021554 1.016379 0.000000 3.342352 3.420548 4.262950 4.303357 5.139570 5.404581 5.292716 5.475006 5.767753 5.824704 6.236064 5.886999 6.000231 6.286839 6.790161 6.916563 2.492710 3.217708 4.754435 5.219306 5.426585 6.241192 4.405029 4.841623 3.490373 3.083499 0.000000 6.677236 6.491169 7.609694 7.517004 8.205179 8.702327 7.786680 8.527904 8.963633 8.678965 9.500834 8.642366 8.156398 9.385668 9.923429 9.569096 5.733840 5.954581 6.615425 7.317510 6.879870 8.210073 6.928228 7.473475 5.723107 5.122160 3.363537 0.000000 7.966277 7.876537 8.911441 8.867752 9.325607 9.944623 9.121981 9.861942 10.127509 9.707751 10.744901 9.971882 9.448730 10.692775 11.044254 10.871480 7.100838 7.293959 7.783162 8.566521 7.922654 9.436256 8.266350 8.842628 6.954024 6.284007 4.691978 1.398568 0.000000 8.316293 8.564659 9.272234 9.410116 9.351062 10.163062 9.975349 10.437114 10.193586 9.608179 10.977691 10.691853 10.395458 11.176865 11.027190 11.595778 7.689227 7.999678 8.530813 9.415930 8.630789 10.346630 9.091806 9.703669 7.606800 6.814451 5.226815 2.421977 1.395529 0.000000 7.484600 8.051146 8.430192 8.739872 8.263787 9.194908 9.659518 9.804967 9.113223 8.454718 10.020672 10.223482 10.207397 10.455710 9.886006 11.144251 7.094282 7.556648 8.260027 9.174985 8.416965 10.174746 8.759912 9.374319 7.198492 6.338233 4.684794 2.797988 2.418060 1.395580 0.000000 6.091851 6.703163 7.037438 7.365213 6.968697 7.830519 8.413039 8.461862 7.793730 7.243023 8.669468 8.933055 9.028463 9.113596 8.609357 9.879545 5.725890 6.275220 7.172963 8.024539 7.446353 9.053028 7.513009 8.098546 6.019259 5.188979 3.353790 2.429419 2.798573 2.422302 1.398497 0.000000 5.630714 5.822918 6.581097 6.683984 6.958698 7.570810 7.402867 7.766156 7.732194 7.397108 8.398547 8.080615 7.939626 8.538069 8.655705 9.041018 4.932871 5.369402 6.282833 7.027749 6.627132 8.015257 6.511653 7.066635 5.189613 4.488216 2.461545 1.387068 2.395915 2.765322 2.395609 1.387201 0.000000 6.657197 6.121180 7.546526 7.274674 8.434485 8.744110 7.214619 8.230876 9.136066 9.001188 9.511173 8.197948 7.483043 9.162648 10.145583 9.109338 5.501640 5.587676 6.200685 6.768352 6.511532 7.584719 6.402677 6.895826 5.435167 5.003117 3.373980 1.093337 2.168085 3.414981 3.891315 3.418772 2.162724 0.000000 8.832875 8.542999 9.764721 9.613683 10.307056 10.855163 9.608387 10.560950 11.098060 10.715851 11.638271 10.552840 9.826745 11.437046 12.038725 11.422741 7.847026 7.929277 8.271897 9.009929 8.361442 9.802806 8.789247 9.348200 7.574406 6.976463 5.520868 2.161221 1.093264 2.160862 3.408856 3.891835 3.389327 2.495723 0.000000 9.389985 9.651317 10.345986 10.492472 10.347563 11.209743 11.017023 11.504194 11.204988 10.554048 12.019118 11.742457 11.404350 12.234315 12.010418 12.629007 8.779689 9.061201 9.495028 10.411406 9.528701 11.322079 10.138306 10.763348 8.620036 7.813184 6.319178 3.411383 2.159534 1.092368 2.159548 3.411578 3.857689 4.316929 