Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 57 58 268 (5D, 7F) def2SVP 72 72 C1[X(C11H12BIN)] C1[X(C11H12BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 283.8398699999999 0 2 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:-.7629,-2.0573,-1.1963;-.9275,-1.4409,1.0581;-2.3093,-1.3003,.9065;-2.9147,-1.5467,-.3143;-2.1233,-1.9496,-1.3893;-.0813,-2.3357,-1.9996;-2.897,-.9767,1.7651;-3.9927,-1.4222,-.4304;-2.5474,-2.1575,-2.3713;1.3976,-1.8498,.0401;1.8062,-2.2452,1.1046;1.8074,-2.4363,-.9354;-.1749,-1.8099,-.0074;2.1428,.3344,-.1798;-1.0369,1.6583,-.0976;-1.8152,1.665,-1.2529;-3.0949,2.2278,-1.2423;-3.5949,2.7997,-.0711;-2.805,2.8249,1.0802;-1.527,2.2593,1.0607;-1.4253,1.2249,-2.1791;-3.7037,2.227,-2.1515;-4.5935,3.2434,-.0604;-3.1863,3.2916,1.9933;-.9108,2.2882,1.9681;-.4674,-1.2589,2.0069; /usr/local/CompChem/Gaussian/g16/g16 Output=41_PhI_a.log chk=41_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 12 12 12 12 12 1 1 1 1 11 1 1 14 127 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 5 0 0 0 0 0 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 10 10 10 10 14 15 15 16 16 17 17 18 18 19 19 20 5 6 13 3 13 15 26 4 7 15 5 8 9 21 11 12 13 14 15 16 20 17 21 18 22 19 23 20 24 25 1.3783 1.0897 1.3492 1.3971 1.3558 3.3095 1.07 1.3848 1.0897 3.3735 1.3943 1.0913 1.0897 3.3449 1.2069 1.2097 1.5737 2.3182 3.4453 1.393 1.394 1.3981 1.097 1.396 1.0942 1.3965 1.0928 1.3977 1.094 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 6 3 3 13 13 15 2 2 4 4 7 3 3 5 1 1 1 4 4 9 11 11 11 12 12 13 1 1 2 10 2 2 2 3 3 3 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 6 13 13 13 26 15 26 26 4 7 7 15 15 5 8 8 4 9 21 9 21 21 12 13 14 13 14 14 2 10 10 15 14 16 20 14 16 20 16 20 20 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 16 122.2855 122.6332 115.0759 119.4126 120.2937 89.9286 120.2937 99.4727 120.6794 118.5397 120.773 93.3552 100.2238 118.8755 120.3534 120.7706 118.3491 119.6989 84.3305 121.9384 91.5032 92.8396 115.9562 111.9129 106.4699 109.0533 105.7498 107.1274 120.0317 117.2223 122.5416 93.617 67.5418 108.2153 97.1926 91.0417 92.3118 89.8978 119.8467 120.665 119.3824 120.4665 119.9803 119.5531 119.9455 120.1771 119.8763 119.7661 120.1214 120.102 119.8947 119.9071 120.1974 120.502 120.0681 119.4295 96.1556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 6 13 13 13 5 5 6 6 13 13 26 26 3 3 15 15 26 26 13 13 13 26 26 26 2 2 7 7 15 15 4 4 4 7 7 7 3 3 3 8 8 8 1 4 9 11 11 12 12 14 14 11 12 13 10 10 10 10 2 2 3 3 14 14 20 20 2 2 3 3 14 14 16 16 15 15 21 21 15 17 16 16 22 22 17 17 23 23 18 18 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 4 4 4 15 15 15 15 15 15 5 5 5 5 5 5 21 21 21 13 13 13 13 13 13 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 17 17 17 17 21 21 18 18 18 18 19 19 19 19 20 20 20 20 4 9 21 4 9 21 2 10 2 10 4 7 4 7 1 10 1 10 1 10 14 16 20 14 16 20 5 8 5 8 5 8 14 16 20 14 16 20 1 9 21 1 9 21 16 16 16 1 2 1 2 1 2 15 15 15 2 3 16 20 17 21 17 21 17 21 17 21 19 25 19 25 19 25 19 25 18 22 18 22 5 5 19 23 19 23 20 24 20 24 15 25 15 25 -178.0104 0.6762 -89.3633 1.104 179.7906 89.7512 0.106 -174.8309 179.2794 4.3425 0.6425 -178.3479 -179.3575 1.6521 -0.9812 173.6772 -80.0356 94.6227 179.0188 -6.3228 -46.497 69.0281 -166.7676 74.2467 -170.2282 -46.0239 0.5628 -179.1719 179.5305 -0.2042 75.5351 -104.1996 -108.2801 11.6473 131.0514 129.6225 -110.45 8.954 -1.4003 179.9441 -85.7687 178.3333 -0.3223 93.9648 -106.1092 12.2329 134.3156 -147.2688 37.9314 -17.623 167.5772 96.3889 -78.4109 -114.6669 121.4435 5.2226 17.2798 11.756 -81.5086 102.255 107.4934 -72.3996 89.0109 -90.8821 -178.4592 1.6478 -2.1743 177.9328 -113.4873 66.2743 -90.4479 89.3137 178.4016 -1.8368 2.1478 -178.0906 0.6209 -179.7572 -179.4856 0.1362 80.8222 -99.0717 0.9766 179.7973 -178.6464 0.1743 -1.003 178.685 -179.824 -0.136 -0.5666 179.6703 179.7462 -0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 283 A 268 A 476 283 972.7349152752 26 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. local minimum Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00148 0.00253 0.00317 0.00808 0.00984 0.01425 0.01696 0.01819 0.02104 0.02133 0.02140 0.02150 0.02164 0.02285 0.02407 0.02457 0.02559 0.02816 0.03115 0.03465 0.03715 0.04435 0.04600 0.05840 0.06466 0.06892 0.07537 0.08431 0.09166 0.09752 0.10543 0.11284 0.12453 0.13008 0.14939 0.15970 0.15999 0.16000 0.16012 0.16070 0.16236 0.17026 0.18601 0.20969 0.21684 0.22059 0.23970 0.24177 0.24664 0.32215 0.34002 0.34341 0.34370 0.34493 0.34663 0.34853 0.34861 0.34888 0.36454 0.38166 0.39235 0.41748 0.42178 0.44671 0.45240 0.46022 0.46485 0.47418 0.48047 0.51233 0.53186 -4.39608813e-08 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 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 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 2.61483 2.06106 2.53889 2.62004 2.53420 6.15365 2.05957 2.62644 2.05869 6.71464 2.63484 2.06241 2.05992 6.62513 2.28996 2.29083 3.00212 4.30536 6.22594 2.60688 2.60982 2.64806 2.06612 2.63986 2.06658 2.64084 2.06442 2.64716 2.06632 2.06630 2.14239 2.12323 2.01755 2.12531 2.13919 1.51182 2.01868 1.61484 2.07482 2.08546 2.12261 1.70654 1.80725 2.07670 2.10243 2.10402 2.07623 2.08605 1.41190 2.12091 1.61304 1.68073 2.02925 1.89105 1.89797 1.89126 1.88688 1.86052 2.09004 2.09338 2.09963 1.59426 1.27441 1.70422 1.42638 1.64687 1.40664 1.38104 2.02976 2.02916 2.17386 2.04781 2.12090 2.11448 2.09756 2.09235 2.09326 2.10219 2.09062 2.09032 2.09641 2.09399 2.09276 2.04853 2.11925 2.11540 1.51493 -3.13371 0.00504 -1.60271 0.00083 3.13958 1.53182 -0.00609 -3.12964 3.12893 0.00537 -0.00975 -3.12570 3.12857 0.01262 0.01063 3.13412 -1.53654 1.58695 -3.12790 -0.00441 -0.62436 1.38692 -2.73258 1.39274 -2.87916 -0.71548 0.00428 -3.12883 3.11966 -0.01345 1.17876 -1.95436 -1.68786 0.33601 2.57201 2.40929 -1.85003 0.38598 -0.00002 -3.13871 -1.41255 3.13309 -0.00560 1.72056 -1.70719 0.36886 2.49954 -2.80555 0.35419 -0.58955 2.57018 1.43763 -1.68582 -1.61897 2.44654 0.41642 0.06078 -0.08912 -1.51426 1.30746 1.48642 -1.65768 1.21686 -1.92723 2.79174 -0.35236 -0.00041 3.13868 -1.63346 1.51158 -1.22948 1.91557 -2.79181 0.35324 0.00044 -3.13770 -0.00234 3.13289 -3.14144 -0.00621 1.67163 -1.47256 0.00504 3.13448 -3.13018 -0.00074 -0.00500 3.12996 -3.13444 0.00052 0.00226 3.14041 -3.13271 0.00544 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00029 0.00029 0.00017 -0.00019 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00003 -0.00000 0.00004 0.00001 2.61483 2.06106 2.53889 2.62005 2.53420 6.15330 2.05957 2.62644 2.05869 6.71428 2.63484 2.06241 2.05992 6.62561 2.28996 2.29083 3.00204 4.30542 6.22597 2.60685 2.60982 2.64808 2.06613 2.63985 2.06659 2.64086 2.06442 2.64714 2.06632 2.06630 2.14239 2.12323 2.01754 2.12531 2.13919 1.51204 2.01869 1.61478 2.07483 2.08545 2.12261 1.70676 1.80712 2.07668 2.10244 2.10403 2.07624 2.08602 1.41195 2.12092 1.61298 1.68074 2.02921 1.89108 1.89794 1.89130 1.88687 1.86053 2.09003 2.09341 2.09960 1.59433 