Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 72 73 365 (5D, 7F) def2SVP 114 114 C1[X(C13H23BIN2)] C1[X(C13H23BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 321.8679699999999 0 2 AuxInfo=1/0/N:31,34,3,5,29,30,2,1,4,9,28,12;15,19,23,14,13/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:3.3,4.3,7.3,8.3,9.3;/rA:40nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHNCCCHHCHHHHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s29;s29;s29;s30s31;s30;s30;s31;s31;s34;s34;/rC:-1.0681,-1.6079,-1.2105;-1.0783,-1.679,1.1147;-2.2282,-.9326,1.1702;-2.8511,-.4803,-.02;-2.2178,-.8596,-1.2302;-.5593,-1.9001,-2.1286;-2.635,-.6879,2.1504;-2.6283,-.5731,-2.1974;.8428,-2.7362,-.0731;1.1633,-3.2423,.9746;1.1711,-3.1794,-1.1465;-.4736,-2.0283,-.057;2.4328,-.5164,-.0067;3.663,1.5594,.0478;4.4866,1.5819,-1.2228;3.8518,1.5494,-2.1208;5.0808,2.5156,-1.2638;5.1887,.7362,-1.2682;2.6155,2.6519,.0924;1.9641,2.6274,-.7942;1.9808,2.5709,.9876;3.111,3.6419,.1192;4.5107,1.5019,1.3012;3.8932,1.4121,2.2073;5.2131,.6555,1.2795;5.106,2.4315,1.39;-.5736,-2.0208,2.0179;-3.9832,.268,-.0022;-4.5859,.8471,-1.1938;-4.7107,.6004,1.2137;-5.61,1.8342,-.633;-5.0682,.0675,-1.8136;-3.8278,1.3451,-1.8196;-6.0195,1.1961,.6951;-4.8778,-.2951,1.8339;-4.1463,1.3283,1.827;-5.1293,2.8086,-.4528;-6.4535,1.9992,-1.3166;-6.4666,1.9079,1.4019;-6.7523,.3927,.52; /usr/local/CompChem/Gaussian/g16/g16 Output=70_tBuI_TS.log chk=70_tBuI_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 14 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 2 0 0 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 3 4 4 5 9 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 29 29 29 30 30 30 31 31 31 34 34 5 6 12 3 12 27 4 7 5 28 8 10 11 12 13 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 31 32 33 34 35 36 34 37 38 39 40 1.3719 1.0897 1.3641 1.372 1.364 1.0897 1.4175 1.0891 1.4176 1.3571 1.0891 1.2068 1.2068 1.4948 2.7313 2.4136 1.5143 1.5142 1.5143 1.1002 1.1074 1.1001 1.1004 1.1004 1.1074 1.1002 1.1001 1.1074 1.4555 1.4554 1.5289 1.1066 1.102 1.5286 1.102 1.1066 1.5293 1.1014 1.0982 1.0982 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 10 10 10 11 11 12 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 4 4 29 28 28 28 31 31 32 28 28 28 34 34 35 29 29 29 34 34 37 30 30 30 31 31 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 6 12 12 12 27 27 4 7 7 5 28 28 4 8 8 11 12 13 12 13 13 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 121.7009 123.0592 115.2373 123.0692 121.6852 115.2375 120.5284 118.1476 121.3174 115.7894 122.1099 122.1007 120.5373 118.1685 121.2933 123.0882 115.0323 99.5043 115.0275 99.3079 97.324 117.0128 121.3805 121.3976 105.7277 105.5796 105.7446 112.9703 112.9918 112.9727 111.7522 109.5984 111.7369 107.7124 108.1653 107.7098 111.6978 111.7052 109.6436 108.2046 107.7137 107.7129 111.753 111.7359 109.597 108.168 107.712 107.7091 123.6467 123.633 112.7096 103.5294 111.0186 111.0883 111.6179 112.1714 107.4644 103.5086 111.1243 110.9951 112.1934 111.618 107.4512 103.2102 109.8063 112.5291 110.1162 113.4284 107.7083 103.1761 112.5119 109.8409 113.4187 110.1442 107.7086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 13 13 14 14 31 31 -1 -2 175.0468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7358 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 6 6 12 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 28 28 3 3 5 5 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 4 4 4 30 30 30 4 4 4 29 29 29 28 28 28 32 32 32 33 33 33 28 28 28 35 35 35 36 36 36 29 29 29 37 37 37 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 5 5 5 5 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 4 8 4 8 2 9 2 9 4 7 4 7 1 9 1 9 5 28 5 28 1 8 1 8 29 30 29 30 1 2 1 2 1 2 15 19 23 15 19 23 15 19 23 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 30 39 40 30 39 40 30 39 40 -179.276 1.052 0.1109 -179.561 0.384 -174.432 179.8074 4.9914 -0.0727 -179.1479 178.8452 -0.2301 -0.4033 174.4117 -179.3853 -4.5703 0.5505 -179.4986 179.5961 -0.453 -0.5687 179.0928 179.4804 -0.8581 174.4708 -4.25 -5.5814 175.6978 -168.7761 16.6353 -16.7699 168.6414 87.1152 -87.4734 124.7912 -115.9647 3.38 -1.9757 117.2684 -123.3869 -118.5579 0.6862 120.0309 60.6349 179.9607 -60.7266 -54.3523 64.9734 -175.7138 175.8311 -64.8432 54.4696 -60.6759 60.6751 -179.9986 54.4002 175.7512 -64.9225 -175.7735 -54.4225 64.9039 -60.6419 60.723 -179.9667 -175.8279 -54.463 64.8473 54.3567 175.7216 -64.9681 -167.4016 72.7044 -46.8176 11.4438 -108.4502 132.0279 -169.2002 -48.5841 70.9296 11.9542 132.5703 -107.916 -30.0188 87.3699 -152.6699 89.465 -153.1464 -33.1861 -149.8654 -32.4767 87.4835 -30.3098 -152.918 87.109 -150.198 87.1938 -32.7793 89.1338 -33.4744 -153.4475 37.4314 159.4318 -79.7737 -79.7391 42.2613 163.0559 159.4804 -78.5192 42.2754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 383 A 365 A 628 383 1374.2307662100 40 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 22 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05056 0.00006 0.00238 0.00263 0.00311 0.00351 0.00360 0.00361 0.00465 0.01044 0.01340 0.01494 0.01814 0.01895 0.02036 0.02069 0.02147 0.02176 0.02221 0.02290 0.02310 0.02547 0.02598 0.02802 0.02827 0.03641 0.03871 0.04037 0.04105 0.04322 0.04323 0.04411 0.04456 0.04508 0.04567 0.04576 0.04613 0.04652 0.04692 0.05005 0.05061 0.05451 0.06110 0.06205 0.06538 0.07081 0.07437 0.07860 0.09229 0.09491 0.09772 0.10154 0.10267 0.10522 0.11428 0.11974 0.11986 0.12050 0.12326 0.12392 0.12863 0.13999 0.14285 0.14301 0.14726 0.16194 0.16278 0.17523 0.18801 0.19001 0.20470 0.20491 0.23222 0.23437 0.24049 0.24107 0.25148 0.26320 0.26637 0.29447 0.30031 0.30206 0.30232 0.31665 0.32051 0.32332 0.32766 0.32776 0.33221 0.33490 0.33551 0.33921 0.34077 0.34350 0.34519 0.34564 0.34586 0.34635 0.34728 0.34753 0.34858 0.35446 0.35552 0.36463 0.37285 0.37350 0.37426 0.38914 0.40059 0.45169 0.47135 0.48061 0.54934 0.55934 1.770122243e-12 -2.69502340e-08 Linear search 1 2 3 0.00543679 0.00001633 0.00000000 0.00000927 0.00000003 0.00000003 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 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 2.59260 2.05914 2.57769 2.59268 2.57764 2.05916 2.67866 2.05809 2.67880 2.56457 2.05814 2.28050 2.28051 2.82459 5.16194 4.56110 2.86161 2.86153 2.86159 2.07915 2.09268 2.07884 2.07942 2.07940 2.09268 2.07913 2.07884 2.09270 2.75057 2.75023 2.88912 2.09111 2.08242 2.88860 2.08255 2.09114 2.88992 2.08127 2.07536 2.07534 2.08141 2.12408 2.14779 2.01127 2.14797 2.12380 2.01128 2.10361 2.06206 2.11739 2.02090 2.13123 2.13105 2.10377 2.06243 2.11697 2.14835 2.00772 1.73661 2.00762 1.73321 1.69855 2.04226 2.11844 2.11882 1.84534 1.84276 1.84561 1.97168 1.97206 1.97170 1.95043 1.91287 1.95017 1.87994 1.88783 1.87991 1.94952 1.94960 1.91366 1.88851 1.87995 1.87994 1.95044 1.95016 1.91284 1.88788 1.87992 1.87989 2.15803 2.15782 1.96715 1.80694 1.93763 1.93885 1.94811 1.95775 1.87561 1.80656 1.93949 1.93723 1.95814 1.94810 1.87539 1.80137 1.91649 1.96399 1.92190 1.97969 1.87986 1.80077 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2.14797 2.12380 2.01128 2.10361 2.06206 2.11739 2.02090 2.13123 2.13105 2.10377 2.06243 2.11697 2.14835 2.00772 1.73663 2.00762 1.73320 1.69854 2.04226 2.11844 2.11882 1.84534 1.84275 1.84561 1.97169 1.97205 1.97170 1.95043 1.91287 1.95017 1.87994 1.88783 1.87990 1.94952 1.94960 1.91366 1.88851 1.87995 1.87995 1.95045 1.95015 1.91285 1.88788 1.87993 1.87989 2.15803 2.15782 1.96715 1.80694 1.93763 1.93885 1.94811 1.95775 1.87561 1.80656 1.93949 1.93723 1.95814 1.94810 1.87539 1.80137 1.91649 1.96399 1.92190 1.97969 1.87986 1.80077 1.96370 1.91708 1.97953 1.92238 1.87987 3.05501 3.13703 -3.12895 0.01836 0.00193 -3.13395 0.00669 -3.04427 3.13820 0.08724 -0.00129 -3.12672 3.12142 -0.00401 -0.00701 3.04393 -3.13084 -0.07990 0.00961 -3.13282 3.13452 -0.00791 -0.00992 3.12578 3.13252 -0.01497 3.04508 -0.07415 -0.09741 3.06654 -2.94630 0.28990 -0.29310 2.94310 1.51994 -1.52705 2.16244 -2.03929 0.04336 -0.05010 2.03135 -2.16919 -2.08481 -0.00336 2.07929 1.05835 3.14098 -1.05979 -0.94863 1.13401 -3.06676 3.06893 -1.13162 0.95080 -1.05890 1.05906 -3.14149 0.94963 3.06759 -1.13296 -3.06775 -0.94980 1.13284 -1.05836 1.05983 -3.14097 -3.06879 -0.95060 1.13178 0.94878 3.06697 -1.13384 -2.92181 1.26882 -0.81722 