2.488095 0.000000 8.046608 8.828338 8.970364 9.402458 8.540054 9.604577 10.503332 10.465843 9.400451 8.616808 10.422703 10.973618 11.097387 11.039247 10.084865 11.882112 7.836313 8.356226 9.058800 10.021131 9.182125 11.041452 9.603716 10.230133 7.971061 7.063214 5.509864 3.891205 3.408860 2.160956 1.093218 2.160731 3.388853 4.984529 4.311365 2.488207 0.000000 5.570399 6.514810 6.484588 6.993342 6.146897 7.129989 8.372149 8.108998 6.972478 6.354056 7.975539 8.734584 9.090775 8.660839 7.722583 9.680854 5.486876 6.179930 7.218785 8.067897 7.538045 9.132034 7.483675 8.053280 5.976625 5.123737 3.356707 3.418764 3.891880 3.415364 2.168264 1.093317 2.162874 4.318980 4.985141 4.317173 2.495423 0.000000 1.394190 3.870329 2.419593 3.691198 1.397086 2.805762 6.213696 4.970627 2.421962 2.161876 3.898877 6.096640 7.258109 5.287374 3.410308 7.079380 2.744074 3.459776 4.941206 5.307910 5.630561 6.273191 4.501241 4.872111 3.789830 3.612401 3.924323 7.035524 8.214275 8.373886 7.403830 6.064953 5.867311 7.185033 9.150442 9.404269 7.820478 5.386926 0.000000 2.164329 4.447209 3.419216 4.548609 2.156506 3.900280 6.861881 5.890813 3.408961 2.480858 4.993352 6.917892 7.856645 6.300802 4.306289 7.943433 3.046455 3.384730 4.459744 5.089596 4.988637 6.095580 4.518159 5.094843 3.313822 2.923744 3.783488 6.599014 7.711426 7.833648 6.882300 5.602843 5.453497 6.802252 8.643107 8.836206 7.288807 4.965795 1.094724 0.000000 3.871860 1.396087 3.692645 2.422883 6.212449 4.971759 1.398746 2.807035 6.097613 7.256618 5.286680 2.421631 2.163990 3.900053 7.080599 3.410159 2.740062 3.411263 5.355379 4.720973 6.405076 5.288160 3.431232 2.871839 4.671645 5.193693 4.066665 6.660024 8.031846 8.889475 8.570423 7.303608 6.253590 6.097984 8.551696 9.949926 9.437820 7.291355 5.246657 5.750044 0.000000 4.445141 2.164442 4.547342 3.421258 6.857492 5.889824 2.160907 3.901966 6.916407 7.851750 6.298704 3.410794 2.487553 4.994923 7.942299 4.309009 3.038542 3.329519 4.987813 4.379118 5.977655 4.909012 3.263594 2.846679 4.430336 4.964120 3.940023 6.115996 7.470131 8.449724 8.286796 7.094852 5.914012 5.422013 7.886569 9.486706 9.227129 7.238030 5.746659 6.069515 1.095288 0.000000 C21H17BIN2(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 0 417.95356999999984 AuxInfo=1/0/N:30,29,31,9,12,5,7,28,32,6,8,39,41,19,20,33,3,4,1,2,18,17,27,25,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,23.2/rA:42nC3C3C3C3C3C3C3C3C3HHC3HHHHB4C3C3C3HHNHNHI2C3C3C3C3C3C3HHHHHC3HC3H/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s17;;s19;s19;s20;s18s20;s23;s18s19;s25;s17;;s28;s29;s30;s31;s27s28s32;s28;s29;s30;s31;s32;s1s5;s39;s2s7;s41;/rC:-1.806,-.986,-.9114;-2.0925,.4823,1.0731;-2.8278,-1.4776,-.0657;-3.0027,-.6008,1.1145;-2.218,-2.8356,-2.4177;-3.5297,-2.6372,-.3899;-3.0376,1.3069,3.1464;-3.9124,-.7294,2.1619;-3.2197,-3.3147,-1.5709;-1.9815,-3.3758,-3.3376;-4.3157,-3.0174,.2678;-3.9262,.231,3.1769;-3.0519