1.27434 1.70414 1.42641 1.64685 1.40656 1.38108 2.02986 2.02895 2.17393 2.04775 2.12102 2.11441 2.09757 2.09233 2.09326 2.10220 2.09062 2.09031 2.09640 2.09399 2.09278 2.04851 2.11923 2.11544 1.51476 -3.13379 0.00495 -1.60284 0.00079 3.13953 1.53173 -0.00622 -3.12971 3.12882 0.00534 -0.00974 -3.12579 3.12875 0.01270 0.01079 3.13421 -1.53651 1.58691 -3.12791 -0.00449 -0.62453 1.38688 -2.73254 1.39258 -2.87919 -0.71543 0.00409 -3.12894 3.11958 -0.01345 1.17868 -1.95436 -1.68795 0.33603 2.57212 2.40916 -1.85005 0.38604 0.00019 -3.13849 -1.41236 3.13322 -0.00546 1.72067 -1.70708 0.36898 2.49967 -2.80519 0.35461 -0.58920 2.57060 1.43800 -1.68538 -1.61923 2.44636 0.41620 0.06097 -0.08888 -1.51391 1.30774 1.48653 -1.65791 1.21694 -1.92750 2.79173 -0.35271 -0.00028 3.13846 -1.63350 1.51158 -1.22949 1.91559 -2.79185 0.35324 0.00033 -3.13778 -0.00239 3.13283 -3.14114 -0.00593 1.67180 -1.47276 0.00502 3.13446 -3.13019 -0.00075 -0.00497 3.12998 -3.13441 0.00054 0.00229 3.14040 -3.13267 0.00545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000998 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.064163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 2 3 3 3 4 4 5 5 10 10 10 10 14 15 15 16 16 17 17 18 18 19 19 20 5 6 13 3 13 15 26 4 7 15 5 8 9 21 11 12 13 14 15 16 20 17 21 18 22 19 23 20 24 25 1.3837 1.0907 1.3435 1.3865 1.341 3.2564 1.0899 1.3898 1.0894 3.5532 1.3943 1.0914 1.0901 3.5059 1.2118 1.2123 1.5887 2.2783 3.2946 1.3795 1.3811 1.4013 1.0933 1.397 1.0936 1.3975 1.0924 1.4008 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 13 13 15 2 2 4 4 7 3 3 5 1 1 1 4 4 9 11 11 11 12 12 13 1 1 2 10 2 2 2 3 3 3 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 6 13 13 13 26 15 26 26 4 7 7 15 15 5 8 8 4 9 21 9 21 21 12 13 14 13 14 14 2 10 10 15 14 16 20 14 16 20 16 20 20 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 16 122.75 121.652 115.5969 121.7711 122.5668 86.6206 115.6618 92.5234 118.8783 119.4882 121.6166 97.7775 103.5477 118.9864 120.4605 120.5513 118.9591 119.5218 80.8959 121.519 92.4206 96.2989 116.2673 108.349 108.7456 108.3612 108.11 106.6001 119.7505 119.9416 120.2999 91.3442 73.0186 97.6446 81.7256 94.359 80.5947 79.1276 116.2964 116.262 124.5532 117.3308 121.5186 121.1505 120.1812 119.8828 119.935 120.4465 119.7836 119.7663 120.1155 119.9769 119.9065 117.3722 121.424 121.2034 86.7988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 6 6 6 13 13 13 5 5 6 6 13 13 26 26 3 3 15 15 26 26 13 13 13 26 26 26 2 2 7 7 15 15 4 4 4 7 7 7 3 3 3 8 8 8 1 4 9 11 11 12 12 14 14 11 12 13 10 10 10 10 2 2 3 3 14 14 20 20 2 2 3 3 14 14 16 16 15 15 21 21 15 17 16 16 22 22 17 17 23 23 18 18 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 4 4 4 15 15 15 15 15 15 5 5 5 5 5 5 21 21 21 13 13 13 13 13 13 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 17 17 17 17 21 21 18 18 18 18 19 19 19 19 20 20 20 4 9 21 4 9 21 2 10 2 10 4 7 4 7 1 10 1 10 1 10 14 16 20 14 16 20 5 8 5 8 5 8 14 16 20 14 16 20 1 9 21 1 9 21 16 16 16 1 2 1 2 1 2 15 15 15 2 3 16 20 17 21 17 21 17 21 17 21 19 25 19 25 19 25 19 25 18 22 18 22 5 5 19 23 19 23 20 24 20 24 15 25 15 -179.5482 0.2889 -91.8286 0.0476 179.8846 87.7671 -0.3488 -179.3152 179.2742 0.3078 -0.5587 -179.0894 179.2538 0.7231 0.6093 179.572 -88.0373 90.9254 -179.2154 -0.2527 -35.773 79.4649 -156.5651 79.7982 -164.964 -40.994 0.2455 -179.2688 178.7435 -0.7708 67.5378 -111.9765 -96.7071 19.2519 147.3656 138.0423 -105.9987 22.115 -0.001 -179.8346 -80.9329 179.5129 -0.3208 98.581 -97.8147 21.134 143.2132 -160.746 20.2933 -33.7787 147.2606 82.3703 -96.5904 -92.7603 140.1763 23.8594 3.4824 -5.1063 -86.7608 74.912 85.1655 -94.9779 69.7209 -110.4224 159.9547 -20.1886 -0.0233 179.8334 -93.5906 86.6071 -70.4438 109.7539 -159.9587 20.239 0.0255 -179.7768 -0.1339 179.5013 -179.9911 -0.3559 95.7771 -84.3717 0.289 179.5925 -179.3459 -0.0425 -0.2866 179.3335 -179.5902 0.03 0.1293 179.9321 -179.4911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0194496754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8398699999999 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C11H12BIN(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 0 283.8398699999999 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:.0614,2.2689,-.6526;.7448,1.3169,1.352;2.0791,1.5411,1.0489;2.4,2.1496,-.1587;1.3707,2.5194,-1.0236;-.7901,2.5254,-1.2839;2.8495,1.2167,1.7475;3.4423,2.3277,-.4287;1.5755,2.9967,-1.9819;-1.7565,1.3978,.8952;-1.8268,1.2334,2.0938;-2.4375,2.2889,.4351;-.2397,1.6809,.5174;-2.3348,-.5448,-.1452;.8139,-1.5063,-.2694;1.5422,-1.0746,-1.3586;2.9388,-1.0852,-1.2438;3.543,-1.5178,-.0609;2.7635,-1.9494,1.0157;1.3661,-1.9454,.9179;1.0528,-.7393,-2.2769;3.5571,-.7593,-2.0849;4.6324,-1.5297,.0192;3.2447,-2.2968,1.9341;.7391,-2.2803,1.7487;.4261,.8339,2.2756; 0.6974797 0.3336570 0.2653287 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= 283 283 283 283 283 MxSgAt= 26 MxSgA2= 26. 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= 283 283 283 283 283 MxSgAt= 26 MxSgA2= 26. 1 0.7643 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 C C C C C H H H H B H H N I C C C C C C H H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 1 -0.00023 0.00030 0.00027 -0.00038 0.00007 0.00001 -0.00004 0.00001 -0.00002 -0.00042 0.00018 0.00021 0.00080 0.00003 0.67241 0.00948 0.05103 -0.01364 0.05067 0.00910 0.00882 0.00159 0.00119 0.00159 0.00871 0.00005 -0.25859 0.33574 0.30845 -0.42473 0.08231 0.02324 -0.17205 0.05690 -0.06740 -0.60930 0.79499 0.92791 0.25842 0.03024 755.92241 10.65453 57.36622 -15.33835 56.96521 10.22479 39.41501 7.10591 5.32232 7.08666 38.91432 0.23812 -0.09227 0.11980 0.11006 -0.15155 0.02937 0.00829 -0.06139 0.02030 -0.02405 -0.21741 0.28367 0.33110 0.09221 0.01079 269.73191 3.80180 20.46969 -5.47311 20.32660 3.64846 14.06426 2.53556 1.89913 2.52870 13.88560 0.08497 -0.08626 0.11199 0.10289 -0.14168 0.02746 0.00775 -0.05739 0.01898 -0.02248 -0.20324 0.26518 0.30952 0.08620 0.01009 252.14857 3.55397 19.13531 -5.11632 19.00155 3.41062 13.14743 2.37028 1.77533 2.36385 12.98042 0.07943 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 -0.001817 -0.002900 -0.003842 -0.001215 -0.002526 -0.000813 -0.001473 -0.000463 -0.001223 0.001997 0.000634 0.000600 0.001730 0.035644 0.851320 0.048847 0.036658 0.035117 0.035817 0.042657 -0.008091 0.001782 0.000459 0.001047 -0.008857 -0.002184 0.003698 0.003987 0.006301 0.003472 0.004627 0.001965 0.001487 0.001975 0.001963 -0.000159 0.000365 0.001094 0.004449 -0.016615 -0.361201 -0.089624 -0.002370 -0.047152 -0.001859 -0.070974 -0.008770 -0.004144 -0.001780 -0.002951 -0.005942 0.000801 -0.001882 -0.001087 -0.002459 -0.002257 -0.002102 -0.001152 -0.000014 -0.001512 -0.000740 -0.001837 -0.000999 -0.001694 -0.006179 -0.019029 -0.490119 0.040777 -0.034288 0.012035 -0.033958 0.028318 0.016862 0.002362 0.001321 0.001904 0.014799 0.001383 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 -0.001616 -0.002107 0.001819 0.002235 0.000408 -0.001551 0.001749 0.001944 0.000476 -0.002373 -0.001586 -0.001723 -0.009489 -0.010926 -0.119033 0.002199 -0.001304 -0.008128 -0.006552 -0.041601 0.003059 0.002026 -0.000424 -0.003343 -0.002982 -0.001699 0.000326 -0.001093 0.000885 0.000112 -0.000228 0.000589 0.001567 -0.000005 -0.000274 -0.000414 -0.000881 0.000201 -0.002936 -0.000962 -0.012413 -0.062391 -0.004872 -0.003033 0.005944 0.045523 -0.008272 -0.006895 -0.000217 0.006249 0.006741 -0.001703 -0.001482 0.004620 0.004816 -0.000272 -0.000793 -0.001544 0.003061 0.000094 -0.001360 0.000320 0.001305 -0.000392 0.002910 0.000225 0.059603 -0.047685 0.015871 -0.029540 0.015501 -0.066817 -0.009943 -0.002136 -0.001546 -0.003495 -0.012912 0.004385 0.6738 0.3422 0.6549 -0.6945 -0.0096 0.7194 -0.2525 0.9396 -0.2312 -0.0023 -0.0022 0.0045 -0.311 -0.292 0.604 -0.111 -0.104 0.215 -0.104 -0.097 0.201 1 C 13 -0.2935 -0.5422 0.7873 0.9286 0.0337 0.3695 -0.2269 0.8395 0.4936 -0.0039 -0.0034 0.0073 -0.518 -0.458 0.976 -0.185 -0.163 0.348 -0.173 -0.153 0.326 2 C 13 -0.1621 -0.376 0.9123 0.974 -0.2094 0.0868 0.1585 0.9026 0.4001 -0.0046 -0.0042 0.0088 -0.617 -0.558 1.175 -0.22 -0.199 0.419 -0.206 -0.186 0.392 3 C 13 -0.5189 0.2353 0.8218 0.7703 -0.2881 0.5689 0.3706 0.9282 -0.0318 -0.0024 -0.002 0.0044 -0.323 -0.264 0.587 -0.115 -0.094 0.209 -0.108 -0.088 0.196 4 C 13 0.922 -0.0096 0.387 -0.3826 0.1307 0.9146 0.0593 0.9914 -0.1168 -0.0026 -0.0021 0.0047 -0.352 -0.284 0.637 -0.126 -0.101 0.227 -0.118 -0.095 0.212 5 C 13 0.1286 0.4218 0.8975 0.9176 0.2926 -0.269 -0.376 0.8582 -0.3494 -0.0018 -0.0015 0.0033 -0.957 -0.79 1.747 -0.341 -0.282 0.623 -0.319 -0.263 0.583 6 H 1 -0.589 -0.3117 0.7456 0.7277 -0.6059 0.3215 0.3516 0.7319 0.5837 -0.0025 -0.0022 0.0048 -1.351 -1.194 2.544 -0.482 -0.426 0.908 -0.451 -0.398 0.849 7 H 1 0.6833 -0.3902 0.6171 -0.5467 0.2868 0.7867 0.4839 0.8749 0.0174 -0.0016 -0.0015 0.0031 -0.842 -0.787 1.628 -0.3 -0.281 0.581 -0.281 -0.262 0.543 8 H 1 0.6856 0.1889 0.7031 0.7142 -0.3614 -0.5994 0.1409 0.9131 -0.3826 -0.0014 -0.0012 0.0026 -0.732 -0.659 1.391 -0.261 -0.235 0.496 -0.244 -0.22 0.464 9 H 1 -0.0344 -0.2262 0.9735 0.5471 0.8109 0.2077 0.8364 -0.5397 -0.0959 -0.0019 -0.0017 0.0036 -0.325 -0.287 0.612 -0.116 -0.103 0.218 -0.108 -0.096 0.204 10 B 11 -0.0514 -0.5442 0.8374 0.7539 0.5288 0.3899 0.655 -0.6514 -0.383 -0.0018 -9.0E-4 0.0027 -0.957 -0.498 1.455 -0.341 -0.178 0.519 -0.319 -0.166 0.485 11 H 1 0.0277 0.1531 0.9878 0.7597 0.639 -0.1203 -0.6496 0.7538 -0.0986 -0.0017 -9.0E-4 0.0026 -0.933 -0.47 1.404 -0.333 -0.168 0.501 -0.311 -0.157 0.468 12 H 1 0.431 0.1282 0.8932 0.6325 0.6631 -0.4004 -0.6436 0.7375 0.2047 -0.0072 -0.0064 0.0135 -0.277 -0.245 0.522 -0.099 -0.088 0.186 -0.092 -0.082 0.174 13 N 14 -0.008 -0.1276 0.9918 0.1973 0.9721 0.1267 0.9803 -0.1967 -0.0174 -0.0191 -0.0188 0.0379 -2.048 -2.021 4.069 -0.731 -0.721 1.452 -0.683 -0.674 1.357 14 I 127 -0.0247 -0.3794 0.9249 0.0952 0.9201 0.38 0.9952 -0.0974 -0.0134 -0.5142 -0.3489 0.8631 -69.006 -46.819 115.825 -24.623 -16.706 41.329 -23.018 -15.617 38.635 15 C 13 0.1275 0.9273 0.352 0.7146 -0.332 0.6157 -0.6878 -0.1731 0.705 -0.1074 -0.0059 0.1134 -14.415 -0.795 15.211 -5.144 -0.284 5.428 -4.808 -0.265 5.074 16 C 13 0.0516 -0.3777 0.9245 0.0921 0.9236 0.3721 0.9944 -0.0659 -0.0825 -0.041 0.0039 0.0371 -5.508 0.523 4.985 -1.965 0.187 1.779 -1.837 0.174 1.663 17 C 13 0.0906 0.9204 0.3804 -0.0259 -0.3797 0.9248 0.9955 -0.0936 -0.0106 -0.0602 0.0242 0.0359 -8.073 3.254 4.819 -2.881 1.161 1.72 -2.693 1.085 1.608 18 C 13 -0.1035 -0.3807 0.9189 0.1148 0.9131 0.3913 0.988 -0.146 0.0508 -0.0411 0.004 0.0371 -5.509 0.531 4.977 -1.966 0.19 1.776 -1.837 0.177 1.66 19 C 13 0.1289 0.9054 0.4045 0.7479 0.1791 -0.6392 0.6512 -0.3849 0.654 -0.1067 -0.0062 0.113 -14.324 -0.834 15.158 -5.111 -0.298 5.409 -4.778 -0.278 5.056 20 C 13 -0.124 0.9491 0.2894 0.9535 0.0333 0.2995 -0.2746 -0.3131 0.9092 -0.0122 -0.0106 0.0228 -6.51 -5.646 12.157 -2.323 -2.015 4.338 -2.172 -1.883 4.055 21 H 1 0.6611 0.2496 0.7076 -0.3244 0.9454 -0.0305 -0.6766 -0.2094 0.706 -0.0048 -0.0048 0.0096 -2.579 -2.545 5.124 -0.92 -0.908 1.828 -0.86 -0.849 1.709 22 H 1 0.1588 0.9119 0.3784 0.9869 -0.157 -0.036 -0.0266 -0.3792 0.9249 -0.0025 5.0E-4 0.002 -1.331 0.285 1.046 -0.475 0.102 0.373 -0.444 0.095 0.349 23 H 1 0.645 0.7325 -0.2175 -0.4207 0.5781 0.6992 0.6379 -0.3595 0.6811 -0.0049 -0.0047 0.0096 -2.591 -2.532 5.123 -0.925 -0.903 1.828 -0.864 -0.845 1.709 24 H 1 -0.1336 0.8804 0.455 0.9646 0.2208 -0.144 0.2273 -0.4197 0.8788 -0.0122 -0.0105 0.0227 -6.489 -5.627 12.117 -2.316 -2.008 4.323 -2.165 -1.877 4.042 25 H 1 2.85754507e+00 1.88969318e+00 1.66037955e-01 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 6 6 6 6 6 1 1 1 1 5 1 1 7 53 6 6 6 6 6 6 1 1 1 1 1 1 0.004960937 0.000574986 0.002818898 -0.018667982 -0.007624203 -0.031512527 0.007822521 0.000735464 0.010160921 -0.001071927 -0.001821162 -0.004681914 -0.004607810 0.002372775 0.002851571 0.000419314 -0.000056146 0.000324154 -0.000328804 0.000051611 0.000387199 0.000089591 0.000056264 0.000019916 -0.000162956 -0.000051734 -0.000067948 0.009079177 0.005673088 0.001302816 -0.002826805 -0.001054860 0.002884456 -0.001003064 -0.001779126 0.000139618 -0.005235366 0.005710472 0.005907686 -0.004899367 -0.003549954 0.000605279 -0.027356417 0.015721175 -0.000563209 0.014901761 -0.009591729 -0.005830552 -0.001246934 0.000578232 0.003863890 0.000580621 0.000264834 0.000030690 -0.002368156 -0.001155348 -0.003889185 0.016272899 -0.007050922 0.006302349 -0.000640208 0.000747775 0.000991650 0.001476147 -0.000454542 0.000208432 0.000302975 -0.000095285 -0.000027541 0.001411503 -0.000671790 -0.000272813 -0.000838953 0.000095555 -0.001238580 0.013937306 0.002374568 0.009284743 0.031512527 0.007127142 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7633 0.7628 0.7628 0.7627 0.7626 0.7626 0.7626 0.7627 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7628 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7628 0.7628 0.7628 open 1 1 1 -803.204488482149 -803.204494693151 -0.000006211002 -803.204495043270 -0.000000350118 -803.204495056143 -0.000000012874 -803.204495064631 -0.000000008487 -803.204495065084 -0.000000000453 -803.204495065238 -0.000000000154 -803.204495065270 -0.000000000032 -803.204495065283 -0.000000000013 -803.204495065280 0.000000000003 -803.204495065 10 0.7628 6.132235773685e+02 -3.793958183945e+03 1.380400423532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572696714 LenY= 1572616184 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. 