0.19961 -1.89295 2.30419 -2.95302 -0.84788 1.23803 0.20874 2.31388 -1.88339 -0.52384 1.52500 -2.66449 1.56155 -2.67280 -0.57910 -2.61555 -0.56671 1.52698 -0.52904 -2.66896 1.52030 -2.62148 1.52179 -0.57214 1.55564 -0.58428 -2.67820 0.65327 2.78258 -1.39235 -1.39176 0.73755 2.84581 2.78342 -1.37046 0.73780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.025455 0.005437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347414e-08 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 1 1 1 2 2 2 3 3 4 4 5 9 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 29 29 29 30 30 30 31 31 31 34 34 5 6 12 3 12 27 4 7 5 28 8 10 11 12 13 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 31 32 33 34 35 36 34 37 38 39 40 1.3719 1.0897 1.3641 1.372 1.364 1.0897 1.4175 1.0891 1.4176 1.3571 1.0891 1.2068 1.2068 1.4947 2.7316 2.4136 1.5143 1.5143 1.5143 1.1002 1.1074 1.1001 1.1004 1.1004 1.1074 1.1002 1.1001 1.1074 1.4555 1.4554 1.5289 1.1066 1.102 1.5286 1.102 1.1066 1.5293 1.1014 1.0982 1.0982 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 10 10 10 11 11 12 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 4 4 29 28 28 28 31 31 32 28 28 28 34 34 35 29 29 29 34 34 37 30 30 30 31 31 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 6 12 12 12 27 27 4 7 7 5 28 28 4 8 8 11 12 13 12 13 13 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 121.7007 123.0594 115.2373 123.0695 121.6847 115.2377 120.528 118.1476 121.3178 115.7893 122.1107 122.1 120.5371 118.1686 121.2935 123.0915 115.0336 99.5006 115.0281 99.3055 97.3197 117.013 121.3777 121.3996 105.73 105.5824 105.7455 112.9691 112.9906 112.97 111.7511 109.5994 111.7366 107.7124 108.1649 107.7107 111.6991 111.704 109.6447 108.2037 107.7135 107.7128 111.752 111.7357 109.5979 108.1677 107.7117 107.71 123.6458 123.6339 112.7096 103.5301 111.0183 111.0878 111.6184 112.1709 107.4645 103.5083 111.1244 110.9951 112.193 111.618 107.4517 103.2109 109.8067 112.5284 110.1165 113.4279 107.708 103.1764 112.5117 109.8408 113.4186 110.1443 107.7087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 14 31 -1 175.0417 -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 6 6 12 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 28 28 3 3 5 5 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 4 4 4 30 30 30 4 4 4 29 29 29 28 28 28 32 32 32 33 33 33 28 28 28 35 35 35 36 36 36 29 29 29 37 37 37 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 5 5 5 5 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 4 8 4 8 2 9 2 9 4 7 4 7 1 9 1 9 5 28 5 28 1 8 1 8 29 30 29 30 1 2 1 2 1 2 15 19 23 15 19 23 15 19 23 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 30 39 40 30 39 40 30 39 -179.2755 1.0521 0.1107 -179.5617 0.3831 -174.4246 179.8058 4.9981 -0.074 -179.148 178.8441 -0.2299 -0.4017 174.4048 -179.3839 -4.5774 0.5506 -179.4978 179.5949 -0.4535 -0.5682 179.0939 179.4802 -0.8577 174.4707 -4.2485 -5.5807 175.7 -168.808 16.6122 -16.791 168.6291 87.0894 -87.4904 124.3073 -116.4402 2.8937 -2.4618 116.7908 -123.8753 -119.0427 0.2098 119.5438 60.6425 179.9681 -60.7175 -54.3489 64.9768 -175.7088 175.8404 -64.8339 54.4805 -60.6687 60.6812 -179.9926 54.4112 175.7612 -64.9126 -175.7677 -54.4177 64.9085 -60.645 60.7186 -179.9695 -175.8337 -54.4701 64.8418 54.3561 175.7197 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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 Grimme-D2 -0.0291506184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.8679699999999 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AuxInfo=1/0/N:31,34,3,5,29,30,2,1,4,9,28,12;15,19,23,14,13/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:3.3,4.3,7.3,8.3,9.3;/rA:40nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHNCCCHHCHHHHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s29;s29;s29;s30s31;s30;s30;s31;s31;s34;s34;/rC:1.0678,-1.6077,1.2106;1.0785,-1.6798,-1.1145;2.2283,-.9333,-1.1701;2.8509,-.4803,.02;2.2174,-.8592,1.2302;.5588,-1.8995,2.1288;2.6353,-.6889,-2.1503;2.6276,-.5722,2.1975;-.8428,-2.7366,.0734;-1.1633,-3.2427,-.9742;-1.1711,-3.1796,1.1469;.4736,-2.0287,.0572;-2.4328,-.5165,.0068;-3.6627,1.5596,-.048;-4.4955,1.5768,1.2166;-3.8672,1.5407,2.1191;-5.09,2.5102,1.2572;-5.1977,.7309,1.2535;-2.6149,2.6524,-.0804;-1.9699,2.6242,.8106;-1.9738,2.5751,-.9714;-3.1103,3.6424,-.1066;-4.5012,1.5073,-1.3078;-3.8771,1.4214,-2.2098;-5.2037,.6608,-1.2948;-5.096,2.4372,-1.3969;.5741,-2.022,-2.0177;3.9829,.2681,.0022;4.5853,.8478,1.1937;4.7106,.6001,-1.2136;5.6095,1.8346,.6327;5.0674,.0684,1.8139;3.827,1.346,1.819;6.0193,1.196,-.695;4.8779,-.2956,-1.8335;4.1463,1.3277,-1.8273;5.1288,2.8089,.452;6.4528,1.9999,1.3165;6.4665,1.9076,-1.402;6.7521,.3927,-.5194; 0.6311534 0.1297892 0.1180610 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= 375 375 375 375 375 MxSgAt= 40 MxSgA2= 40. 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= 375 375 375 375 375 MxSgAt= 40 MxSgA2= 40. 1 0.8027 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12145 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 1.42D-01 1.64D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 1.91D-02 5.14D-02. 117 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 6.06D-04 5.85D-03. 117 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 1.91D-05 1.23D-03. 117 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 2.75D-07 5.00D-05. 117 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 2.35D-09 5.35D-06. 117 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 1.91D-11 5.40D-07. 61 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 1.59D-13 4.49D-08. 12 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 1.28D-15 3.49D-09. 1 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 3.77D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 893 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 346.286 -21.586 249.202 0.785 -1.046 205.052 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 C C C C C H H H B H H N I C C H H H C H H H C H H H H N C C C H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 14 13 13 13 1 1 13 1 1 1 1 1 1 0.03213 0.03214 -0.02289 0.02680 -0.02272 -0.00246 0.00103 0.00103 0.06988 -0.00530 -0.00535 -0.05279 0.00028 0.20219 -0.01427 0.00121 0.00718 0.00125 -0.01467 0.00117 0.00118 0.00687 -0.01425 0.00122 0.00125 0.00720 -0.00245 0.01754 -0.00320 -0.00324 0.00011 0.00162 0.00095 0.00005 0.00098 0.00160 -0.00000 0.00004 0.00004 0.00000 36.11910 36.12749 -25.73648 30.12568 -25.54438 -10.97859 4.62114 4.61434 100.23570 -23.67265 -23.89469 -17.05724 0.25198 227.29969 -16.04776 5.42459 32.09348 5.57612 -16.49431 5.24412 5.25758 30.68649 -16.02169 5.44076 5.58333 32.16458 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-0.000000138 -0.000001705 -0.000000147 0.000000603 -0.000000877 0.000000443 0.000000093 -0.000000570 0.000000441 0.000000200 -0.000000585 -0.000000242 0.000000502 -0.000000961 0.000021382 0.000005011 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8026 0.8027 0.8026 0.8027 0.8027 0.8026 0.8027 0.8027 0.8027 0.8027 0.8027 0.8022 0.8027 0.8027 0.8027 0.8027 0.8027 0.8027 0.8027 0.8027 open 1 0 1 -940.691360420650 -940.691433576620 -0.000073155970 -940.692631146007 -0.001197569386 -940.692640600338 -0.000009454331 -940.692640728957 -0.000000128620 -940.692640759052 -0.000000030094 -940.692640762654 -0.000000003603 -940.692640763962 -0.000000001308 -940.692640764258 -0.000000000296 -940.692640764429 -0.000000000171 -940.692640764556 -0.000000000127 -940.692640764631 -0.000000000075 -940.692640764669 -0.000000000038 -940.692640764647 0.000000000022 -940.692640764683 -0.000000000036 -940.692640765 15 0.8027 7.487557291274e+02 -4.865639540759e+03 1.801981548992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424862 LenY= 3145277732 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. 