,2.0458,3.9513;-4.6127,-1.568,2.195;-3.7631,-4.2256,-1.8327;-4.6356,.1364,4.0025;-1.2163,.3386,-.2474;-1.1291,1.6357,-1.16;-.5936,3.135,-2.7442;-1.6538,3.6308,-2.0531;-.0302,3.5491,-3.574;-2.2037,4.5594,-2.1646;-1.9558,2.6916,-1.0892;-2.695,2.7377,-.394;-.2992,1.9137,-2.1772;.4931,1.3134,-2.3891;1.1853,-.0801,.273;4.391,.7351,.8833;5.7819,.596,.9279;6.385,-.575,.4668;5.6013,-1.6126,-.04;4.2096,-1.4837,-.0893;3.6339,-.3103,.3755;3.9139,1.6494,1.2463;6.3965,1.4071,1.3274;7.4717,-.6802,.5041;6.0743,-2.5306,-.3985;3.5915,-2.2949,-.4833;-1.5135,-1.6752,-2.0876;-.7177,-1.323,-2.7516;-2.1204,1.4303,2.0976;-1.4058,2.2603,2.0987; 0.2529780 0.1114939 0.1070978 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= 1142 1142 1142 1142 1142 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1242.13570970407 -1242.25072587577 -0.115016171700 -1242.60550911434 -0.354783238570 -1242.60634752517 -0.000838410836 -1242.60639635355 -0.000048828375 -1242.60640424730 -0.000007893751 -1242.60640525462 -0.000001007323 -1242.60640550941 -0.000000254787 -1242.60640556703 -0.000000057624 -1242.60640559158 -0.000000024548 -1242.60640560697 -0.000000015386 -1242.60640561468 -0.000000007713 -1242.60640561884 -0.000000004157 -1242.60640561929 -0.000000000448 -1242.60640561944 -0.000000000151 -1242.60640561950 -0.000000000060 -1242.60640561944 0.000000000062 -1242.60640561944 0.000000000000 -1242.60640562 18 0.7875 1.053070727935e+03 -7.222346308287e+03 2.728169726411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570063580 LenY= 1568674718 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. 0.7875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C C C C H H C H H H H B C C C H H N H N H I C C C C C C H H H H H C H C H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 -0.00966 -0.00322 0.00390 0.00429 -0.00312 -0.00237 -0.00302 -0.00200 0.00241 0.00021 0.00026 0.00242 0.00020 0.00031 -0.00055 -0.00056 0.03630 -0.01112 -0.00055 -0.00032 -0.00011 0.00006 0.01227 -0.00036 0.00216 -0.00035 0.00147 0.00077 0.02483 -0.00335 0.02519 0.00154 0.33029 0.00513 0.00165 0.00061 0.00165 0.00520 0.00259 -0.00060 0.00240 -0.00057 -10.85451 -3.61982 4.38761 4.82593 -3.50988 -2.66616 -3.39036 -2.25197 2.70872 0.92781 1.15953 2.71739 0.90822 1.36748 -2.46600 -2.48279 52.06286 -12.49870 -0.61766 -0.35906 -0.50292 0.25706 3.96411 -1.62857 0.69869 -1.54546 1.32820 0.86102 27.90853 -3.76811 28.31979 1.72611 371.30748 22.92513 7.35752 2.70450 7.39001 23.22894 2.91534 -2.69044 2.70238 -2.56117 -3.87316 -1.29164 1.56561 1.72201 -1.25241 -0.95135 -1.20977 -0.80356 0.96654 0.33107 0.41375 0.96963 0.32408 0.48795 -0.87993 -0.88592 18.57732 -4.45985 -0.22040 -0.12812 -0.17945 0.09172 1.41449 -0.58112 0.24931 -0.55146 0.47394 0.30724 9.95846 -1.34455 10.10521 0.61592 132.49174 8.18026 2.62535 0.96503 2.63694 8.28866 1.04026 -0.96002 0.96428 -0.91389 -3.62067 -1.20744 1.46355 1.60976 -1.17077 -0.88934 -1.13090 -0.75118 0.90353 0.30949 0.38678 0.90642 0.30295 0.45614 -0.82257 -0.82817 17.36630 -4.16912 -0.20603 -0.11977 -0.16776 0.08574 1.32229 -0.54323 0.23306 -0.51551 0.44304 0.28721 9.30928 -1.25691 9.44647 0.57577 123.85485 7.64700 2.45420 0.90212 2.46504 7.74834 0.97245 -0.89744 0.90142 -0.85431 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -0.015652 -0.017204 -0.003409 -0.005865 -0.002266 -0.004148 -0.001018 -0.003632 0.008544 0.000133 -0.000206 0.008002 0.000419 0.000099 -0.000175 0.000847 0.161516 0.000044 0.001111 0.001219 -0.000301 -0.000068 -0.016769 0.000270 -0.010838 0.000769 -0.051368 0.030325 0.023592 0.024252 0.022999 0.018786 0.641281 -0.004084 0.001614 0.000731 0.000279 -0.005750 0.006997 0.000538 0.006984 0.000093 0.012587 -0.000420 0.006670 0.007326 0.000463 0.002712 -0.000028 -0.000145 -0.001087 0.000420 0.000657 -0.005107 -0.000609 -0.000733 0.002193 -0.002323 -0.085112 0.014707 -0.002220 0.002349 -0.000180 0.000863 0.020983 0.000023 -0.010723 -0.002064 0.025559 0.024137 -0.021991 0.006894 -0.021131 0.032689 -0.353860 0.008392 0.000478 0.000699 0.002121 0.010086 -0.002796 -0.001679 -0.003066 0.001034 0.003065 0.017624 -0.003261 -0.001462 0.001803 0.001436 0.001046 0.003776 -0.007458 -0.000553 -0.000451 -0.002895 0.000190 0.000634 -0.002018 0.001476 -0.076404 -0.014751 0.001109 -0.003569 0.000481 -0.000795 -0.004214 -0.000293 0.021561 0.001295 0.025808 -0.054462 -0.001601 -0.031146 -0.001868 -0.051474 -0.287421 -0.004308 -0.002091 -0.001430 -0.002399 -0.004336 -0.004201 0.001141 -0.003918 -0.001127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.013446 0.019127 -0.018513 -0.018683 0.011077 0.010369 0.009178 0.009192 -0.022324 0.001198 0.000879 -0.022004 0.000250 0.000294 0.001522 -0.000808 -0.047587 0.010664 0.002855 0.002755 0.000314 -0.000741 0.023260 -0.002260 0.009865 -0.001398 0.015621 0.036938 -0.001006 -0.002406 -0.007406 -0.036619 -0.097801 0.005659 0.003973 0.000001 -0.004066 -0.003583 -0.020842 0.000591 -0.023256 0.000574 -0.018717 -0.020641 0.017503 0.014670 -0.008217 -0.008240 -0.010168 -0.010461 0.021039 0.000250 0.000041 0.020724 -0.001182 -0.001081 0.001827 -0.002162 0.066107 -0.010924 0.005421 -0.000292 -0.000250 0.000226 0.019147 -0.002097 0.020485 -0.000094 -0.016531 0.019644 0.001550 0.003881 -0.001151 -0.012445 0.030817 0.003045 0.002097 0.000103 -0.001481 -0.001049 0.022793 -0.000444 0.018910 -0.000226 0.010452 0.005679 -0.021742 -0.024531 0.007821 0.007734 0.007758 0.006434 -0.015710 0.000421 0.000840 -0.017282 0.000007 0.000294 0.000644 -0.001123 -0.012067 -0.001326 0.001420 -0.001311 -0.001205 -0.000712 0.034693 0.000841 0.016252 -0.001696 0.001787 0.041002 -0.011037 0.020141 -0.010894 0.046562 -0.043588 0.007141 0.001868 0.001146 0.001913 0.007498 -0.015886 0.000270 -0.016465 0.001239 0.7913 -0.3456 0.5044 -0.6038 -0.3114 0.7338 0.0965 0.8852 0.4551 -0.0335 0.014 