0.7628 (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 C C C C C H H H H B H H N I C C C C C C H H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 1 -0.00024 -0.00026 0.00007 -0.00016 0.00005 0.00001 -0.00000 0.00002 -0.00001 -0.00068 0.00000 0.00047 0.00089 0.00005 0.59824 0.00150 0.05518 -0.01168 0.05465 0.00120 0.00958 0.00202 0.00096 0.00199 0.00946 0.00002 -0.27352 -0.29034 0.08285 -0.18514 0.05098 0.04010 -0.01515 0.09949 -0.03407 -0.97120 0.00267 2.09740 0.28831 0.04097 672.53796 1.68759 62.03699 -13.13607 61.43720 1.35263 42.81804 9.00772 4.28544 8.91041 42.27423 0.06818 -0.09760 -0.10360 0.02956 -0.06606 0.01819 0.01431 -0.00541 0.03550 -0.01216 -0.34655 0.00095 0.74840 0.10288 0.01462 239.97827 0.60217 22.13634 -4.68728 21.92232 0.48265 15.27854 3.21418 1.52915 3.17946 15.08450 0.02433 -0.09124 -0.09685 0.02764 -0.06175 0.01700 0.01338 -0.00506 0.03319 -0.01136 -0.32396 0.00089 0.69962 0.09617 0.01367 224.33452 0.56292 20.69331 -4.38172 20.49324 0.45119 14.28256 3.00465 1.42947 2.97219 14.10117 0.02274 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 -0.001719 -0.002947 -0.001338 -0.000126 -0.001670 -0.001209 -0.000183 -0.000005 -0.000908 0.000390 -0.000407 -0.000215 -0.001329 0.029551 0.899537 0.047461 0.038031 0.034532 0.036407 0.031195 -0.007467 0.002619 0.001028 0.000525 -0.009583 -0.002750 0.003908 0.003839 0.002987 0.001732 0.003423 0.002683 0.000744 0.001156 0.001670 0.001340 0.000345 0.001779 0.005677 -0.009646 -0.396195 -0.080060 -0.002881 -0.046209 -0.003386 -0.082431 -0.007493 -0.003983 -0.002114 -0.003866 -0.007747 0.000832 -0.002189 -0.000892 -0.001649 -0.001606 -0.001753 -0.001474 -0.000562 -0.001151 -0.000762 -0.001731 0.000061 -0.001564 -0.004348 -0.019905 -0.503341 0.032599 -0.035150 0.011677 -0.033021 0.051236 0.014961 0.001364 0.001086 0.003342 0.017330 0.001918 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 -0.000366 0.000813 0.002426 0.002112 0.001096 -0.000976 0.002028 0.001684 0.000667 -0.002584 -0.001431 -0.001320 -0.003599 -0.022571 -0.012435 0.026211 0.000198 0.001444 -0.004467 -0.012941 0.003256 0.002732 0.000156 -0.002428 -0.001893 -0.000002 0.000031 0.000738 0.001111 -0.000013 -0.000255 0.000130 0.001599 -0.000029 -0.000292 -0.001036 -0.001069 -0.000271 -0.001774 -0.004014 0.105249 -0.049972 -0.000040 0.001581 0.010530 0.051155 -0.008659 -0.006797 0.000018 0.006603 0.004605 0.000184 -0.001249 0.004523 0.002644 -0.000424 -0.000520 -0.001159 0.001784 0.000014 -0.001019 0.001217 0.002300 0.000732 0.003488 0.001770 0.050536 -0.055414 0.013920 -0.025760 0.013829 -0.053614 -0.010626 -0.002539 -0.001415 -0.003053 -0.010716 0.004527 0.0571 0.196 0.9789 0.9964 0.0496 -0.0681 -0.0619 0.9794 -0.1924 -0.0024 -0.0017 0.0042 -0.327 -0.233 0.56 -0.117 -0.083 0.2 -0.109 -0.078 0.187 1 C 13 -0.312 -0.4638 0.8292 0.9436 -0.2534 0.2133 0.1111 0.8489 0.5167 -0.0037 -0.003 0.0067 -0.497 -0.402 0.899 -0.177 -0.144 0.321 -0.166 -0.134 0.3 2 C 13 -0.0205 -0.4055 0.9138 0.9269 -0.3503 -0.1346 0.3747 0.8443 0.3831 -0.0028 -0.0024 0.0053 -0.382 -0.324 0.706 -0.136 -0.116 0.252 -0.127 -0.108 0.236 3 C 13 -0.4698 0.377 0.7982 0.6968 -0.3968 0.5975 0.542 0.8369 -0.0763 -0.0018 -0.0013 0.0031 -0.241 -0.18 0.421 -0.086 -0.064 0.15 -0.081 -0.06 0.14 4 C 13 0.797 -0.1039 0.595 -0.5687 0.2025 0.7972 0.2033 0.9738 -0.1023 -0.002 -0.0017 0.0037 -0.269 -0.228 0.497 -0.096 -0.082 0.177 -0.09 -0.076 0.166 5 C 13 0.2855 0.2969 0.9112 0.9336 0.1285 -0.3344 -0.2164 0.9462 -0.2405 -0.0018 -0.0014 0.0032 -0.966 -0.742 1.708 -0.345 -0.265 0.609 -0.322 -0.247 0.57 6 H 1 -0.6818 0.0289 0.731 -0.4787 0.738 -0.4756 0.5532 0.6742 0.4893 -0.002 -0.0017 0.0037 -1.058 -0.918 1.976 -0.377 -0.328 0.705 -0.353 -0.306 0.659 7 H 1 0.7427 -0.5288 0.4107 -0.3336 0.2396 0.9118 0.5806 0.8142 -0.0015 -0.0012 -0.0011 0.0024 -0.651 -0.606 1.257 -0.232 -0.216 0.449 -0.217 -0.202 0.419 8 H 1 0.4809 0.1945 0.8549 0.8468 -0.3557 -0.3954 0.2272 0.9142 -0.3357 -0.0012 -0.0011 0.0022 -0.618 -0.561 1.179 -0.22 -0.2 0.421 -0.206 -0.187 0.393 9 H 1 0.2039 -0.1827 0.9618 0.7604 0.6484 -0.038 -0.6167 0.7391 0.2711 -0.0022 -0.0018 0.0039 -0.373 -0.302 0.675 -0.133 -0.108 0.241 -0.125 -0.101 0.225 10 B 11 0.1869 0.7231 -0.665 0.8843 0.171 0.4345 -0.4278 0.6692 0.6075 -0.0021 -0.0012 0.0033 -1.142 -0.645 1.786 -0.407 -0.23 0.637 -0.381 -0.215 0.596 11 H 1 -0.0053 -0.2069 0.9784 0.9008 0.4237 0.0945 -0.4341 0.8818 0.1841 -0.0017 -9.0E-4 0.0026 -0.916 -0.461 1.377 -0.327 -0.164 0.491 -0.306 -0.154 0.459 12 H 1 0.2026 -0.2304 0.9518 0.9032 0.4196 -0.0907 -0.3785 0.878 0.2931 -0.0056 -0.0028 0.0084 -0.215 -0.109 0.324 -0.077 -0.039 0.116 -0.072 -0.036 0.108 13 N 14 0.1407 0.1359 0.9807 0.3959 0.9002 -0.1816 0.9075 -0.4138 -0.0728 -0.0202 -0.0199 0.0402 -2.175 -2.142 4.317 -0.776 -0.764 1.541 -0.726 -0.715 1.44 14 I 127 -0.0716 -0.3564 0.9316 -0.0202 0.9343 0.3559 0.9972 -0.0066 0.0742 -0.5308 -0.3767 0.9074 -71.225 -50.546 121.771 -25.415 -18.036 43.451 -23.758 -16.86 40.618 15 C 13 -0.0408 0.9301 0.3652 0.7298 -0.2219 0.6466 0.6824 0.2928 -0.6697 -0.103 -0.0048 0.1077 -13.817 -0.642 14.459 -4.93 -0.229 5.159 -4.609 -0.214 4.823 16 C 13 0.0014 -0.3485 0.9373 -0.0048 0.9373 0.3485 1.0 0.005 4.0E-4 -0.0403 0.0023 0.038 -5.411 0.308 5.104 -1.931 0.11 1.821 -1.805 0.103 1.702 17 C 13 -0.0211 0.9343 0.3558 -0.073 -0.3564 0.9315 0.9971 -0.0063 0.0758 -0.0561 0.0214 0.0346 -7.522 2.873 4.649 -2.684 1.025 1.659 -2.509 0.958 1.551 18 C 13 -0.1477 -0.3636 0.9198 0.0078 0.9295 0.3687 0.989 -0.0617 0.1344 -0.0402 0.0021 0.0381 -5.392 0.277 5.115 -1.924 0.099 1.825 -1.798 0.092 1.706 19 C 13 -0.0408 0.9384 0.3431 0.8194 0.2279 -0.5259 0.5717 -0.2597 0.7783 -0.1015 -0.0052 0.1067 -13.617 -0.703 14.319 -4.859 -0.251 5.109 -4.542 -0.234 4.776 20 C 13 0.1169 0.9092 0.3996 0.9472 -0.2231 0.2305 -0.2987 -0.3516 0.8872 -0.0117 -0.0103 0.0221 -6.267 -5.518 11.784 -2.236 -1.969 4.205 -2.09 -1.84 3.931 21 H 1 -0.053 0.9457 0.3208 0.6993 -0.1942 0.688 0.7129 0.2608 -0.651 -0.005 -0.0048 0.0098 -2.666 -2.575 5.242 -0.951 -0.919 1.87 -0.889 -0.859 1.748 22 H 1 -0.0413 0.9345 0.3536 0.9971 0.0158 0.0748 -0.0643 -0.3556 0.9324 -0.0027 0.001 0.0016 -1.417 0.551 0.867 -0.506 0.196 0.309 -0.473 0.184 0.289 23 H 1 0.0252 0.9449 0.3265 0.7963 0.1785 -0.578 0.6044 -0.2745 0.7479 -0.005 -0.0048 0.0098 -2.66 -2.568 5.228 -0.949 -0.916 1.866 -0.887 -0.857 1.744 24 H 1 0.1286 0.9369 0.3252 0.9795 -0.0687 -0.1896 0.1553 -0.3429 0.9265 -0.0117 -0.0103 0.0221 -6.256 -5.518 11.774 -2.232 -1.969 4.201 -2.087 -1.841 3.927 25 H 1 PT16359.700S 2024-07-20T02:27:18.000 -14.53921 -10.38880 -10.38836 -10.36644 -10.35449 -10.35293 -10.32052 -10.31700 -10.31619 -10.31138 -10.31135 -10.31123 -6.90073 -6.85194 -4.91851 -4.91091 -4.90959 -1.95294 -1.95080 -1.94972 -1.94314 -1.94309 -1.11497 -0.96174 -0.95163 -0.90949 -0.84890 -0.84072 -0.77929 -0.77440 -0.73903 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1.05653 1.09497 1.11787 1.16816 1.17406 1.18960 1.19837 1.25284 1.26780 1.28973 1.30384 1.30902 1.32065 1.32918 1.34171 1.34757 1.35420 1.37364 1.39376 1.40340 1.41801 1.47823 1.52082 1.52860 1.54173 1.54665 1.61095 1.68978 1.71533 1.72425 1.73722 1.75487 1.77335 1.79135 1.79794 1.80299 1.81817 1.82256 1.82720 1.83002 1.83342 1.84998 1.85485 1.86325 1.86840 1.87844 1.89196 1.91584 1.93788 1.96986 1.98521 1.99590 2.00449 2.01035 2.02380 2.03547 2.03924 2.06266 2.06331 2.07648 2.08351 2.11243 2.13874 2.16486 2.18669 