0.8027 (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 C C C C C H H H B H H N I C C H H H C H H H C H H H H N C C C H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 14 13 13 13 1 1 13 1 1 1 1 1 1 0.03214 0.03215 -0.02290 0.02681 -0.02273 -0.00246 0.00103 0.00103 0.06987 -0.00530 -0.00535 -0.05280 0.00028 0.20214 -0.01426 0.00121 0.00718 0.00125 -0.01466 0.00117 0.00118 0.00686 -0.01425 0.00122 0.00125 0.00719 -0.00245 0.01755 -0.00320 -0.00324 0.00011 0.00162 0.00095 0.00005 0.00098 0.00160 -0.00000 0.00004 0.00004 0.00000 36.12903 36.14213 -25.74648 30.13803 -25.55487 -10.98217 4.62276 4.61592 100.21536 -23.67116 -23.90115 -17.05981 0.25189 227.23886 -16.03656 5.42141 32.08626 5.57648 -16.48587 5.24462 5.25214 30.67427 -16.01421 5.43576 5.58160 32.14591 -10.97322 5.67068 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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)|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) 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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) 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Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 114 C1[X(C13H23BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check 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 0 321.8679699999999 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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 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 14 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 2 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "70_tBuI_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 1 1 1 2 2 2 3 3 4 4 5 9 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 29 29 29 30 30 30 31 31 31 34 34 5 6 12 3 12 27 4 7 5 28 8 10 11 12 13 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 31 32 33 34 35 36 34 37 38 39 40 1.3719 1.0897 1.3641 1.372 1.364 1.0897 1.4175 1.0891 1.4176 1.3571 1.0891 1.2068 1.2068 1.4947 2.7316 2.4136 1.5143 1.5143 1.5143 1.1002 1.1074 1.1001 1.1004 1.1004 1.1074 1.1002 1.1001 1.1074 1.4555 1.4554 1.5289 1.1066 1.102 1.5286 1.102 1.1066 1.5293 1.1014 1.0982 1.0982 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 10 10 10 11 11 12 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 4 4 29 28 28 28 31 31 32 28 28 28 34 34 35 29 29 29 34 34 37 30 30 30 31 31 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 6 12 12 12 27 27 4 7 7 5 28 28 4 8 8 11 12 13 12 13 13 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 121.7007 123.0594 115.2373 123.0695 121.6847 115.2377 120.528 118.1476 121.3178 115.7893 122.1107 122.1 120.5371 118.1686 121.2935 123.0915 115.0336 99.5006 115.0281 99.3055 97.3197 117.013 121.3777 121.3996 105.73 105.5824 105.7455 112.9691 112.9906 112.97 111.7511 109.5994 111.7366 107.7124 108.1649 107.7107 111.6991 111.704 109.6447 108.2037 107.7135 107.7128 111.752 111.7357 109.5979 108.1677 107.7117 107.71 123.6458 123.6339 112.7096 103.5301 111.0183 111.0878 111.6184 112.1709 107.4645 103.5083 111.1244 110.9951 112.193 111.618 107.4517 103.2109 109.8067 112.5284 110.1165 113.4279 107.708 103.1764 112.5117 109.8408 113.4186 110.1443 107.7087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 13 13 14 14 31 31 -1 -2 175.0417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7352 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 6 6 12 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 28 28 3 3 5 5 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 4 4 4 30 30 30 4 4 4 29 29 29 28 28 28 32 32 32 33 33 33 28 28 28 35 35 35 36 36 36 29 29 29 37 37 37 38 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 5 5 5 5 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 4 8 4 8 2 9 2 9 4 7 4 7 1 9 1 9 5 28 5 28 1 8 1 8 29 30 29 30 1 2 1 2 1 2 15 19 23 15 19 23 15 19 23 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 30 39 40 30 39 40 30 39 40 -179.2755 1.0521 0.1107 -179.5617 0.3831 -174.4246 179.8058 4.9981 -0.074 -179.148 178.8441 -0.2299 -0.4017 174.4048 -179.3839 -4.5774 0.5506 -179.4978 179.5949 -0.4535 -0.5682 179.0939 179.4802 -0.8577 174.4707 -4.2485 -5.5807 175.7 -168.808 16.6122 -16.791 168.6291 87.0894 -87.4904 124.3073 -116.4402 2.8937 -2.4618 116.7908 -123.8753 -119.0427 0.2098 119.5438 60.6425 179.9681 -60.7175 -54.3489 64.9768 -175.7088 175.8404 -64.8339 54.4805 -60.6687 60.6812 -179.9926 54.4112 175.7612 -64.9126 -175.7677 -54.4177 64.9085 -60.645 60.7186 -179.9695 -175.8337 -54.4701 64.8418 54.3561 175.7197 -64.9684 -167.4073 72.6979 -46.8236 11.4367 -108.458 132.0205 -169.1957 -48.5801 70.9342 11.96 132.5756 -107.9101 -30.0135 87.3761 -152.6642 89.4704 -153.1399 -33.1802 -149.8597 -32.4701 87.4896 -30.3119 -152.9201 87.1069 -150.2 87.1919 -32.7811 89.1314 -33.4767 -153.4497 37.4295 159.4298 -79.7756 -79.7419 42.2584 163.053 159.478 -78.5217 42.2729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05055 -0.00006 0.00238 0.00268 0.00309 0.00351 0.00356 0.00361 0.00469 0.01045 0.01337 0.01494 0.01815 0.01885 0.02033 0.02069 0.02143 0.02175 0.02221 0.02291 0.02311 0.02502 0.02598 0.02801 0.02827 0.03640 0.03876 0.04037 0.04105 0.04321 0.04323 0.04412 0.04456 0.04474 0.04567 0.04576 0.04609 0.04649 0.04692 0.05005 0.05061 0.05450 0.06110 0.06205 0.06539 0.07080 0.07436 0.07860 0.09229 0.09487 0.09772 0.10127 0.10266 0.10507 0.11428 0.11975 0.11986 0.12050 0.12327 0.12392 0.12862 0.13998 0.14285 0.14301 0.14726 0.16179 0.16273 0.17523 0.18801 0.19002 0.20471 0.20491 0.23221 0.23437 0.24050 0.24108 0.25150 0.26320 0.26637 0.29443 0.30031 0.30202 0.30211 0.31665 0.32051 0.32332 0.32765 0.32776 0.33221 0.33489 0.33550 0.33921 0.34077 0.34352 0.34522 0.34563 0.34589 0.34633 0.34727 0.34753 0.34858 0.35446 0.35551 0.36461 0.37285 0.37350 0.37426 0.38916 0.40049 0.45166 0.47137 0.48059 0.54933 0.55934 R16 R15 R14 D31 D30 1 -0.66336 0.58652 -0.19584 0.14589 -0.14529 D32 D29 A18 A20 A21 Angle between quadratic step and forces= 77.15 degrees. 1 2 3 0.00496073 0.00001359 0.00000000 0.00000773 0.00000003 0.00000003 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 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 2.59260 2.05914 2.57769 2.59268 2.57764 2.05916 2.67866 2.05809 2.67880 2.56457 2.05814 2.28050 2.28051 2.82459 5.16194 4.56110 2.86161 2.86153 2.86159 2.07915 2.09268 2.07884 2.07942 2.07940 2.09268 2.07913 2.07884 2.09270 2.75057 2.75023 2.88912 2.09111 2.08242 2.88860 2.08255 2.09114 2.88992 2.08127 2.07536 2.07534 2.08141 2.12408 2.14779 2.01127 2.14797 2.12380 2.01128 2.10361 2.06206 2.11739 2.02090 2.13123 2.13105 2.10377 2.06243 2.11697 2.14835 2.00772 1.73661 2.00762 1.73321 1.69855 2.04226 2.11844 2.11882 1.84534 1.84276 1.84561 1.97168 1.97206 1.97170 1.95043 1.91287 1.95017 1.87994 1.88783 1.87991 1.94952 1.94960 1.91366 1.88851 1.87995 1.87994 1.95044 1.95016 1.91284 1.88788 1.87992 1.87989 2.15803 2.15782 1.96715 1.80694 1.93763 1.93885 1.94811 1.95775 1.87561 1.80656 1.93949 1.93723 1.95814 1.94810 1.87539 1.80137 1.91649 1.96399 1.92190 1.97969 1.87986 1.80077 1.96370 1.91708 1.97953 1.92238 1.87987 3.05505 3.13697 -3.12895 0.01836 0.00193 -3.13394 0.00669 -3.04428 3.13820 0.08723 -0.00129 -3.12672 3.12142 -0.00401 -0.00701 3.04394 -3.13084 -0.07989 0.00961 -3.13283 3.13452 -0.00792 -0.00992 3.12578 3.13252 -0.01497 3.04509 -0.07415 -0.09740 3.06654 -2.94625 0.28994 -0.29306 2.94313 1.52000 -1.52700 2.16957 -2.03226 0.05051 -0.04297 2.03838 -2.16203 -2.07769 0.00366 2.08643 1.05841 3.14104 -1.05972 -0.94857 1.13406 -3.06670 3.06899 -1.13157 0.95086 -1.05887 1.05909 -3.14146 0.94965 3.06761 -1.13294 -3.06772 -0.94977 1.13287 -1.05846 1.05974 -3.14106 -3.06888 -0.95068 1.13170 0.94869 3.06689 -1.13391 -2.92181 1.26882 -0.81723 0.19961 -1.89295 2.30419 -2.95302 -0.84788 1.23803 0.20874 2.31388 -1.88339 -0.52383 1.52500 -2.66449 1.56155 -2.67280 -0.57910 -2.61555 -0.56671 1.52698 -0.52904 -2.66896 1.52030 -2.62148 1.52179 -0.57214 1.55564 -0.58428 -2.67820 0.65327 2.78258 -1.39235 -1.39176 0.73755 2.84581 2.78342 -1.37046 0.73780 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 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00008 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00009 -0.00008 -0.00010 -0.00008 -0.00011 -0.00010 -0.00643 -0.00635 -0.00647 -0.00645 -0.00636 -0.00649 -0.00646 -0.00637 -0.00649 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.59260 2.05914 2.57769 2.59267 2.57764 2.05916 2.67866 2.05809 2.67880 2.56457 2.05814 2.28050 2.28051 2.82459 5.16194 4.56110 2.86161 2.86153 2.86159 2.07914 2.09268 2.07884 2.07942 2.07940 2.09268 2.07914 2.07884 2.09270 2.75057 2.75023 2.88912 2.09111 2.08242 2.88859 2.08255 2.09114 2.88992 2.08127 2.07536 2.07534 2.08141 2.12408 2.14779 2.01127 2.14797 2.12380 2.01128 2.10361 2.06207 2.11739 