0.0194 -4.489 1.883 2.607 -1.602 0.672 0.93 -1.498 0.628 0.87 1 C 13 0.8081 -0.4723 0.352 0.3652 0.8706 0.3297 -0.4622 -0.1379 0.876 -0.0374 0.0098 0.0276 -5.015 1.309 3.706 -1.79 0.467 1.323 -1.673 0.437 1.236 2 C 13 -0.442 0.3459 0.8276 0.7361 0.6672 0.1142 -0.5127 0.6597 -0.5495 -0.0217 -0.0175 0.0392 -2.911 -2.345 5.256 -1.039 -0.837 1.876 -0.971 -0.782 1.753 3 C 13 0.1473 0.6869 0.7117 0.8762 0.2432 -0.4161 -0.4589 0.6849 -0.566 -0.0221 -0.018 0.0401 -2.966 -2.418 5.383 -1.058 -0.863 1.921 -0.989 -0.806 1.796 4 C 13 0.6487 -0.5831 0.4891 -0.4714 0.1967 0.8597 0.5975 0.7882 0.1473 -0.0184 0.0081 0.0103 -2.472 1.087 1.385 -0.882 0.388 0.494 -0.824 0.362 0.462 5 C 13 0.6872 -0.5279 0.499 -0.611 -0.0485 0.7901 0.3929 0.8479 0.3559 -0.0181 0.0073 0.0108 -2.428 0.984 1.444 -0.866 0.351 0.515 -0.81 0.328 0.482 6 C 13 0.6237 -0.5523 0.5532 0.3129 0.8249 0.4708 0.7163 0.1206 -0.6873 -0.0182 0.0079 0.0103 -2.437 1.058 1.38 -0.87 0.377 0.492 -0.813 0.353 0.46 7 C 13 0.6926 -0.5309 0.4883 0.4277 0.8474 0.3147 -0.5809 -0.0091 0.8139 -0.0181 0.0069 0.0112 -2.423 0.924 1.499 -0.864 0.33 0.535 -0.808 0.308 0.5 8 C 13 -0.5365 0.0597 0.8418 0.4879 0.8358 0.2517 0.6886 -0.5457 0.4776 -0.022 -0.0188 0.0408 -2.95 -2.529 5.479 -1.053 -0.902 1.955 -0.984 -0.844 1.828 9 C 13 0.6788 -0.6771 0.2841 -0.3572 0.0335 0.9334 0.6416 0.7351 0.2191 -0.001 -6.0E-4 0.0016 -0.511 -0.338 0.849 -0.182 -0.121 0.303 -0.17 -0.113 0.283 10 H 1 0.5024 -0.558 0.6605 0.7475 -0.1038 -0.6562 0.4347 0.8234 0.3649 -0.0011 -4.0E-4 0.0015 -0.602 -0.195 0.797 -0.215 -0.069 0.284 -0.201 -0.065 0.266 11 H 1 0.3699 0.853 0.3682 -0.6378 -0.0551 0.7682 0.6756 -0.519 0.5237 -0.0221 -0.0189 0.041 -2.967 -2.531 5.498 -1.059 -0.903 1.962 -0.99 -0.844 1.834 12 C 13 0.6256 -0.4458 0.6403 0.2417 0.8911 0.3842 0.7418 0.0856 -0.6652 -0.001 -5.0E-4 0.0015 -0.518 -0.287 0.804 -0.185 -0.102 0.287 -0.173 -0.096 0.268 13 H 1 -0.5529 0.7015 -0.4497 0.5648 0.7123 0.4167 -0.6127 0.0236 0.79 -0.0012 -3.0E-4 0.0015 -0.615 -0.175 0.79 -0.219 -0.063 0.282 -0.205 -0.058 0.264 14 H 1 -0.5413 0.053 0.8392 0.6769 -0.5647 0.4722 0.4989 0.8236 0.2698 -0.0032 -2.0E-4 0.0033 -1.684 -0.091 1.775 -0.601 -0.032 0.633 -0.562 -0.03 0.592 15 H 1 0.3729 0.8476 0.3776 0.673 -0.5272 0.5188 -0.6388 -0.0607 0.767 -0.0032 -2.0E-4 0.0034 -1.696 -0.1 1.796 -0.605 -0.036 0.641 -0.566 -0.033 0.599 16 H 1 0.2625 0.889 -0.3751 -0.1529 0.4221 0.8935 0.9527 -0.1772 0.2468 -0.0941 -0.0934 0.1875 -16.107 -15.994 32.101 -5.747 -5.707 11.455 -5.373 -5.335 10.708 17 B 11 0.5041 -0.1188 0.8554 0.696 -0.5306 -0.4838 0.5113 0.8393 -0.1848 -0.021 -5.0E-4 0.0215 -2.819 -0.066 2.884 -1.006 -0.023 1.029 -0.94 -0.022 0.962 18 C 13 0.7043 -0.4777 -0.5252 0.1559 0.8258 -0.542 0.6926 0.2998 0.656 -0.0049 -0.0026 0.0075 -0.653 -0.351 1.004 -0.233 -0.125 0.358 -0.218 -0.117 0.335 19 C 13 -0.0725 0.2364 0.9689 0.786 -0.5845 0.2014 0.6139 0.7762 -0.1435 -0.0039 -9.0E-4 0.0048 -0.519 -0.121 0.64 -0.185 -0.043 0.228 -0.173 -0.04 0.214 20 C 13 -0.1292 0.8005 0.5852 0.9684 -0.0251 0.2482 -0.2134 -0.5988 0.7719 -0.0011 -4.0E-4 0.0015 -0.593 -0.199 0.792 -0.212 -0.071 0.283 -0.198 -0.066 0.264 21 H 1 0.0629 0.3675 0.9279 0.8953 0.3902 -0.2152 -0.4411 0.8442 -0.3045 -0.0011 -4.0E-4 0.0015 -0.566 -0.238 0.804 -0.202 -0.085 0.287 -0.189 -0.079 0.268 22 H 1 -0.6869 -0.1653 0.7077 -0.6223 0.6367 -0.4553 0.3754 0.7532 0.5402 -0.0309 -0.0266 0.0575 -1.192 -1.024 2.216 -0.425 -0.365 0.791 -0.398 -0.342 0.739 23 N 14 0.7313 0.472 0.4924 -0.0396 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1.84071 1.84534 1.85476 1.86129 1.86652 1.87028 1.88223 1.88636 1.88954 1.89325 1.91788 1.92576 1.93276 1.93697 1.95070 1.96053 1.97058 1.97543 1.98451 2.00213 2.00681 2.02481 2.02765 2.03865 2.04529 2.04685 2.06499 2.07050 2.08195 2.08401 2.09290 2.10292 2.10431 2.11013 2.12042 2.12362 2.12902 2.14373 2.15432 2.16052 2.17519 2.17929 2.18460 2.19731 2.20784 2.21078 2.21263 2.22609 2.22696 2.23740 2.25692 2.28463 2.28692 2.30265 2.30369 2.31917 2.33346 2.34724 2.36193 2.36960 2.37941 2.38075 2.38988 2.39401 2.40670 2.41285 2.42374 2.43012 2.43897 2.44611 2.45263 2.45381 2.46609 2.47235 2.47404 2.47935 2.48666 2.49659 2.50527 2.51126 2.52264 2.53545 2.54454 2.56461 2.58275 2.59717 2.60088 2.60937 2.62178 2.63933 2.64173 2.66029 2.68079 2.69586 2.70771 2.71205 2.72901 2.73417 2.73623 2.73798 2.74901 2.75499 2.76781 2.77188 2.77791 2.79222 2.79782 2.80232 2.80971 2.81162 2.81668 2.81911 2.82132 2.82689 2.83594 2.84233 2.85555 2.86373 2.86494 2.87103 2.87705 2.87996 2.88295 2.89713 2.90500 2.90657 2.91451 2.91734 2.92061 2.92292 2.92699 2.94087 2.94809 2.95658 2.96796 2.97333 2.98153 2.98739 2.99369 2.99966 3.00380 3.00855 3.01168 3.01767 3.02058 3.02883 3.03309 3.03867 3.04264 3.04704 3.05113 3.05157 3.06622 3.07714 3.08137 3.08441 3.08762 3.10074 3.10163 3.10711 3.11593 3.12301 3.12331 3.12809 3.13090 3.13571 3.13666 3.13885 3.14159 3.14430 3.14853 3.15055 3.15405 3.15576 3.16109 3.17059 3.17669 3.17907 3.18144 3.18611 3.19117 3.19436 3.19754 3.19842 3.20552 3.20754 3.20833 3.21670 3.22303 3.22433 3.23669 3.24553 3.24958 3.25280 3.25388 3.25588 3.26182 3.26985 3.27143 3.27347 3.27599 3.28415 3.28816 3.29047 3.29856 3.30396 3.30633 3.31323 3.31752 3.31986 3.32903 3.33100 3.33483 3.34355 3.34497 3.35294 3.37079 3.37408 3.38211 3.38549 3.38918 3.39689 3.40197 3.40483 3.40840 3.41012 3.41556 3.41881 3.42254 3.42742 3.44178 3.44399 3.44789 3.45284 3.45916 3.46521 3.46717 3.47006 3.47372 3.47536 3.48118 3.48685 3.49535 3.50607 3.51098 3.51859 3.52708 3.52864 3.53701 3.54081 3.54399 3.55383 3.56277 3.57165 3.57767 3.58143 3.58783 3.58964 3.59309 3.59339 3.59392 3.59552 3.60806 3.61284 3.61516 3.62497 3.62729 3.63101 3.63610 3.64138 3.64789 3.66207 3.66753 3.67287 3.67774 3.68202 3.68331 3.69045 3.69629 3.70644 3.72075 3.72708 