2.20049 2.21672 2.24108 2.24399 2.27947 2.31093 2.34414 2.34846 2.37321 2.38389 2.38810 2.39457 2.40171 2.41289 2.43748 2.45212 2.48337 2.48506 2.60511 2.61503 2.63018 2.63897 2.67266 2.68095 2.69469 2.72342 2.73077 2.76479 2.77353 2.78056 2.79894 2.81619 2.85819 2.91049 2.93184 2.94510 2.97402 3.01898 3.05793 3.10461 3.17619 3.18704 3.19855 3.27544 3.36684 3.67645 3.72463 18.89688 19.01561 19.10290 56.76044 -14.53917 -10.38880 -10.38837 -10.36646 -10.35448 -10.35292 -10.31583 -10.31503 -10.31187 -10.31185 -10.31180 -10.30625 -6.90027 -6.85197 -4.91826 -4.91016 -4.90934 -1.95262 -1.95028 -1.94952 -1.94263 -1.94260 -1.11493 -0.95523 -0.95087 -0.90949 -0.84592 -0.82894 -0.77927 -0.77428 -0.73623 -0.69750 -0.68754 -0.67536 -0.62768 -0.60545 -0.60225 -0.59385 -0.56519 -0.56006 -0.53899 -0.53526 -0.51527 -0.50601 -0.49501 -0.46922 -0.46742 -0.45329 -0.43595 -0.43032 -0.40034 -0.38943 -0.34211 -0.33702 -0.33273 -0.29368 -0.28658 -0.02026 0.00605 0.01201 0.04898 0.06794 0.10892 0.13262 0.14361 0.14858 0.15988 0.17318 0.18178 0.18993 0.19206 0.20543 0.21448 0.22461 0.22930 0.23792 0.24344 0.27278 0.29595 0.31341 0.32479 0.33273 0.34528 0.35044 0.35774 0.36449 0.37860 0.38951 0.39815 0.40257 0.42327 0.42449 0.45402 0.46341 0.46654 0.47381 0.48944 0.50046 0.50654 0.51271 0.51958 0.53124 0.53409 0.53592 0.53988 0.55105 0.55691 0.56224 0.57097 0.58008 0.58672 0.59644 0.60433 0.61612 0.61884 0.64460 0.66964 0.67649 0.68637 0.68923 0.69674 0.71789 0.72227 0.72528 0.73381 0.74530 0.74747 0.74918 0.75733 0.77207 0.77849 0.78679 0.79244 0.79900 0.80605 0.81161 0.82058 0.82656 0.82999 0.83602 0.85252 0.87630 0.88393 0.89303 0.90355 0.91355 0.96071 0.97903 0.99644 1.01125 1.02252 1.04634 1.05975 1.09618 1.11976 1.16971 1.17509 1.19215 1.19924 1.25374 1.27007 1.28990 1.30469 1.30977 1.32111 1.33193 1.34246 1.34879 1.35582 1.37604 1.39478 1.40388 1.41896 1.47896 1.52413 1.53073 1.54350 1.57247 1.61127 1.69061 1.72392 1.72527 1.73888 1.75656 1.77803 1.79307 1.79851 1.80387 1.81982 1.82502 1.82969 1.83187 1.83545 1.85216 1.86153 1.86437 1.87261 1.88353 1.89457 1.93079 1.94558 1.97030 1.98662 2.00175 2.01079 2.01217 2.02449 2.03659 2.04097 2.06381 2.06411 2.07695 2.08371 2.12798 2.13917 2.16662 2.18695 2.20100 2.21779 2.24371 2.25607 2.28472 2.31142 2.34420 2.35294 2.37903 2.38761 2.39444 2.40180 2.40577 2.42335 2.44226 2.45374 2.48343 2.48516 2.60959 2.61544 2.63024 2.63903 2.67444 2.68142 2.69503 2.73178 2.73874 2.76483 2.77360 2.78114 2.80030 2.81665 2.85823 2.93200 2.93482 2.94530 2.97888 3.01920 3.05796 3.11334 3.17621 3.18706 3.20332 3.28345 3.36686 3.68303 3.72464 18.89723 19.01720 19.10327 56.76060 2-A. 3.01286330e+00 1.40814152e+00 -1.35547792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6579 3.5791 -0.3445 8.4601 -105.0085 -101.9468 -97.0616 6.0308 2.9841 -7.3011 -3.6696 -0.6078 4.2774 6.0308 2.9841 -7.3011 -32.7414 -11.8160 -12.2995 -27.9267 -1.6315 -7.1053 -18.7908 -6.2815 -13.4982 -5.0600 -2784.1655 -1629.0500 -574.8953 122.6982 39.2686 138.1111 -72.9082 36.7518 -32.3869 -740.6769 -563.0824 -342.8632 -30.4082 24.1122 36.5552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -803.2044951 0.762755 0. 0.750096 4.814E-9 8.723E-6 -1.0616439,-3.6448886,4.7065325,5.0331729,-0.1205163,4.4432655 C01 [X(C11H12B1I1N1)] -3.2312289 -0.7982703 -0.0224829 -0.000003994 0.000001883 -0.000004535 0.000006359 0.000010152 -0.000006364 0.000001385 0.000010903 -0.000012560 -0.000010330 -0.000014528 0.000004422 -0.000002931 -0.000009274 0.000016710 0.000000127 -0.000001420 0.000002782 0.000000987 0.000004171 0.000001475 0.000000006 -0.000006220 0.000002174 0.000006957 0.000014497 -0.000006523 -0.000029145 -0.000008828 0.000001807 0.000003534 0.000001551 0.000000759 0.000003361 0.000001916 0.000002637 0.000019814 -0.000008301 0.000008707 0.000002623 0.000009315 0.000004999 -0.000013496 -0.000003982 -0.000003406 0.000016359 -0.000031366 0.000011537 -0.000006294 0.000004484 0.000000443 -0.000004718 0.000000272 -0.000009961 0.000010981 -0.000000359 0.000005387 0.000000096 0.000012197 0.000003659 -0.000001794 0.000016647 -0.000017562 0.000000897 -0.000003029 -0.000002063 0.000000033 0.000000573 -0.000001534 -0.000001140 0.000001935 -0.000002057 0.000001136 -0.000004131 -0.000000373 -0.000000813 0.000000941 -0.000000560 283.8398699999999 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:-.8203,-1.9259,-1.2182;-1.1645,-1.1532,.9443;-2.5347,-1.0843,.7436;-3.051,-1.4493,-.4941;-2.1759,-1.8776,-1.4916;-.081,-2.2439,-1.9542;-3.1768,-.7244,1.5466;-4.1242,-1.3937,-.6841;-2.5357,-2.171,-2.4778;1.2354,-1.6275,.2462;1.4194,-1.6475,1.4438;1.6963,-2.5556,-.3829;-.3301,-1.572,-.0184;2.1068,.3015,-.5964;-.7956,1.8325,-.3021;-1.6679,1.6978,-1.3624;-3.0243,1.9485,-1.1154;-3.4491,2.3157,.1637;-2.5276,2.4426,1.2067;-1.1679,2.1958,.9772;-1.318,1.4096,-2.3573;-3.7511,1.862,-1.9279;-4.5071,2.516,.3475;-2.867,2.7411,2.2023;-.4316,2.2908,1.7799;-.6946,-.8704,1.8861; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 72 C1[X(C11H12BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8398699999999 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:-.8203,-1.9259,-1.2182;-1.1645,-1.1532,.9443;-2.5347,-1.0843,.7436;-3.051,-1.4493,-.4941;-2.1759,-1.8776,-1.4916;-.081,-2.2439,-1.9542;-3.1768,-.7244,1.5466;-4.1242,-1.3937,-.6841;-2.5357,-2.171,-2.4778;1.2354,-1.6275,.2462;1.4194,-1.6475,1.4438;1.6963,-2.5556,-.3829;-.3301,-1.572,-.0184;2.1068,.3015,-.5964;-.7956,1.8325,-.3021;-1.6679,1.6978,-1.3624;-3.0243,1.9485,-1.1154;-3.4491,2.3157,.1637;-2.5276,2.4426,1.2067;-1.1679,2.1958,.9772;-1.318,1.4096,-2.3573;-3.7511,1.862,-1.9279;-4.5071,2.516,.3475;-2.867,2.7411,2.2023;-.4316,2.2908,1.7799;-.6946,-.8704,1.8861; 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 12 12 12 12 12 1 1 1 1 11 1 1 14 127 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 5 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "41_PhI_a.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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 10 10 10 10 14 15 15 16 16 17 17 18 18 19 19 20 5 6 13 3 13 15 26 4 7 15 5 8 9 21 11 12 13 14 15 16 20 17 21 18 22 19 23 20 24 25 1.3837 1.0907 1.3435 1.3865 1.341 3.2564 1.0899 1.3898 1.0894 3.5532 1.3943 1.0914 1.0901 3.5059 1.2118 1.2123 1.5887 2.2783 3.2946 1.3795 1.3811 1.4013 1.0933 1.397 1.0936 1.3975 1.0924 1.4008 1.0934 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 3 3 13 13 15 2 2 4 4 7 3 3 5 1 1 1 4 4 9 11 11 11 12 12 13 1 1 2 10 2 2 2 3 3 3 14 14 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 5 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 6 13 13 13 26 15 26 26 4 7 7 15 15 5 8 8 4 9 21 9 21 21 12 13 14 13 14 14 2 10 10 15 14 16 20 14 16 20 16 20 20 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 16 122.75 121.652 115.5969 121.7711 122.5668 86.6206 115.6618 92.5234 118.8783 119.4882 121.6166 97.7775 103.5477 118.9864 120.4605 120.5513 118.9591 119.5218 80.8959 121.519 92.4206 96.2989 116.2673 108.349 108.7456 