2.02091 2.13122 2.13106 2.10377 2.06244 2.11697 2.14835 2.00770 1.73664 2.00764 1.73320 1.69853 2.04226 2.11845 2.11881 1.84535 1.84275 1.84561 1.97168 1.97206 1.97170 1.95044 1.91287 1.95017 1.87994 1.88783 1.87990 1.94951 1.94960 1.91366 1.88851 1.87996 1.87995 1.95044 1.95015 1.91285 1.88788 1.87992 1.87989 2.15804 2.15781 1.96716 1.80694 1.93764 1.93884 1.94811 1.95776 1.87561 1.80656 1.93949 1.93723 1.95814 1.94810 1.87539 1.80137 1.91649 1.96399 1.92189 1.97969 1.87986 1.80077 1.96370 1.91708 1.97953 1.92238 1.87987 3.05497 3.13700 -3.12894 0.01836 0.00193 -3.13395 0.00669 -3.04426 3.13820 0.08725 -0.00129 -3.12673 3.12142 -0.00402 -0.00701 3.04392 -3.13084 -0.07991 0.00962 -3.13282 3.13453 -0.00790 -0.00992 3.12578 3.13251 -0.01497 3.04508 -0.07413 -0.09741 3.06657 -2.94635 0.28986 -0.29316 2.94305 1.51988 -1.52709 2.16314 -2.03861 0.04404 -0.04942 2.03202 -2.16852 -2.08414 -0.00271 2.07994 1.05831 3.14095 -1.05982 -0.94866 1.13398 -3.06679 3.06890 -1.13164 0.95077 -1.05896 1.05899 -3.14156 0.94957 3.06752 -1.13302 -3.06781 -0.94986 1.13278 -1.05837 1.05983 -3.14097 -3.06881 -0.95061 1.13177 0.94876 3.06696 -1.13384 -2.92176 1.26887 -0.81717 0.19963 -1.89293 2.30422 -2.95307 -0.84793 1.23798 0.20872 2.31386 -1.88341 -0.52385 1.52499 -2.66451 1.56154 -2.67281 -0.57912 -2.61556 -0.56672 1.52697 -0.52903 -2.66894 1.52032 -2.62147 1.52180 -0.57212 1.55565 -0.58426 -2.67819 0.65327 2.78257 -1.39235 -1.39176 0.73755 2.84581 2.78342 -1.37046 0.73780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.023312 0.004961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.638105e-08 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 1 1 1 2 2 2 3 3 4 4 5 9 9 9 9 13 14 14 14 15 15 15 19 19 19 23 23 23 28 28 29 29 29 30 30 30 31 31 31 34 34 5 6 12 3 12 27 4 7 5 28 8 10 11 12 13 14 15 19 23 16 17 18 20 21 22 24 25 26 29 30 31 32 33 34 35 36 34 37 38 39 40 1.3719 1.0897 1.3641 1.372 1.364 1.0897 1.4175 1.0891 1.4176 1.3571 1.0891 1.2068 1.2068 1.4947 2.7316 2.4136 1.5143 1.5143 1.5143 1.1002 1.1074 1.1001 1.1004 1.1004 1.1074 1.1002 1.1001 1.1074 1.4555 1.4554 1.5289 1.1066 1.102 1.5286 1.102 1.1066 1.5293 1.1014 1.0982 1.0982 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 12 2 2 4 3 3 5 1 1 4 10 10 10 11 11 12 1 1 2 13 13 13 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 14 14 14 24 24 25 4 4 29 28 28 28 31 31 32 28 28 28 34 34 35 29 29 29 34 34 37 30 30 30 31 31 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 6 12 12 12 27 27 4 7 7 5 28 28 4 8 8 11 12 13 12 13 13 2 9 9 15 19 23 19 23 23 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 34 37 38 37 38 38 31 39 40 39 40 40 121.7007 123.0594 115.2373 123.0695 121.6847 115.2377 120.528 118.1476 121.3178 115.7893 122.1107 122.1 120.5371 118.1686 121.2935 123.0915 115.0336 99.5006 115.0281 99.3055 97.3197 117.013 121.3777 121.3996 105.73 105.5824 105.7455 112.9691 112.9906 112.97 111.7511 109.5994 111.7366 107.7124 108.1649 107.7107 111.6991 111.704 109.6447 108.2037 107.7135 107.7128 111.752 111.7357 109.5979 108.1677 107.7117 107.71 123.6458 123.6339 112.7096 103.5301 111.0183 111.0878 111.6184 112.1709 107.4645 103.5083 111.1244 110.9951 112.193 111.618 107.4517 103.2109 109.8067 112.5284 110.1165 113.4279 107.708 103.1764 112.5117 109.8408 113.4186 110.1443 107.7087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 14 31 -1 175.0417 -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 6 6 12 12 5 5 6 6 12 12 27 27 3 3 27 27 2 2 7 7 3 3 28 28 3 3 5 5 10 10 11 11 13 13 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 23 23 23 13 13 13 15 15 15 23 23 23 13 13 13 15 15 15 19 19 19 4 4 4 30 30 30 4 4 4 29 29 29 28 28 28 32 32 32 33 33 33 28 28 28 35 35 35 36 36 36 29 29 29 37 37 37 38 38 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 5 5 5 5 12 12 12 12 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 4 8 4 8 2 9 2 9 4 7 4 7 1 9 1 9 5 28 5 28 1 8 1 8 29 30 29 30 1 2 1 2 1 2 15 19 23 15 19 23 15 19 23 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 31 32 33 31 32 33 34 35 36 34 35 36 34 37 38 34 37 38 34 37 38 31 39 40 31 39 40 31 39 40 30 39 40 30 39 40 30 39 -179.2755 1.0521 0.1107 -179.5617 0.3831 -174.4246 179.8058 4.9981 -0.074 -179.148 178.8441 -0.2299 -0.4017 174.4048 -179.3839 -4.5774 0.5506 -179.4978 179.5949 -0.4535 -0.5682 179.0939 179.4802 -0.8577 174.4707 -4.2485 -5.5807 175.7 -168.808 16.6122 -16.791 168.6291 87.0894 -87.4904 124.3073 -116.4402 2.8937 -2.4618 116.7908 -123.8753 -119.0427 0.2098 119.5438 60.6425 179.9681 -60.7175 -54.3489 64.9768 -175.7088 175.8404 -64.8339 54.4805 -60.6687 60.6812 -179.9926 54.4112 175.7612 -64.9126 -175.7677 -54.4177 64.9085 -60.645 60.7186 -179.9695 -175.8337 -54.4701 64.8418 54.3561 175.7197 -64.9684 -167.4073 72.6979 -46.8236 11.4367 -108.458 132.0205 -169.1957 -48.5801 70.9342 11.96 132.5756 -107.9101 -30.0135 87.3761 -152.6642 89.4704 -153.1399 -33.1802 -149.8597 -32.4701 87.4896 -30.3119 -152.9201 87.1069 -150.2 87.1919 -32.7811 89.1314 -33.4767 -153.4497 37.4295 159.4298 -79.7756 -79.7419 42.2584 163.053 159.478 -78.5217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 383 A 365 A 365 628 383 73 72 1374.2387729613 40 40 40 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 -0.0291510866 0.000000 2.326237 0.000000 2.733003 1.371985 0.000000 2.422400 2.422258 1.417484 0.000000 1.371944 2.732790 2.401490 1.417563 0.000000 1.089651 3.292016 3.821463 3.422713 2.154228 0.000000 3.820566 2.116186 1.089093 2.190945 3.410488 4.907949 0.000000 2.116400 3.820403 3.410320 2.190783 1.089119 2.458957 4.349312 0.000000 2.493589 2.493831 3.772208 4.328636 3.771951 2.624865 4.608094 4.608678 0.000000 3.524846 2.736433 4.107870 4.973262 4.687202 3.794548 4.725903 5.618022 1.206789 0.000000 2.736335 3.524723 4.687193 4.973166 4.107682 2.365450 5.618086 4.725716 1.206793 2.122017 0.000000 1.364057 1.364029 2.405251 2.837372 2.405124 2.077366 3.367647 3.367774 1.494707 2.284084 2.284019 0.000000 3.859252 3.865167 4.825368 5.283839 4.820615 3.919892 5.510674 5.514503 2.731582 3.163241 3.159739 3.276593 0.000000 5.830330 5.840350 6.494387 6.825903 6.485327 5.875787 7.009953 7.011012 5.140403 5.492396 5.485934 5.476777 2.413632 0.000000 6.410240 6.863604 7.563497 7.722294 7.141242 6.201878 8.204718 7.504614 5.766717 6.255462 5.803464 6.247831 3.178123 1.514297 0.000000 5.923836 6.729619 7.354914 7.322862 6.600919 5.605805 8.092042 6.830335 5.623830 6.305581 5.522281 5.986161 3.278951 2.176795 1.100237 0.000000 7.407966 7.825068 8.444367 8.575137 8.046880 7.219089 9.029142 8.363482 6.853437 7.313951 6.909727 7.279766 4.217265 2.155097 1.107397 1.782756 0.000000 6.687853 7.128106 7.986820 8.232235 7.583739 6.389293 8.657808 7.989074 5.690495 6.085095 5.614006 6.419488 3.279529 2.176491 1.100075 1.781948 1.782606 0.000000 5.777283 5.786023 6.123805 6.300748 6.115564 5.972704 6.558409 6.562847 5.674946 6.136561 6.132097 5.609789 3.175241 1.514258 2.525018 2.764436 2.817024 3.484619 0.000000 5.224554 5.614514 5.848385 5.788211 5.462901 5.347515 6.399291 5.768652 5.527359 6.185145 5.868117 5.309145 3.274738 2.176228 2.764125 2.546740 3.153993 3.768248 1.100384 0.000000 5.613249 5.238457 5.477810 5.796318 5.848788 6.004038 5.769525 6.412577 5.530390 5.873973 6.184514 5.314394 3.274941 2.176278 3.484664 3.769136 3.831649 4.329569 1.100370 1.782745 0.000000 6.837767 6.847471 7.111179 7.249105 7.101836 7.012344 7.479878 7.483027 6.772453 7.207510 7.202210 6.710615 4.215242 2.155646 2.817172 3.153427 2.657293 3.832055 1.107400 1.782889 1.782871 0.000000 6.860002 6.428741 7.159778 7.731015 7.561888 7.001508 7.514205 8.211701 5.770865 5.815107 6.251587 6.254218 3.178414 1.514286 2.525354 3.485200 2.816261 2.765532 2.525023 3.484641 2.764254 2.817148 0.000000 6.732472 5.947694 6.625825 7.338618 7.360553 7.037701 6.846033 8.106156 5.631048 5.535754 6.305420 5.997539 3.279376 2.176791 3.485199 4.330522 3.830959 3.770291 2.764508 3.769212 2.546965 3.153479 1.100229 0.000000 7.124187 6.706460 7.602031 8.240611 7.984879 7.175127 8.000173 8.662861 5.694869 5.627102 6.080445 6.425893 3.279914 2.176472 2.765440 3.770253 3.153653 2.549245 3.484621 4.329525 3.768415 3.831994 1.100076 1.781976 0.000000 7.820005 7.426555 8.065783 8.583325 8.441203 7.950795 8.373317 9.034962 6.857107 6.921386 7.309187 7.285502 4.217496 