3.73559 3.73953 3.74312 3.74441 3.75083 3.75822 3.75944 3.77739 3.78216 3.78541 3.78960 3.80930 3.81786 3.82421 3.82732 3.82956 3.84240 3.85015 3.85369 3.85499 3.85630 3.86056 3.86174 3.86250 3.86789 3.87323 3.88221 3.89457 3.90365 3.90447 3.90734 3.91093 3.91413 3.92058 3.92145 3.92526 3.92626 3.93101 3.93671 3.94111 3.95405 3.95984 3.96072 3.97324 3.98014 3.98267 3.98635 3.98919 3.99488 3.99776 4.00870 4.01471 4.02728 4.03761 4.04179 4.04830 4.05680 4.06585 4.08245 4.08469 4.08628 4.11276 4.11387 4.12501 4.13511 4.14714 4.15640 4.17606 4.18021 4.18300 4.18867 4.19603 4.19812 4.19991 4.20575 4.21994 4.22968 4.24420 4.25282 4.25999 4.27417 4.27994 4.28109 4.28468 4.28679 4.29108 4.29357 4.29570 4.30002 4.30737 4.31059 4.31908 4.33600 4.33716 4.34117 4.34299 4.34397 4.35520 4.36955 4.37211 4.38033 4.38483 4.39193 4.39407 4.39523 4.39585 4.39609 4.40080 4.40714 4.41414 4.42017 4.43075 4.43584 4.44129 4.44444 4.44600 4.45062 4.45711 4.47651 4.49546 4.50100 4.51850 4.52463 4.52944 4.53932 4.54932 4.55513 4.56849 4.57063 4.62826 4.63614 4.64602 4.64890 4.66654 4.68684 4.69662 4.70509 4.72202 4.72344 4.72412 4.72785 4.73329 4.74216 4.74416 4.75039 4.75434 4.75539 4.76620 4.77438 4.78360 4.79514 4.79951 4.81513 4.81592 4.82632 4.83029 4.84852 4.86039 4.86163 4.86736 4.87225 4.87520 4.87993 4.88482 4.89937 4.92036 4.92249 4.93672 4.95151 4.96411 4.96725 4.97685 4.99419 4.99756 5.00037 5.00620 5.01767 5.02401 5.03724 5.03784 5.04865 5.05198 5.05207 5.07362 5.09414 5.09881 5.12222 5.14826 5.15172 5.17461 5.17944 5.19849 5.24793 5.25118 5.25427 5.25922 5.26037 5.30091 5.31294 5.32882 5.33714 5.34234 5.34982 5.37547 5.38631 5.40284 5.40702 5.41345 5.41424 5.42473 5.43386 5.44224 5.48280 5.48314 5.49281 5.50020 5.50646 5.51318 5.51722 5.54561 5.56311 5.59026 5.60872 5.62874 5.63449 5.63603 5.69756 5.72969 5.73092 5.73303 5.73382 5.76538 5.77418 5.78193 5.78598 5.81317 5.83991 5.84631 5.87794 5.90558 5.91949 5.94460 6.01704 6.07250 6.08275 6.10582 6.11838 6.21543 6.22471 6.22772 6.23930 6.33123 6.48108 6.59304 6.65733 6.72795 6.76100 6.87480 6.97572 15.58727 22.42669 22.81467 22.97473 22.98629 23.17119 23.17331 23.17752 23.23087 23.26039 23.26993 23.28791 23.30615 23.31980 23.36570 23.44849 23.52217 23.55794 23.62849 23.99299 24.00945 24.16825 32.98193 33.04924 34.90885 34.93679 35.23066 43.33578 119.86585 2-A. -2.2695 6.3809 -4.5574 8.1631 -161.6891 -140.7921 -155.6230 -7.0869 -3.7842 -8.5256 -8.9877 11.9093 -2.9215 -7.0869 -3.7842 -8.5256 88.0045 80.0389 -29.6908 -21.2346 3.5525 27.2653 7.4761 43.6496 -49.4584 23.0357 -9409.9560 -2782.8834 -2515.4823 -19.9197 -16.1178 -148.6324 -147.6114 -105.0345 -74.9778 -1915.2077 -2114.3694 -794.8196 5.4187 64.2095 7.2562 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-12-29T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1242.6064056 S2=0.787478 S2-1=0. 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