108.3612 108.11 106.6001 119.7505 119.9416 120.2999 91.3442 73.0186 97.6446 81.7256 94.359 80.5947 79.1276 116.2964 116.262 124.5532 117.3308 121.5186 121.1505 120.1812 119.8828 119.935 120.4465 119.7836 119.7663 120.1155 119.9769 119.9065 117.3722 121.424 121.2034 86.7988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 6 13 13 13 5 5 6 6 13 13 26 26 3 3 15 15 26 26 13 13 13 26 26 26 2 2 7 7 15 15 4 4 4 7 7 7 3 3 3 8 8 8 1 4 9 11 11 12 12 14 14 11 12 13 10 10 10 10 2 2 3 3 14 14 20 20 2 2 3 3 14 14 16 16 15 15 21 21 15 17 16 16 22 22 17 17 23 23 18 18 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 13 13 13 13 3 3 3 3 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 4 4 4 15 15 15 15 15 15 5 5 5 5 5 5 21 21 21 13 13 13 13 13 13 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 17 17 17 17 21 21 18 18 18 18 19 19 19 19 20 20 20 20 4 9 21 4 9 21 2 10 2 10 4 7 4 7 1 10 1 10 1 10 14 16 20 14 16 20 5 8 5 8 5 8 14 16 20 14 16 20 1 9 21 1 9 21 16 16 16 1 2 1 2 1 2 15 15 15 2 3 16 20 17 21 17 21 17 21 17 21 19 25 19 25 19 25 19 25 18 22 18 22 5 5 19 23 19 23 20 24 20 24 15 25 15 25 -179.5482 0.2889 -91.8286 0.0476 179.8846 87.7671 -0.3488 -179.3152 179.2742 0.3078 -0.5587 -179.0894 179.2538 0.7231 0.6093 179.572 -88.0373 90.9254 -179.2154 -0.2527 -35.773 79.4649 -156.5651 79.7982 -164.964 -40.994 0.2455 -179.2688 178.7435 -0.7708 67.5378 -111.9765 -96.7071 19.2519 147.3656 138.0423 -105.9987 22.115 -0.001 -179.8346 -80.9329 179.5129 -0.3208 98.581 -97.8147 21.134 143.2132 -160.746 20.2933 -33.7787 147.2606 82.3703 -96.5904 -92.7603 140.1763 23.8594 3.4824 -5.1063 -86.7608 74.912 85.1655 -94.9779 69.7209 -110.4224 159.9547 -20.1886 -0.0233 179.8334 -93.5906 86.6071 -70.4438 109.7539 -159.9587 20.239 0.0255 -179.7768 -0.1339 179.5013 -179.9911 -0.3559 95.7771 -84.3717 0.289 179.5925 -179.3459 -0.0425 -0.2866 179.3335 -179.5902 0.03 0.1293 179.9321 -179.4911 0.3117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00050 0.00080 0.00165 0.00233 0.00304 0.00452 0.00764 0.01053 0.01331 0.01401 0.01413 0.01671 0.01729 0.01778 0.01888 0.01979 0.01996 0.02057 0.02085 0.02350 0.02391 0.02541 0.02723 0.03088 0.03574 0.03717 0.04148 0.04593 0.05133 0.06021 0.06912 0.07678 0.08483 0.09001 0.10540 0.10880 0.11233 0.11618 0.11746 0.12128 0.12276 0.12505 0.14481 0.17197 0.17555 0.18358 0.19371 0.19677 0.23336 0.23528 0.28041 0.28676 0.33569 0.35469 0.35909 0.36126 0.36156 0.36438 0.36755 0.37098 0.37279 0.37313 0.37578 0.39366 0.42140 0.42433 0.46986 0.48081 0.48856 0.50394 0.51986 0.54468 Angle between quadratic step and forces= 68.57 degrees. 1 2 0.00084201 0.00000079 0.00000068 0.00000016 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 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 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 2.61483 2.06106 2.53889 2.62004 2.53420 6.15365 2.05957 2.62644 2.05869 6.71464 2.63484 2.06241 2.05992 6.62513 2.28996 2.29083 3.00212 4.30536 6.22594 2.60688 2.60982 2.64806 2.06612 2.63986 2.06658 2.64084 2.06442 2.64716 2.06632 2.06630 2.14239 2.12323 2.01755 2.12531 2.13919 1.51182 2.01868 1.61484 2.07482 2.08546 2.12261 1.70654 1.80725 2.07670 2.10243 2.10402 2.07623 2.08605 1.41190 2.12091 1.61304 1.68073 2.02925 1.89105 1.89797 1.89126 1.88688 1.86052 2.09004 2.09338 2.09963 1.59426 1.27441 1.70422 1.42638 1.64687 1.40664 1.38104 2.02976 2.02916 2.17386 2.04781 2.12090 2.11448 2.09756 2.09235 2.09326 2.10219 2.09062 2.09032 2.09641 2.09399 2.09276 2.04853 2.11925 2.11540 1.51493 -3.13371 0.00504 -1.60271 0.00083 3.13958 1.53182 -0.00609 -3.12964 3.12893 0.00537 -0.00975 -3.12570 3.12857 0.01262 0.01063 3.13412 -1.53654 1.58695 -3.12790 -0.00441 -0.62436 1.38692 -2.73258 1.39274 -2.87916 -0.71548 0.00428 -3.12883 3.11966 -0.01345 1.17876 -1.95436 -1.68786 0.33601 2.57201 2.40929 -1.85003 0.38598 -0.00002 -3.13871 -1.41255 3.13309 -0.00560 1.72056 -1.70719 0.36886 2.49954 -2.80555 0.35419 -0.58955 2.57018 1.43763 -1.68582 -1.61897 2.44654 0.41642 0.06078 -0.08912 -1.51426 1.30746 1.48642 -1.65768 1.21686 -1.92723 2.79174 -0.35236 -0.00041 3.13868 -1.63346 1.51158 -1.22948 1.91557 -2.79181 0.35324 0.00044 -3.13770 -0.00234 3.13289 -3.14144 -0.00621 1.67163 -1.47256 0.00504 3.13448 -3.13018 -0.00074 -0.00500 3.12996 -3.13444 0.00052 0.00226 3.14041 -3.13271 0.00544 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 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0.00005 -0.00003 0.00007 -0.00003 0.00034 -0.00018 0.00045 -0.00036 0.00004 0.00021 -0.00007 0.00202 -0.00197 0.00003 -0.00003 0.00013 -0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00007 -0.00045 -0.00014 -0.00037 0.00024 -0.00003 -0.00026 0.00035 -0.00031 -0.00027 -0.00020 -0.00016 0.00002 -0.00009 0.00014 0.00003 0.00031 0.00027 0.00061 0.00057 0.00020 0.00016 -0.00125 0.00073 0.00070 -0.00128 0.00071 0.00067 -0.00035 -0.00022 -0.00024 -0.00011 -0.00031 -0.00018 -0.00136 0.00068 0.00066 -0.00135 0.00069 0.00067 0.00035 0.00059 -0.00037 0.00022 0.00046 -0.00050 0.00082 0.00083 0.00076 0.00128 0.00132 0.00134 0.00138 0.00135 0.00139 -0.00181 -0.00169 -0.00177 0.00140 0.00186 0.00159 0.00182 -0.00020 -0.00069 -0.00001 -0.00050 -0.00018 -0.00068 -0.00007 -0.00056 -0.00027 -0.00039 -0.00018 -0.00030 -0.00058 -0.00070 0.00003 -0.00009 0.00005 -0.00001 0.00054 0.00048 -0.00044 -0.00095 0.00002 -0.00003 0.00007 0.00003 -0.00006 -0.00005 -0.00001 -0.00000 0.00004 0.00016 0.00003 0.00015 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00028 -0.00000 0.00000 0.00000 -0.00074 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00015 0.00013 -0.00088 -0.00002 0.00002 0.00004 0.00003 -0.00001 0.00000 0.00003 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00010 -0.00001 0.00041 0.00002 -0.00004 0.00002 -0.00024 0.00019 -0.00005 0.00002 0.00002 0.00004 -0.00007 0.00062 0.00003 0.00003 -0.00083 -0.00002 0.00006 -0.00011 0.00006 -0.00004 0.00005 -0.00003 0.00007 -0.00003 0.00034 -0.00019 0.00045 -0.00036 0.00004 0.00021 -0.00007 0.00202 -0.00197 0.00003 -0.00003 0.00013 -0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00007 -0.00045 -0.00014 -0.00037 0.00024 -0.00003 -0.00026 0.00035 -0.00031 -0.00027 -0.00020 -0.00016 0.00002 -0.00009 0.00014 0.00003 0.00031 0.00027 0.00061 0.00057 0.00020 0.00016 -0.00125 0.00073 0.00070 -0.00128 0.00071 0.00067 -0.00035 -0.00022 -0.00024 -0.00011 -0.00031 -0.00018 -0.00136 0.00068 0.00066 -0.00135 0.00069 0.00067 0.00035 0.00059 -0.00037 0.00022 0.00046 -0.00050 0.00082 0.00083 0.00076 0.00128 0.00132 0.00134 0.00138 0.00135 0.00139 -0.00181 -0.00169 -0.00177 0.00140 0.00186 0.00159 0.00181 -0.00020 -0.00069 -0.00001 -0.00050 -0.00018 -0.00068 -0.00007 -0.00056 -0.00027 -0.00039 -0.00018 -0.00030 -0.00058 -0.00070 0.00003 -0.00009 0.00005 -0.00001 0.00054 0.00048 -0.00044 -0.00095 0.00002 -0.00003 0.00007 0.00003 -0.00006 -0.00005 -0.00001 -0.00000 0.00004 0.00016 0.00003 0.00015 2.61484 2.06105 2.53889 2.62004 2.53420 6.15336 2.05957 2.62644 2.05869 