2.155077 2.816306 3.830962 2.655118 3.153876 2.816946 3.831548 3.154017 2.657170 1.107407 1.782750 1.782607 0.000000 3.292015 1.089661 2.154109 3.422461 3.821216 4.148343 2.458322 4.907804 2.625004 2.365870 3.794708 2.077355 3.925050 5.887051 7.008044 7.037811 7.959117 7.182804 5.980977 6.004821 5.359089 7.022283 6.222446 5.630869 6.411100 7.240109 0.000000 3.671052 3.671037 2.428189 1.357110 2.428133 4.576627 2.713828 2.713336 5.685082 6.305724 6.305566 4.194460 6.463443 7.754036 8.664340 8.229536 9.429755 9.277070 7.015890 6.452942 6.461661 7.855660 8.673663 8.246369 9.285973 9.438680 4.576505 0.000000 4.289793 4.900367 3.783512 2.479764 2.919236 4.963338 4.164831 2.618479 6.600497 7.380916 7.025501 5.145069 7.247271 8.371216 9.110042 8.531217 9.817329 9.783917 7.531469 6.802421 7.119959 8.289936 9.447628 9.139199 10.102041 10.147161 5.885434 1.455539 0.000000 4.901186 4.289517 2.918073 2.479466 3.783951 5.887094 2.616450 4.165214 6.605316 7.023344 7.379193 5.145704 7.332398 8.508319 9.571466 9.250489 10.286233 10.211747 7.691526 7.268013 6.974350 8.464525 9.256927 8.684252 9.914821 9.978889 4.963164 1.455359 2.423277 0.000000 5.727992 5.994411 4.726894 3.652893 4.372584 6.456859 4.791525 4.139142 7.927155 8.615754 8.448789 6.452393 8.402163 9.301131 10.125081 9.597031 10.738969 10.881126 8.295631 7.622438 7.786400 8.935812 10.300433 9.911887 11.046113 10.912789 6.874087 2.344622 1.528858 2.396032 0.000000 4.378361 5.248135 4.238893 2.903755 3.053448 4.929422 4.712065 2.551458 6.769603 7.586746 7.064915 5.346681 7.736925 9.050080 9.699518 9.060231 10.461621 10.301725 8.323644 7.553920 7.976255 9.128874 10.167311 9.900744 10.747531 10.918556 6.264271 2.120956 1.106567 3.094551 2.192826 0.000000 4.087458 5.031374 4.084807 2.743061 2.792872 4.616298 4.616941 2.293710 6.443692 7.332182 6.775926 5.073220 6.777700 7.721791 8.347440 7.702510 9.010237 9.063314 6.841976 6.021165 6.553400 7.556952 8.897323 8.694251 9.576942 9.547385 6.053515 2.118284 1.101968 3.245665 2.196200 1.780659 0.000000 6.000763 5.732102 4.373890 3.655082 4.731235 6.882804 4.137847 4.795458 7.946267 8.448018 8.616222 6.459033 8.652253 9.710322 10.693893 10.284969 11.355817 11.394475 8.777671 8.254281 8.115903 9.469941 10.542929 10.014158 11.251673 11.206322 6.461809 2.343910 2.396822 1.528579 1.529280 2.910755 3.339030 0.000000 5.050295 4.107132 2.804875 2.752904 4.096663 6.076802 2.298793 4.624860 6.505467 6.776443 7.334199 5.096751 7.541980 8.920286 10.033458 9.771017 10.806717 10.587840 8.240530 7.899946 7.478692 9.072037 9.565345 8.929744 10.141179 10.350727 4.640859 2.118631 3.249127 1.102036 3.339943 3.670476 4.140095 2.196279 0.000000 5.227119 4.354815 3.036909 2.891318 4.225146 6.239892 2.540498 4.702672 6.709842 7.057479 7.578648 5.320316 7.074503 8.012459 9.165587 8.935097 9.809281 9.856903 7.107747 6.785811 6.304322 7.808754 8.664989 8.033059 9.388827 9.318563 4.900768 2.120525 3.090240 1.106585 2.906828 3.961451 3.660363 2.192588 1.780582 0.000000 6.047586 6.245559 5.004818 4.024210 4.747278 6.772419 5.022370 4.553496 8.158148 8.845691 8.719699 6.725259 8.272427 8.893826 9.732887 9.236632 10.254829 10.563968 7.763550 7.110119 7.247627 8.299936 9.875650 9.492976 10.696969 10.397236 7.083969 2.823345 2.165992 2.797908 1.101361 3.060855 2.388207 2.170311 3.863255 2.890466 0.000000 6.482619 6.952170 5.712537 4.561330 5.110828 7.113709 5.815614 4.692984 8.786650 9.525607 9.218447 7.318917 9.327430 10.216597 10.956956 10.361404 11.554305 11.719651 9.197890 8.460972 8.750675 9.806962 11.274806 10.930550 12.020225 11.871354 7.864597 3.290450 2.197758 3.375813 1.098231 2.428471 2.752327 2.209147 4.203796 3.956690 1.776208 0.000000 6.951895 6.479386 5.107530 4.560326 5.713006 7.865209 4.688288 5.817422 8.784685 9.215333 9.524108 7.317022 9.330467 10.225208 11.275294 10.923317 11.873850 12.020451 9.207264 8.751131 8.477667 9.818510 10.975486 10.386533 11.737101 11.574636 7.109270 3.290583 3.376316 2.197299 2.209028 3.960053 4.202066 1.098224 2.750244 2.429140 2.457505 2.720010 0.000000 6.269461 6.069525 4.758842 4.033899 5.019177 7.115093 4.558275 5.032293 8.235671 8.722208 8.849568 6.753950 9.244739 10.490530 11.442219 11.002258 12.160440 12.085378 9.645706 9.100637 9.006069 10.392198 11.335867 10.811839 11.983892 12.055170 6.800293 2.820660 2.799422 2.166239 2.170720 2.896204 3.864367 1.101436 2.390244 3.061890 3.068690 2.458219 1.776271 0.000000 C13H23BIN2(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 0 321.8679699999999 AuxInfo=1/0/N:31,34,3,5,29,30,2,1,4,9,28,12;15,19,23,14,13/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:3.3,4.3,7.3,8.3,9.3;/rA:40nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHNCCCHHCHHHHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s29;s29;s29;s30s31;s30;s30;s31;s31;s34;s34;/rC:1.0678,-1.6077,1.2106;1.0785,-1.6798,-1.1145;2.2283,-.9333,-1.1701;2.8509,-.4803,.02;2.2174,-.8592,1.2302;.5588,-1.8995,2.1288;2.6353,-.6889,-2.1503;2.6276,-.5722,2.1975;-.8428,-2.7366,.0734;-1.1633,-3.2427,-.9742;-1.1711,-3.1796,1.1469;.4736,-2.0287,.0572;-2.4328,-.5165,.0068;-3.6627,1.5596,-.048;-4.4955,1.5768,1.2166;-3.8672,1.5407,2.1191;-5.09,2.5102,1.2572;-5.1977,.7309,1.2535;-2.6149,2.6524,-.0804;-1.9699,2.6242,.8106;-1.9738,2.5751,-.9714;-3.1103,3.6424,-.1066;-4.5012,1.5073,-1.3078;-3.8771,1.4214,-2.2098;-5.2037,.6608,-1.2948;-5.096,2.4372,-1.3969;.5741,-2.022,-2.0177;3.9829,.2681,.0022;4.5853,.8478,1.1937;4.7106,.6001,-1.2136;5.6095,1.8346,.6327;5.0674,.0684,1.8139;3.827,1.346,1.819;6.0193,1.196,-.695;4.8779,-.2956,-1.8335;4.1463,1.3277,-1.8273;5.1288,2.8089,.452;6.4528,1.9999,1.3165;6.4665,1.9076,-1.402;6.7521,.3927,-.5194; 0.6311534 0.1297892 0.1180610 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= 375 374 375 375 375 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -940.692640764695 -940.692640765 1 0.8027 7.487557284998e+02 -4.865639543059e+03 1.801981551920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145424862 LenY= 3145277732 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. 0.8027 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12145 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 5.45D+02 1.90D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 4.55D+01 9.25D-01. 120 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 2.26D+00 3.61D-01. 120 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 4.27D-02 4.51D-02. 120 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 5.84D-04 2.82D-03. 120 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 6.21D-06 2.55D-04. 120 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 5.06D-08 1.67D-05. 61 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 3.72D-10 2.31D-06. 12 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 3.30D-12 2.22D-07. 3 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 2.56D-14 1.36D-08. 1 vectors produced by pass 10 Test12= 4.24D-14 1.00D-09 XBig12= 2.51D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 917 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 566.972 -64.079 234.045 2.082 -1.064 171.677 346.276 -21.585 249.228 0.778 -1.039 205.049 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 C C C C C H H H B H H N I C C H H H C H H H C H H H H N C C C H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 14 13 13 13 1 1 13 1 1 1 1 1 1 0.03214 0.03215 -0.02290 0.02681 -0.02273 -0.00246 0.00103 0.00103 0.06987 -0.00530 -0.00535 -0.05280 0.00028 0.20214 -0.01426 0.00121 0.00718 0.00125 -0.01466 0.00117 0.00118 0.00686 -0.01425 0.00122 0.00125 0.00719 -0.00245 0.01755 -0.00320 -0.00324 0.00011 0.00162 0.00095 0.00005 0.00098 0.00160 -0.00000 0.00004 0.00004 0.00000 36.12914 36.14224 -25.74658 30.13812 -25.55498 -10.98221 4.62279 4.61595 100.21526 -23.67114 -23.90110 -17.05984 0.25189 227.23892 -16.03658 5.42142 32.08629 5.57649 -16.48589 5.24462 5.25215 30.67429 -16.01423 5.43578 5.58160 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Gaussian 16 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C13H23BIN2)] 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 0 321.8679699999999 