6.71391 2.63483 2.06241 2.05992 6.62515 2.28996 2.29082 3.00197 4.30549 6.22506 2.60686 2.60984 2.64809 2.06615 2.63985 2.06659 2.64087 2.06442 2.64713 2.06632 2.06630 2.14240 2.12323 2.01754 2.12533 2.13918 1.51171 2.01867 1.61525 2.07484 2.08543 2.12262 1.70630 1.80744 2.07666 2.10245 2.10404 2.07626 2.08598 1.41252 2.12094 1.61307 1.67990 2.02923 1.89111 1.89786 1.89132 1.88684 1.86058 2.09001 2.09344 2.09959 1.59460 1.27423 1.70467 1.42602 1.64692 1.40686 1.38096 2.03177 2.02718 2.17389 2.04778 2.12103 2.11437 2.09756 2.09234 2.09327 2.10220 2.09062 2.09031 2.09640 2.09398 2.09279 2.04853 2.11918 2.11547 1.51448 -3.13384 0.00467 -1.60248 0.00080 3.13932 1.53217 -0.00639 -3.12991 3.12872 0.00521 -0.00973 -3.12579 3.12871 0.01265 0.01095 3.13440 -1.53593 1.58752 -3.12770 -0.00425 -0.62561 1.38766 -2.73188 1.39146 -2.87846 -0.71481 0.00394 -3.12905 3.11942 -0.01356 1.17845 -1.95454 -1.68922 0.33669 2.57267 2.40795 -1.84933 0.38665 0.00033 -3.13812 -1.41291 3.13331 -0.00514 1.72006 -1.70637 0.36968 2.50031 -2.80427 0.35550 -0.58821 2.57156 1.43898 -1.68443 -1.62079 2.44485 0.41465 0.06218 -0.08726 -1.51267 1.30928 1.48622 -1.65837 1.21685 -1.92774 2.79155 -0.35303 -0.00048 3.13812 -1.63373 1.51119 -1.22965 1.91527 -2.79238 0.35254 0.00047 -3.13779 -0.00229 3.13288 -3.14090 -0.00573 1.67119 -1.47351 0.00506 3.13445 -3.13011 -0.00071 -0.00506 3.12991 -3.13445 0.00052 0.00229 3.14057 -3.13268 0.00559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.006557 0.000842 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.211793e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 283 A 268 A 268 476 283 58 57 997.1513746131 26 26 26 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 -0.0216866341 0.000000 2.321973 0.000000 2.737799 1.386468 0.000000 2.393115 2.390659 1.389850 0.000000 1.383709 2.735137 2.398737 1.394299 0.000000 1.090667 3.280955 3.826644 3.403542 2.176475 0.000000 3.826314 2.143855 1.089411 2.169331 3.400359 4.914165 0.000000 3.388831 3.386632 2.158870 1.091382 2.163836 4.322519 2.514289 0.000000 2.142277 3.824498 3.399760 2.172883 1.090061 2.511062 4.324346 2.518950 0.000000 2.541555 2.544002 3.841339 4.353480 3.836605 2.637111 4.687712 5.444810 4.683708 0.000000 3.489978 2.677781 4.054883 4.876359 4.647109 3.762027 4.689142 5.943423 5.594296 1.211794 0.000000 2.725401 3.451464 4.618979 4.875751 4.084488 2.392619 5.551953 5.943043 4.737803 1.212254 2.058700 0.000000 1.343524 1.341041 2.382990 2.764886 2.381346 2.064163 3.357344 3.856249 3.357459 1.588654 2.281301 2.281819 0.000000 3.730443 3.897656 5.025889 5.447821 4.887916 3.620661 5.793302 6.458137 5.586250 2.278300 2.904061 2.894345 3.127707 0.000000 3.868461 3.256369 3.553237 3.986702 4.133369 4.456135 3.952958 4.651210 4.877439 4.049366 4.479343 5.046929 3.447825 3.294625 0.000000 3.724276 3.701638 3.595341 3.545608 3.613643 4.290217 4.075087 4.006381 4.118871 4.698333 5.347568 5.510767 3.779862 4.096892 1.379501 0.000000 4.458497 4.161848 3.590688 3.454215 3.936987 5.190638 3.775413 3.544817 4.366314 5.725929 6.263067 6.565579 4.566763 5.413840 2.375225 1.401291 0.000000 5.177882 4.226263 3.568211 3.842718 4.684495 6.051415 3.350895 3.864445 5.286040 6.123698 6.406768 7.106540 4.987471 5.958384 2.737014 2.425560 1.396953 0.000000 5.279968 3.854413 3.557175 4.279449 5.105719 6.159588 3.250678 4.565224 5.904310 5.625696 5.688884 6.734250 4.737777 5.414163 2.376666 2.809592 2.425469 1.397472 0.000000 4.682793 3.349153 3.561122 4.358615 4.868618 5.430059 3.589921 4.938015 5.733837 4.574716 4.656441 5.712218 3.986119 4.097373 1.381056 2.443656 2.808222 2.424797 1.400815 0.000000 3.559578 4.182310 4.161155 3.827281 3.505868 3.878279 4.821814 4.304985 3.783902 4.745744 5.593481 5.357881 3.916128 4.007213 2.162265 1.093343 2.178091 3.423166 3.902849 3.429215 0.000000 4.841589 4.902155 4.159004 3.675723 4.081201 5.507202 4.369415 3.505112 4.247888 6.462863 7.100600 7.181667 5.209766 6.206678 3.373243 2.164846 1.093589 2.161505 3.414641 3.901772 2.511759 0.000000 5.981151 4.999243 4.124315 4.307299 5.302898 6.895354 3.702443 4.061596 5.816960 7.082093 7.325322 8.045977 5.856056 7.038420 3.829439 3.413856 2.158938 1.092445 2.159219 3.413129 4.325579 2.485318 0.000000 6.137511 4.432441 4.107536 4.986384 5.954384 7.063208 3.540526 5.196928 6.792789 6.304045 6.181263 7.454015 5.474486 6.206748 3.374719 3.903001 3.414711 2.162302 1.093447 2.164554 4.996264 4.314313 2.486174 0.000000 5.188464 3.618957 4.109567 5.101102 5.578638 5.884748 4.084431 5.769123 6.516416 4.525973 4.364520 5.717818 4.262079 4.005954 2.162768 3.428409 3.901553 3.423141 2.178298 1.093440 4.321905 4.995110 4.325843 2.512516 0.000000 3.281185 1.089878 2.176443 3.398960 3.823263 4.124391 2.509591 4.317646 4.911721 2.643362 2.295309 3.701993 2.062066 3.922295 3.479120 4.253880 4.730984 4.550234 3.846747 3.232919 4.857304 5.599542 5.326425 4.226378 3.173947 0.000000 C11H12BIN(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 0 283.8398699999999 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:.0614,2.2689,-.6526;.7448,1.3169,1.352;2.0791,1.5411,1.0489;2.4,2.1496,-.1587;1.3707,2.5194,-1.0236;-.7901,2.5254,-1.2839;2.8495,1.2167,1.7475;3.4423,2.3277,-.4287;1.5755,2.9967,-1.9819;-1.7565,1.3978,.8952;-1.8268,1.2334,2.0938;-2.4375,2.2889,.4351;-.2397,1.6809,.5174;-2.3348,-.5448,-.1452;.8139,-1.5063,-.2694;1.5422,-1.0746,-1.3586;2.9388,-1.0852,-1.2438;3.543,-1.5178,-.0609;2.7635,-1.9494,1.0157;1.3661,-1.9454,.9179;1.0528,-.7393,-2.2769;3.5571,-.7593,-2.0849;4.6324,-1.5297,.0192;3.2447,-2.2968,1.9341;.7391,-2.2803,1.7487;.4261,.8339,2.2756; 0.6974797 0.3336570 0.2653287 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= 283 283 283 283 283 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -803.204495065281 -803.204495065 1 0.7628 6.132235771231e+02 -3.793958184528e+03 1.380400424360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572696714 LenY= 1572616184 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. 0.7628 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 78 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= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.99D-14 1.23D-09 XBig12= 2.22D+02 3.83D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.99D-14 1.23D-09 XBig12= 2.84D+01 1.10D+00. 78 vectors produced by pass 2 Test12= 2.99D-14 1.23D-09 XBig12= 5.84D-01 7.88D-02. 78 vectors produced by pass 3 Test12= 2.99D-14 1.23D-09 XBig12= 1.07D-02 1.60D-02. 78 vectors produced by pass 4 Test12= 2.99D-14 1.23D-09 XBig12= 1.23D-04 1.35D-03. 78 vectors produced by pass 5 Test12= 2.99D-14 1.23D-09 XBig12= 1.22D-06 1.14D-04. 78 vectors produced by pass 6 Test12= 2.99D-14 1.23D-09 XBig12= 1.26D-08 1.76D-05. 56 vectors produced by pass 7 Test12= 2.99D-14 1.23D-09 XBig12= 1.12D-10 1.05D-06. 15 vectors produced by pass 8 Test12= 2.99D-14 1.23D-09 XBig12= 9.65D-13 9.70D-08. 