AuxInfo=1/0/N:31,34,3,5,29,30,2,1,4,9,28,12;15,19,23,14,13/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:3.3,4.3,7.3,8.3,9.3;/rA:40nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHNCCCHHCHHHHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s29;s29;s29;s30s31;s30;s30;s31;s31;s34;s34;/rC:-1.0666,-1.6155,-1.198;-1.0726,-1.674,1.1275;-2.2236,-.9292,1.181;-2.8494,-.4843,-.0105;-2.2176,-.8691,-1.2197;-.5589,-1.9118,-2.1155;-2.6291,-.6798,2.1606;-2.6302,-.5885,-2.1878;.8482,-2.7344,-.0579;1.1716,-3.2338,.992;1.1751,-3.1831,-1.1294;-.4694,-2.0287,-.0433;2.4344,-.5111,-.0074;3.6607,1.5673,.0327;4.4911,1.5786,-1.2336;3.8611,1.5361,-2.1346;5.0839,2.5128,-1.2807;5.1947,.7337,-1.2669;2.6111,2.6584,.0609;1.9644,2.6239,-.8287;1.972,2.5853,.9536;3.1048,3.6495,.0803;4.5019,1.5239,1.2912;3.8797,1.4421,2.1949;5.2058,.6785,1.2817;5.0952,2.4553,1.3737;-.5658,-2.0101,2.0317;-3.9826,.2622,.0052;-4.5884,.8339,-1.1884;-4.7086,.6001,1.2205;-5.6132,1.8222,-.6313;-5.0703,.0501,-1.8032;-3.8322,1.3297,-1.8182;-6.0192,1.1907,.701;-4.8731,-.2923,1.846;-4.1443,1.3323,1.8288;-5.1338,2.7984,-.4572;-6.4582,1.982,-1.3143;-6.4664,1.9056,1.4046;-6.751,.3851,.5315; chk=70_tBuI_TS.chk Mem=24000MB 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 12 12 12 12 12 1 1 1 11 1 1 14 127 12 12 1 1 1 12 1 1 1 12 1 1 1 1 14 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 3 1 1 2 5 0 0 1 1 1 0 1 1 1 0 1 1 1 1 2 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "70_tBuI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 980 A 868 A 868 1316 980 73 72 1374.2387729613 40 40 40 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 -0.0291510866 0.000000 2.326237 0.000000 2.733003 1.371985 0.000000 2.422400 2.422258 1.417484 0.000000 1.371944 2.732790 2.401490 1.417563 0.000000 1.089651 3.292016 3.821463 3.422713 2.154228 0.000000 3.820566 2.116186 1.089093 2.190945 3.410488 4.907949 0.000000 2.116400 3.820403 3.410320 2.190783 1.089119 2.458957 4.349312 0.000000 2.493589 2.493831 3.772208 4.328636 3.771951 2.624865 4.608094 4.608678 0.000000 3.524846 2.736433 4.107870 4.973262 4.687202 3.794548 4.725903 5.618022 1.206789 0.000000 2.736335 3.524723 4.687193 4.973166 4.107682 2.365450 5.618086 4.725716 1.206793 2.122017 0.000000 1.364057 1.364029 2.405251 2.837372 2.405124 2.077366 3.367647 3.367774 1.494707 2.284084 2.284019 0.000000 3.859252 3.865167 4.825368 5.283839 4.820615 3.919892 5.510674 5.514503 2.731582 3.163241 3.159739 3.276593 0.000000 5.830330 5.840350 6.494387 6.825903 6.485327 5.875787 7.009953 7.011012 5.140403 5.492396 5.485934 5.476777 2.413632 0.000000 6.410240 6.863604 7.563497 7.722294 7.141242 6.201878 8.204718 7.504614 5.766717 6.255462 5.803464 6.247831 3.178123 1.514297 0.000000 5.923836 6.729619 7.354914 7.322862 6.600919 5.605805 8.092042 6.830335 5.623830 6.305581 5.522281 5.986161 3.278951 2.176795 1.100237 0.000000 7.407966 7.825068 8.444367 8.575137 8.046880 7.219089 9.029142 8.363482 6.853437 7.313951 6.909727 7.279766 4.217265 2.155097 1.107397 1.782756 0.000000 6.687853 7.128106 7.986820 8.232235 7.583739 6.389293 8.657808 7.989074 5.690495 6.085095 5.614006 6.419488 3.279529 2.176491 1.100075 1.781948 1.782606 0.000000 5.777283 5.786023 6.123805 6.300748 6.115564 5.972704 6.558409 6.562847 5.674946 6.136561 6.132097 5.609789 3.175241 1.514258 2.525018 2.764436 2.817024 3.484619 0.000000 5.224554 5.614514 5.848385 5.788211 5.462901 5.347515 6.399291 5.768652 5.527359 6.185145 5.868117 5.309145 3.274738 2.176228 2.764125 2.546740 3.153993 3.768248 1.100384 0.000000 5.613249 5.238457 5.477810 5.796318 5.848788 6.004038 5.769525 6.412577 5.530390 5.873973 6.184514 5.314394 3.274941 2.176278 3.484664 3.769136 3.831649 4.329569 1.100370 1.782745 0.000000 6.837767 6.847471 7.111179 7.249105 7.101836 7.012344 7.479878 7.483027 6.772453 7.207510 7.202210 6.710615 4.215242 2.155646 2.817172 3.153427 2.657293 3.832055 1.107400 1.782889 1.782871 0.000000 6.860002 6.428741 7.159778 7.731015 7.561888 7.001508 7.514205 8.211701 5.770865 5.815107 6.251587 6.254218 3.178414 1.514286 2.525354 3.485200 2.816261 2.765532 2.525023 3.484641 2.764254 2.817148 0.000000 6.732472 5.947694 6.625825 7.338618 7.360553 7.037701 6.846033 8.106156 5.631048 5.535754 6.305420 5.997539 3.279376 2.176791 3.485199 4.330522 3.830959 3.770291 2.764508 3.769212 2.546965 3.153479 1.100229 0.000000 7.124187 6.706460 7.602031 8.240611 7.984879 7.175127 8.000173 8.662861 5.694869 5.627102 6.080445 6.425893 3.279914 2.176472 2.765440 3.770253 3.153653 2.549245 3.484621 4.329525 3.768415 3.831994 1.100076 1.781976 0.000000 7.820005 7.426555 8.065783 8.583325 8.441203 7.950795 8.373317 9.034962 6.857107 6.921386 7.309187 7.285502 4.217496 2.155077 2.816306 3.830962 2.655118 3.153876 2.816946 3.831548 3.154017 2.657170 1.107407 1.782750 1.782607 0.000000 3.292015 1.089661 2.154109 3.422461 3.821216 4.148343 2.458322 4.907804 2.625004 2.365870 3.794708 2.077355 3.925050 5.887051 7.008044 7.037811 7.959117 7.182804 5.980977 6.004821 5.359089 7.022283 6.222446 5.630869 6.411100 7.240109 0.000000 3.671052 3.671037 2.428189 1.357110 2.428133 4.576627 2.713828 2.713336 5.685082 6.305724 6.305566 4.194460 6.463443 7.754036 8.664340 8.229536 9.429755 9.277070 7.015890 6.452942 6.461661 7.855660 8.673663 8.246369 9.285973 9.438680 4.576505 0.000000 4.289793 4.900367 3.783512 2.479764 2.919236 4.963338 4.164831 2.618479 6.600497 7.380916 7.025501 5.145069 7.247271 8.371216 9.110042 8.531217 9.817329 9.783917 7.531469 6.802421 7.119959 8.289936 9.447628 9.139199 10.102041 10.147161 5.885434 1.455539 0.000000 4.901186 4.289517 2.918073 2.479466 3.783951 5.887094 2.616450 4.165214 6.605316 7.023344 7.379193 5.145704 7.332398 8.508319 9.571466 9.250489 10.286233 10.211747 7.691526 7.268013 6.974350 8.464525 9.256927 8.684252 9.914821 9.978889 4.963164 1.455359 2.423277 0.000000 5.727992 5.994411 4.726894 3.652893 4.372584 6.456859 4.791525 4.139142 7.927155 8.615754 8.448789 6.452393 8.402163 9.301131 10.125081 9.597031 10.738969 10.881126 8.295631 7.622438 7.786400 8.935812 10.300433 9.911887 11.046113 10.912789 6.874087 2.344622 1.528858 2.396032 0.000000 4.378361 5.248135 4.238893 2.903755 3.053448 4.929422 4.712065 2.551458 6.769603 7.586746 7.064915 5.346681 7.736925 9.050080 9.699518 9.060231 10.461621 10.301725 8.323644 7.553920 7.976255 9.128874 10.167311 9.900744 10.747531 10.918556 6.264271 2.120956 1.106567 3.094551 2.192826 0.000000 4.087458 5.031374 4.084807 2.743061 2.792872 4.616298 4.616941 2.293710 6.443692 7.332182 6.775926 5.073220 6.777700 7.721791 8.347440 7.702510 9.010237 9.063314 6.841976 6.021165 6.553400 7.556952 8.897323 8.694251 9.576942 9.547385 6.053515 2.118284 1.101968 3.245665 2.196200 1.780659 0.000000 6.000763 5.732102 4.373890 3.655082 4.731235 6.882804 4.137847 4.795458 7.946267 8.448018 8.616222 6.459033 8.652253 9.710322 10.693893 10.284969 11.355817 11.394475 8.777671 8.254281 8.115903 9.469941 10.542929 10.014158 11.251673 11.206322 6.461809 2.343910 2.396822 1.528579 1.529280 2.910755 3.339030 0.000000 5.050295 4.107132 2.804875 2.752904 4.096663 6.076802 2.298793 4.624860 6.505467 6.776443 7.334199 5.096751 7.541980 8.920286 10.033458 9.771017 10.806717 10.587840 8.240530 7.899946 7.478692 9.072037 9.565345 8.929744 10.141179 10.350727 4.640859 2.118631 3.249127 1.102036 3.339943 3.670476 4.140095 2.196279 0.000000 5.227119 4.354815 3.036909 2.891318 4.225146 6.239892 2.540498 4.702672 6.709842 7.057479 7.578648 5.320316 7.074503 8.012459 9.165587 8.935097 9.809281 9.856903 7.107747 6.785811 6.304322 7.808754 8.664989 8.033059 9.388827 9.318563 4.900768 2.120525 3.090240 1.106585 2.906828 3.961451 3.660363 2.192588 1.780582 0.000000 6.047586 6.245559 5.004818 4.024210 4.747278 6.772419 5.022370 4.553496 8.158148 8.845691 8.719699 6.725259 8.272427 8.893826 9.732887 9.236632 10.254829 10.563968 7.763550 7.110119 7.247627 8.299936 9.875650 9.492976 10.696969 10.397236 7.083969 2.823345 2.165992 2.797908 1.101361 3.060855 2.388207 2.170311 3.863255 2.890466 0.000000 6.482619 6.952170 5.712537 4.561330 5.110828 7.113709 5.815614 4.692984 8.786650 9.525607 9.218447 7.318917 9.327430 10.216597 10.956956 10.361404 11.554305 11.719651 9.197890 8.460972 8.750675 9.806962 11.274806 10.930550 12.020225 11.871354 7.864597 3.290450 2.197758 3.375813 1.098231 2.428471 2.752327 2.209147 4.203796 3.956690 1.776208 0.000000 6.951895 6.479386 5.107530 4.560326 5.713006 7.865209 4.688288 5.817422 8.784685 9.215333 9.524108 7.317022 9.330467 10.225208 11.275294 10.923317 11.873850 12.020451 9.207264 8.751131 8.477667 9.818510 10.975486 10.386533 11.737101 11.574636 7.109270 3.290583 3.376316 2.197299 2.209028 3.960053 4.202066 1.098224 2.750244 2.429140 2.457505 2.720010 0.000000 6.269461 6.069525 4.758842 4.033899 5.019177 7.115093 4.558275 5.032293 8.235671 8.722208 8.849568 6.753950 9.244739 10.490530 11.442219 11.002258 12.160440 12.085378 9.645706 9.100637 9.006069 10.392198 11.335867 10.811839 11.983892 12.055170 6.800293 2.820660 2.799422 2.166239 2.170720 2.896204 3.864367 1.101436 2.390244 3.061890 3.068690 2.458219 1.776271 0.000000 C13H23BIN2(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 0 321.8679699999999 AuxInfo=1/0/N:31,34,3,5,29,30,2,1,4,9,28,12;15,19,23,14,13/E:(1,2)(3,4)(5,6)(7,8);(1,2,3)/CRV:3.3,4.3,7.3,8.3,9.3;/rA:40nC3C3C3C3C3HHHBHHNICCHHHCHHHCHHHHNCCCHHCHHHHHH/rB:;s2;s3;s1s4;s1;s3;s5;;s9;s9;s1s2s9;;s13;s14;s15;s15;s15;s14;s19;s19;s19;s14;s23;s23;s23;s2;s4;s28;s28;s29;s29;s29;s30s31;s30;s30;s31;s31;s34;s34;/rC:1.0678,-1.6077,1.2106;1.0785,-1.6798,-1.1145;2.2283,-.9333,-1.1701;2.8509,-.4803,.02;2.2174,-.8592,1.2302;.5588,-1.8995,2.1288;2.6353,-.6889,-2.1503;2.6276,-.5722,2.1975;-.8428,-2.7366,.0734;-1.1633,-3.2427,-.9742;-1.1711,-3.1796,1.1469;.4736,-2.0287,.0572;-2.4328,-.5165,.0068;-3.6627,1.5596,-.048;-4.4955,1.5768,1.2166;-3.8672,1.5407,2.1191;-5.09,2.5102,1.2572;-5.1977,.7309,1.2535;-2.6149,2.6524,-.0804;-1.9699,2.6242,.8106;-1.9738,2.5751,-.9714;-3.1103,3.6424,-.1066;-4.5012,1.5073,-1.3078;-3.8771,1.4214,-2.2098;-5.2037,.6608,-1.2948;-5.096,2.4372,-1.3969;.5741,-2.022,-2.0177;3.9829,.2681,.0022;4.5853,.8478,1.1937;4.7106,.6001,-1.2136;5.6095,1.8346,.6327;5.0674,.0684,1.8139;3.827,1.346,1.819;6.0193,1.196,-.695;4.8779,-.2956,-1.8335;4.1463,1.3277,-1.8273;5.1288,2.8089,.452;6.4528,1.9999,1.3165;6.4665,1.9076,-1.402;6.7521,.3927,-.5194; 0.6311534 0.1297892 0.1180610 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= 942 939 939 940 942 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -941.059715465849 -941.221095983557 -0.161380517707 -941.388626411527 -0.167530427970 -941.388926644292 -0.000300232766 -941.388997943554 -0.000071299261 -941.389011210748 -0.000013267194 -941.389013415896 -0.000002205148 -941.389014853596 -0.000001437700 -941.389016071671 -0.000001218074 -941.389017190642 -0.000001118971 -941.389017570662 -0.000000380020 -941.389017662573 -0.000000091911 -941.389017672016 -0.000000009443 -941.389017673960 -0.000000001944 -941.389017674440 -0.000000000480 -941.389017674496 -0.000000000056 -941.389017674507 -0.000000000010 -941.389017674498 0.000000000009 -941.389017674 18 0.8024 7.532434682227e+02 -4.871565361677e+03 1.802723253905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143786036 LenY= 3142824656 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. 0.8024 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 C C C C C H H H B H H N I C C H H H C H H H C H H H H N C C C H H C H H H H H H 13 13 13 13 13 1 1 1 11 1 1 14 127 13 13 1 1 1 13 1 1 1 13 1 1 1 1 14 13 13 13 1 1 13 1 1 1 1 1 1 0.01155 0.01153 -0.01133 0.00840 -0.01120 -0.00228 0.00094 0.00094 0.02975 -0.00552 -0.00558 -0.02866 0.00100 0.13463 -0.00991 0.00128 0.00781 0.00132 -0.01030 0.00124 0.00124 0.00746 -0.00989 0.00129 0.00132 0.00782 -0.00228 0.00708 -0.00216 -0.00219 0.00001 0.00158 0.00092 -0.00003 0.00095 0.00156 -0.00001 0.00005 0.00005 -0.00001 12.98629 12.96100 -12.74148 9.44710 -12.59263 -10.19158 4.21094 4.20659 42.66711 -24.66490 -24.92068 -9.25982 0.90341 151.35256 -11.13628 5.72874 34.89646 5.91562 -11.57397 5.53583 5.54477 33.32588 -11.11578 5.74480 5.91969 34.95898 -10.18149 2.28911 -2.43321 -2.46243 0.01156 7.05711 4.13189 -0.03724 4.24539 6.97544 -0.04003 0.20788 0.21606 -0.02527 4.63383 4.62481 -4.54648 3.37096 -4.49336 -3.63661 1.50257 1.50102 15.22469 -8.80105 -8.89232 -3.30413 0.32236 54.00636 -3.97370 2.04416 12.45192 2.11084 -4.12988 1.97532 1.97851 11.89150 -3.96639 2.04989 2.11229 12.47423 -3.63301 0.81681 -0.86823 -0.87866 0.00412 2.51815 1.47436 -0.01329 1.51486 2.48901 -0.01429 0.07418 0.07709 -0.00902 4.33176 4.32332 -4.25010 3.15121 -4.20045 -3.39955 1.40462 1.40317 14.23222 -8.22732 -8.31264 -3.08874 0.30134 50.48578 -3.71466 1.91090 11.64021 1.97324 -3.86066 1.84655 1.84954 11.11632 -3.70783 1.91626 1.97459 11.66106 -3.39618 0.76357 -0.81163 -0.82138 0.00386 2.35400 1.37825 -0.01242 1.41611 2.32676 -0.01335 0.06934 0.07207 -0.00843 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 -0.009807 -0.012190 0.005317 -0.004445 0.006822 -0.002311 0.002032 0.002037 -0.011090 -0.008645 -0.008507 -0.004789 0.006743 -0.056839 0.000625 -0.004116 0.000536 0.002560 0.000845 0.002930 0.002904 -0.001160 0.000721 -0.004100 0.002605 0.000576 -0.002421 -0.004553 -0.000001 0.000268 0.000859 0.000524 -0.000644 0.001292 0.000374 -0.000520 0.000026 0.000478 0.000526 0.001403 0.095707 0.098355 -0.040358 0.089305 -0.042077 -0.003540 -0.000930 -0.001095 0.124368 0.001543 0.000205 -0.077364 -0.037969 0.314842 -0.007079 -0.003093 -0.001624 -0.002593 0.005552 0.000607 0.000274 0.005404 -0.007308 -0.003115 -0.002286 -0.001802 -0.003056 0.085430 -0.001457 -0.001881 0.000057 -0.001357 -0.000245 -0.000404 -0.001380 -0.000367 0.000711 -0.000108 -0.000179 -0.000720 -0.085900 -0.086165 0.035040 -0.084860 0.035255 0.005851 -0.001101 -0.000942 -0.113278 0.007102 0.008302 0.082152 0.031226 -0.258003 0.006453 0.007208 0.001088 0.000033 -0.006397 -0.003536 -0.003179 -0.004245 0.006587 0.007216 -0.000319 0.001227 0.005477 -0.080877 0.001458 0.001613 -0.000917 0.000833 0.000890 -0.000888 0.001006 0.000888 -0.000737 -0.000370 -0.000347 -0.000683 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 -0.116525 -0.115562 0.054096 -0.113809 0.053237 -0.001642 0.002904 0.002792 -0.157895 -0.006050 -0.006587 0.121002 0.042722 -0.339663 -0.001009 -0.000889 -0.002770 0.001732 0.010250 0.003923 0.003737 0.002776 -0.000490 -0.000760 0.002047 -0.002525 -0.001354 -0.114021 0.001869 0.001616 0.001422 0.000409 0.000727 0.001176 0.000146 0.000864 0.000975 0.000610 0.000568 0.000328 0.002494 0.004914 0.000097 0.004558 -0.003333 -0.005098 0.002021 -0.002247 0.004943 0.010488 -0.010190 -0.004263 -0.001172 0.008917 -0.009454 -0.002171 -0.004466 -0.005458 -0.000290 0.003069 -0.003306 -0.000081 0.009536 0.002267 0.005345 0.004616 0.005197 0.014581 0.001782 -0.001998 0.000261 0.001667 0.000740 -0.000436 -0.001728 -0.001027 0.000168 0.000368 -0.000387 -0.000333 -0.006766 -0.004923 0.004155 -0.006920 0.000664 -0.003667 0.001686 -0.001560 -0.007427 0.011770 -0.011448 0.005817 0.001940 -0.015060 0.002337 0.000448 0.001722 -0.002720 -0.000347 0.002820 -0.003056 -0.000274 -0.001581 0.000127 0.002835 -0.001552 0.004104 -0.021500 0.001401 -0.001004 0.000233 0.000384 0.001579 -0.000203 0.000050 -0.001350 0.000230 0.000227 -0.000252 -0.000064 0.4711 0.3304 0.8179 0.6962 0.4301 -0.5747 -0.5417 0.8401 -0.0274 -0.0872 -0.0839 0.1711 -11.701 -11.253 22.954 -4.175 -4.015 8.191 -3.903 -3.754 7.657 1 C 13 -0.4761 -0.2741 0.8355 0.6993 0.458 0.5488 -0.5331 0.8456 -0.0263 -0.0873 -0.084 0.1714 -11.721 -11.274 22.995 -4.183 -4.023 8.205 -3.91 -3.76 7.67 2 C 13 -0.552 0.8333 -0.0306 -0.2884 -0.1563 0.9447 0.7824 0.5303 0.3266 -0.0763 0.0343 0.042 -10.245 4.606 5.639 -3.656 1.643 2.012 -3.417 1.536 1.881 3 C 13 -0.0067 0.0353 0.9994 0.8311 0.556 -0.014 -0.5561 0.8305 -0.033 -0.0851 -0.0807 0.1658 -11.424 -10.823 22.247 -4.076 -3.862 7.938 -3.811 -3.61 7.421 4 C 13 -0.54 0.8414 -0.0212 0.2833 0.2054 0.9368 0.7926 0.4999 -0.3493 -0.0763 0.0344 0.0419 -10.233 4.615 5.618 -3.652 1.647 2.005 -3.413 1.539 1.874 5 C 13 0.6262 0.6564 0.4208 -0.6816 0.7229 -0.1134 -0.3786 -0.2158 0.9001 -0.0075 -0.0014 0.0089 -3.979 -0.756 4.735 -1.42 -0.27 1.69 -1.327 -0.252 1.579 6 H 1 -0.3198 0.8432 -0.4321 -0.5492 0.2067 0.8098 0.7721 0.4962 0.397 -0.0029 -0.002 0.0049 -1.545 -1.089 2.634 -0.551 -0.389 0.94 -0.515 -0.363 0.879 7 H 1 -0.3763 0.8813 0.286 0.505 -0.0637 0.8607 0.7768 0.4683 -0.4211 -0.0028 -0.0021 0.0049 -1.491 -1.144 2.635 -0.532 -0.408 0.94 -0.497 -0.382 0.879 8 H 1 0.835 0.5497 -0.0239 0.0056 0.0349 0.9994 -0.5502 0.8346 -0.0261 -0.1152 -0.1135 0.2287 -19.719 -19.435 39.153 -7.036 -6.935 13.971 -6.577 -6.483 13.06 9 B 11 0.7262 0.4788 -0.4934 -0.6555 0.6988 -0.2866 0.2075 0.5315 0.8213 -0.0198 0.0024 0.0174 -10.543 1.276 9.267 -3.762 0.455 3.307 -3.517 0.426 3.091 10 H 1 0.7224 0.5076 0.4695 -0.6585 0.7121 0.2435 -0.2107 -0.4851 0.8487 -0.0198 0.0024 0.0174 -10.541 1.271 9.27 -3.761 0.454 3.308 -3.516 0.424 3.092 11 H 1 -0.5967 0.8019 -0.0289 -0.0318 0.0123 0.9994 0.8018 0.5973 0.0181 -0.1676 0.0824 0.0853 -6.464 3.176 3.288 -2.307 1.133 1.173 -2.156 1.06 1.097 12 N 14 -0.5177 0.8552 -0.0238 -0.0139 0.0194 0.9997 0.8554 0.5179 0.0018 -0.0639 0.0313 0.0326 -6.867 3.362 3.505 -2.45 1.2 1.251 -2.291 1.122 1.169 13 I 127 0.0217 0.0391 0.999 0.86 0.5088 -0.0386 -0.5098 0.86 -0.0226 -0.2584 -0.2582 0.5166 -34.675 -34.645 69.319 -12.373 -12.362 24.735 -11.566 -11.556 23.122 14 C 13 -0.2654 0.9064 -0.3286 0.7648 0.4055 0.5006 -0.587 0.1184 0.8009 -0.0076 -0.0061 0.0137 -1.024 -0.818 1.842 -0.365 -0.292 0.657 -0.342 -0.273 0.614 15 C 13 0.8994 0.4119 0.1463 -0.3959 0.9095 -0.127 -0.1854 0.0563 0.9811 -0.0049 -0.0028 0.0076 -2.602 -1.477 4.079 -0.928 -0.527 1.455 -0.868 -0.493 1.36 16 H 1 0.736 0.4901 0.4671 -0.1526 0.7922 -0.5908 0.6596 -0.3636 -0.6578 -0.0041 -0.0024 0.0065 -2.21 -1.267 3.477 -0.789 -0.452 1.241 -0.737 -0.423 1.16 17 H 1 0.4081 0.5402 0.7359 -0.5414 0.7923 -0.2813 0.7351 0.2836 -0.6158 -0.005 -0.0028 0.0078 -2.663 -1.5 4.162 -0.95 -0.535 1.485 -0.888 -0.5 1.388 18 H 1 0.7823 -0.6227 0.0122 0.0045 0.0252 0.9997 0.6229 0.782 -0.0225 -0.0073 -0.0064 0.0137 -0.982 -0.86 1.842 -0.35 -0.307 0.657 -0.328 -0.287 0.614 19 C 13 -0.1968 -0.3195 0.9269 -0.6432 0.7556 0.1239 0.74 0.5718 0.3542 -0.0052 -0.0023 0.0074 -2.753 -1.211 3.964 -0.982 -0.432 1.415 -0.918 -0.404 1.322 20 H 1 0.1986 0.373 0.9063 -0.6445 0.7464 -0.1659 0.7383 0.5512 -0.3887 -0.0052 -0.0023 0.0074 -2.753 -1.213 3.967 -0.982 -0.433 1.415 -0.918 -0.405 1.323 21 H 1 9.0E-4 0.0282 0.9996 0.9391 -0.3436 0.0089 0.3437 0.9387 -0.0267 -0.0043 -0.0022 0.0064 -2.269 -1.161 3.43 -0.81 -0.414 1.224 -0.757 -0.387 1.144 22 H 1 -0.2654 0.9225 0.2803 0.7618 0.3789 -0.5254 0.5909 -0.0741 0.8033 -0.0076 -0.0061 0.0137 -1.026 -0.819 1.845 -0.366 -0.292 0.658 -0.342 -0.273 0.615 23 C 13 0.8996 0.401 -0.1729 -0.3934 0.9161 0.0776 0.1895 -0.0018 0.9819 -0.0049 -0.0028 0.0077 -2.601 -1.483 4.083 -0.928 -0.529 1.457 -0.868 -0.495 1.362 24 H 1 -0.4057 -0.4974 0.7668 -0.5397 0.8075 0.2382 0.7377 0.3171 0.5961 -0.005 -0.0028 0.0078 -2.661 -1.503 4.164 -0.949 -0.536 1.486 -0.887 -0.501 1.389 25 H 1 0.7341 0.4621 -0.4975 -0.1489 0.8244 0.5461 0.6625 -0.3268 0.674 -0.0041 -0.0024 0.0065 -2.21 -1.267 3.477 -0.789 -0.452 1.241 -0.737 -0.423 1.16 26 H 1 0.6379 0.6219 -0.4542 -0.6717 0.7378 0.0668 0.3767 0.2624 0.8884 -0.0074 -0.0015 0.0089 -3.971 -0.774 4.745 -1.417 -0.276 1.693 -1.324 -0.258 1.583 27 H 1 -0.0367 0.1017 0.9941 0.828 0.56 -0.0267 -0.5595 0.8222 -0.1048 -0.0836 -0.0821 0.1658 -3.225 -3.168 6.393 -1.151 -1.13 2.281 -1.076 -1.057 2.132 28 N 14 -0.5396 0.8404 -0.0513 -0.627 -0.3603 0.6907 0.5619 0.4049 0.7213 -0.0027 -9.0E-4 0.0036 -0.368 -0.12 0.487 -0.131 -0.043 0.174 -0.123 -0.04 0.163 29 C 13 -0.4821 0.8759 -0.0193 0.6455 0.37 0.6681 -0.5923 -0.3097 0.7438 -0.0027 -9.0E-4 0.0036 -0.369 -0.117 0.486 -0.132 -0.042 0.173 -0.123 -0.039 0.162 30 C 13 -0.5268 0.7671 -0.3662 -0.3115 0.2266 0.9228 0.7909 0.6002 0.1196 -0.001 -9.0E-4 0.002 -0.138 -0.127 0.265 -0.049 -0.045 0.095 -0.046 -0.042 0.089 31 C 13 -0.1691 0.9847 -0.0423 0.7248 0.0951 -0.6824 0.6679 0.146 0.7298 -0.0014 -0.001 0.0024 -0.771 -0.529 1.299 -0.275 -0.189 0.464 -0.257 -0.176 0.433 32 H 1 -0.3388 0.8235 -0.4551 0.8833 0.1118 -0.4553 0.324 0.5562 0.7652 -0.0014 -9.0E-4 0.0024 -0.756 -0.498 1.254 -0.27 -0.178 0.448 -0.252 -0.166 0.418 33 H 1 -0.4769 0.7983 -0.3678 -0.0326 0.4021 0.915 0.8784 0.4483 -0.1658 -0.001 -0.001 0.002 -0.136 -0.129 0.265 -0.048 -0.046 0.095 -0.045 -0.043 0.088 34 C 13 -0.2862 0.9322 -0.2215 0.7124 0.3616 0.6014 -0.6408 -0.0143 0.7676 -0.0014 -0.001 0.0024 -0.767 -0.539 1.306 -0.274 -0.192 0.466 -0.256 -0.18 0.436 35 H 1 -0.5491 0.8028 0.2324 0.7227 0.3164 0.6145 -0.4198 -0.5054 0.7539 -0.0013 -0.001 0.0024 -0.72 -0.542 1.262 -0.257 -0.193 0.45 -0.24 -0.181 0.421 36 H 1 -0.1048 -0.0849 0.9909 0.8124 -0.582 0.036 0.5736 0.8088 0.13 -8.0E-4 -7.0E-4 0.0014 -0.413 -0.355 0.768 -0.147 -0.127 0.274 -0.138 -0.118 0.256 37 H 1 -0.3738 0.0448 0.9264 -0.4561 0.8608 -0.2257 0.8076 0.5069 0.3014 -5.0E-4 -5.0E-4 0.001 -0.271 -0.262 0.533 -0.097 -0.093 0.19 -0.09 -0.087 0.178 38 H 1 -0.1062 0.6876 0.7183 0.5576 -0.5569 0.6156 0.8233 0.4659 -0.3242 -5.0E-4 -5.0E-4 0.001 -0.283 -0.25 0.533 -0.101 -0.089 0.19 -0.094 -0.084 0.178 39 H 1 PT7887.800S 2024-07-23T10:33:47.000 -14.49494 -14.48369 -10.36453 -10.34519 -10.34517 -10.34503 -10.34495 -10.31405 -10.31377 -10.31063 -10.31062 -10.30108 -10.26092 -10.25884 -10.25882 -6.89636 -6.81767 -4.91464 -4.90510 -4.90510 -1.94883 -1.94622 -1.94620 -1.93798 -1.93798 -1.09797 -1.08143 -0.95148 -0.89512 -0.89019 -0.88746 -0.86451 -0.77616 -0.76882 -0.76761 -0.75782 -0.72305 -0.70900 -0.70002 -0.67409 -0.64097 -0.62363 -0.61084 -0.60041 -0.57322 -0.54282 -0.54201 -0.53835 -0.53734 -0.52749 -0.52149 -0.51228 -0.50957 -0.50893 -0.49722 -0.46055 -0.45954 -0.45671 -0.45631 -0.45506 -0.44822 -0.43953 -0.43345 -0.43129 -0.40443 -0.40434 -0.39231 -0.36932 -0.34788 -0.31471 -0.28804 -0.28689 -0.17869 0.00560 0.03154 0.08201 0.10419 0.11243 0.11685 0.12186 0.12517 0.14149 0.14230 0.15226 0.16027 0.16193 0.17067 0.17176 0.17730 0.17786 0.17916 0.18439 0.18606 0.18836 0.18917 0.19215 0.19560 0.19805 0.20420 0.20969 0.22325 0.22549 0.23004 0.23202 0.23416 0.23815 0.24237 0.25025 0.25123 0.25682 0.26008 0.26587 0.26930 0.27314 0.27779 0.28168 0.28853 0.29113 0.29665 0.30077 0.30398 0.31308 0.31695 0.32349 0.32567 0.33516 0.34159 0.34742 0.35147 0.36456 0.37458 0.38006 0.38376 0.38799 0.39042 0.39493 0.39975 0.40370 0.40568 0.41232 0.41699 0.42235 0.43593 0.44083 0.44582 0.44952 0.45044 0.45291 0.45529 0.46000 0.46396 0.47012 0.47287 0.47364 0.47889 0.48071 0.48413 0.48591 0.49064 0.49605 0.49734 0.50122 0.50468 0.51039 0.51091 0.51417 0.52053 0.52687 0.52886 0.52983 0.53704 0.54139 0.54608 0.54840 0.55121 0.55314 0.55604 0.56016 0.56546 0.56915 0.57442 0.58130 0.59110 0.59681 0.60082 0.60403 0.60961 0.61769 0.62101 0.62704 0.63020 0.63709 0.64870 0.65980 0.66978 0.67317 0.68427 0.69199 0.70320 0.70859 0.71922 0.72543 0.73217 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-07-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-941.3890177 S2=0.802414 S2-1=0. S2A=0.751598 RMSD=2.515e-09 Dipole=-3.6258042,1.3313457,0.0269736 Quadrupole=10.9350521,-10.4208748,-0.5141773,0.5997511,-0.0861454,-0.3471962 PG=C01 [X(C13H23B1I1N2)] 0 -1.0666088034 -1.6154848742 -1.1979782637 0 -1.0726432896 -1.6740133706 1.1275149131 0 -2.2236282543 -0.9292227919 1.1810248939 0 -2.8493990805 -0.4843066765 -0.0104960121 0 -2.2175716457 -0.8691315487 -1.2197054043 0 -0.5589280202 -1.9118291149 -2.1154637423 0 -2.6291141804 -0.6798030429 2.1605629534 0 -2.6301911208 -0.5885340992 -2.1877912259 0 0.8481519839 -2.7344072558 -0.0579391797 0 1.1716379212 -3.2337880279 0.9919729379 0 1.1751310722 -3.1831052426 -1.1294355936 0 -0.469386611 -2.0286973575 -0.0433210898 0 2.4343708699 -0.5111444279 -0.0074312629 0 3.6607388469 1.5673226147 0.0327425288 0 4.4910551227 1.5786170768 -1.2335676659 0 3.8610758688 1.5361053955 -2.1345892698 0 5.0838822572 2.5127792468 -1.2807325395 0 5.1947069954 0.7336752921 -1.2669064144 0 2.611140641 2.6584363373 0.0608925072 0 1.9644259668 2.6239062935 -0.8287211766 0 1.9719567128 2.5852814847 0.9535892181 0 3.1048283208 3.6495115681 0.0802937705 0 4.5018898917 1.5238771201 1.2911700973 0 3.8796832458 1.4421178156 2.1948730005 0 5.2057671462 0.6785160573 1.2817180372 0 5.0951612272 2.455306611 1.3737394631 0 -0.56582483 -2.0100592928 2.0317104804 0 -3.9826254839 0.2622177889 0.0052281895 0 -4.5883824244 0.8338707545 -1.1884487334 0 -4.7085547542 0.6000685902 1.2205278593 0 -5.6131597942 1.8221871522 -0.631251416 0 -5.0703126729 0.0500830905 -1.8031939008 0 -3.8321661254 1.329737086 -1.8182004832 0 -6.0192337972 1.1906577076 0.7010288356 0 -4.8730582897 -0.2922678793 1.8459538564 0 -4.1442790865 1.3322507927 1.8288306306 0 -5.1338367908 2.7983827447 -0.4572200509 0 -6.4581760972 1.9819904381 -1.3142753969 0 -6.4663704999 1.9055596623 1.4046479536 0 -6.7510224385 0.3851022813 0.5315386955