3 vectors produced by pass 9 Test12= 2.99D-14 1.23D-09 XBig12= 1.06D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.99D-14 1.23D-09 XBig12= 1.39D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 621 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.454 0.276 129.803 0.571 -15.498 142.316 221.049 6.878 146.201 3.468 -24.934 190.534 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 C C C C C H H H H B H H N I C C C C C C H H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 1 -0.00024 -0.00026 0.00007 -0.00016 0.00005 0.00001 -0.00000 0.00002 -0.00001 -0.00068 0.00000 0.00047 0.00089 0.00005 0.59824 0.00150 0.05518 -0.01168 0.05465 0.00120 0.00958 0.00202 0.00096 0.00199 0.00946 0.00002 -0.27351 -0.29032 0.08284 -0.18512 0.05096 0.04010 -0.01515 0.09948 -0.03406 -0.97121 0.00267 2.09740 0.28830 0.04097 672.53794 1.68764 62.03697 -13.13605 61.43717 1.35263 42.81800 9.00774 4.28544 8.91040 42.27425 0.06817 -0.09759 -0.10359 0.02956 -0.06605 0.01818 0.01431 -0.00541 0.03550 -0.01215 -0.34655 0.00095 0.74841 0.10287 0.01462 239.97826 0.60219 22.13633 -4.68727 21.92231 0.48265 15.27853 3.21418 1.52915 3.17945 15.08450 0.02432 -0.09123 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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)|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) 0 2-A -803.2044951 0.762755 0. 0.750096 1.537E-9 8.722E-6 0.2048499 0.2184045 -802.9860905 -802.9851463 -803.0449257 -1.0616446,-3.6448876,4.7065322,5.033172,-0.1205143,4.4432671 C01 [X(C11H12B1I1N1)] -3.2312286 -0.7982703 -0.0224841 0.2502554 -0.1186952 -0.1980909 0.0077471 0.0646751 0.0133973 0.1458515 0.0329139 0.0577282 0.2086002 0.0994883 0.248644 -0.0903927 0.1406533 0.019172 -0.0948276 -0.0468131 0.0922698 -0.1520718 -0.1385171 -0.2839631 -0.052618 -0.0793501 0.0382983 -0.135783 -0.0341107 -0.1550657 0.1630387 -0.0454687 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0.4981083 -0.3912435 -0.0318192 -0.2025576 0.023564 0.0165485 -0.0665341 0.0512758 -0.0618107 -0.2501348 0.1011042 -0.0284716 0.0490578 -0.1238549 0.0384302 0.0339743 -0.0381003 0.0224316 0.0667859 -0.0262696 0.0468326 0.0016037 -0.1392692 0.0308875 0.0100236 0.0380937 0.0626363 0.0468289 -0.0320604 -0.0336607 -0.032575 -0.138882 0.0064032 -0.0412072 0.0306399 -0.1329972 0.047009 -0.0787218 -0.033577 -0.0118896 -0.1204452 0.0581042 0.007468 0.0506826 0.0905149 -0.2091037 0.1650486 0.0920258 0.0505894 -0.13781 -0.0095307 0.0578403 0.0593423 0.0043498 0.0746329 0.003307 0.0362859 0.0045501 0.1129714 -0.06252 0.0336223 -0.044418 -0.0063027 -0.0245185 0.0198609 -0.0797631 -0.0177417 0.1136812 -0.02888 -0.0656518 -0.0195683 -0.0159051 -0.0782094 0.0460037 0.0228387 0.0211398 0.118818 -0.0134927 0.0242522 -0.0196689 0.0684876 0.0308168 0.0415938 0.0495773 0.0168655 0.1014332 -0.0403923 0.0474598 -0.0606953 -0.0567283 0.0398598 -0.0113907 -0.0613073 -0.0037086 0.1351267 0.0075298 -0.0587847 -0.007628 0.0243071 0.0984134 -0.0029501 -0.0314999 -0.0134794 0.0926202 -0.0269543 0.0014807 -0.0155247 0.0843545 196.9888331|-11.6656683|128.0641519|-3.0040218|14.1845879|146.5194298 -0.000003981 0.000001880 -0.000004530 0.000006382 0.000010150 -0.000006366 0.000001389 0.000010905 -0.000012552 -0.000010330 -0.000014544 0.000004382 -0.000002906 -0.000009280 0.000016702 0.000000101 -0.000001408 0.000002809 0.000000967 0.000004184 0.000001500 -0.000000007 -0.000006218 0.000002175 0.000006960 0.000014502 -0.000006506 -0.000029152 -0.000008823 0.000001790 0.000003536 0.000001553 0.000000774 0.000003361 0.000001911 0.000002639 0.000019804 -0.000008319 0.000008651 0.000002622 0.000009317 0.000005003 -0.000013491 -0.000003988 -0.000003421 0.000016352 -0.000031371 0.000011519 -0.000006277 0.000004493 0.000000452 -0.000004714 0.000000270 -0.000009970 0.000010960 -0.000000350 0.000005381 0.000000082 0.000012196 0.000003654 -0.000001800 0.000016646 -0.000017544 0.000000903 -0.000003029 -0.000002057 0.000000039 0.000000571 -0.000001533 -0.000001141 0.000001937 -0.000002052 0.000001148 -0.000004134 -0.000000360 -0.000000807 0.000000949 -0.000000540 283.8398699999999 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:-.8203,-1.9259,-1.2182;-1.1645,-1.1532,.9443;-2.5347,-1.0843,.7436;-3.051,-1.4493,-.4941;-2.1759,-1.8776,-1.4916;-.081,-2.2439,-1.9542;-3.1768,-.7244,1.5466;-4.1242,-1.3937,-.6841;-2.5357,-2.171,-2.4778;1.2354,-1.6275,.2462;1.4194,-1.6475,1.4438;1.6963,-2.5556,-.3829;-.3301,-1.572,-.0184;2.1068,.3015,-.5964;-.7956,1.8325,-.3021;-1.6679,1.6978,-1.3624;-3.0243,1.9485,-1.1154;-3.4491,2.3157,.1637;-2.5276,2.4426,1.2067;-1.1679,2.1958,.9772;-1.318,1.4096,-2.3573;-3.7511,1.862,-1.9279;-4.5071,2.516,.3475;-2.867,2.7411,2.2023;-.4316,2.2908,1.7799;-.6946,-.8704,1.8861; Gaussian 16 20-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C11H12BIN)] 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 0 283.8398699999999 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:-.8203,-1.9259,-1.2182;-1.1645,-1.1532,.9443;-2.5347,-1.0843,.7436;-3.051,-1.4493,-.4941;-2.1759,-1.8776,-1.4916;-.081,-2.2439,-1.9542;-3.1768,-.7244,1.5466;-4.1242,-1.3937,-.6841;-2.5357,-2.171,-2.4778;1.2354,-1.6275,.2462;1.4194,-1.6475,1.4438;1.6963,-2.5556,-.3829;-.3301,-1.572,-.0184;2.1068,.3015,-.5964;-.7956,1.8325,-.3021;-1.6679,1.6978,-1.3624;-3.0243,1.9485,-1.1154;-3.4491,2.3157,.1637;-2.5276,2.4426,1.2067;-1.1679,2.1958,.9772;-1.318,1.4096,-2.3573;-3.7511,1.862,-1.9279;-4.5071,2.516,.3475;-2.867,2.7411,2.2023;-.4316,2.2908,1.7799;-.6946,-.8704,1.8861; chk=41_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 12 12 12 1 1 1 1 11 1 1 14 127 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 14.0030740 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3 1 1 2 5 0 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 4.5500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "41_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 621 A 621 976 707 58 57 997.1513746131 26 26 26 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 -0.0216866341 0.000000 2.321973 0.000000 2.737799 1.386468 0.000000 2.393115 2.390659 1.389850 0.000000 1.383709 2.735137 2.398737 1.394299 0.000000 1.090667 3.280955 3.826644 3.403542 2.176475 0.000000 3.826314 2.143855 1.089411 2.169331 3.400359 4.914165 0.000000 3.388831 3.386632 2.158870 1.091382 2.163836 4.322519 2.514289 0.000000 2.142277 3.824498 3.399760 2.172883 1.090061 2.511062 4.324346 2.518950 0.000000 2.541555 2.544002 3.841339 4.353480 3.836605 2.637111 4.687712 5.444810 4.683708 0.000000 3.489978 2.677781 4.054883 4.876359 4.647109 3.762027 4.689142 5.943423 5.594296 1.211794 0.000000 2.725401 3.451464 4.618979 4.875751 4.084488 2.392619 5.551953 5.943043 4.737803 1.212254 2.058700 0.000000 1.343524 1.341041 2.382990 2.764886 2.381346 2.064163 3.357344 3.856249 3.357459 1.588654 2.281301 2.281819 0.000000 3.730443 3.897656 5.025889 5.447821 4.887916 3.620661 5.793302 6.458137 5.586250 2.278300 2.904061 2.894345 3.127707 0.000000 3.868461 3.256369 3.553237 3.986702 4.133369 4.456135 3.952958 4.651210 4.877439 4.049366 4.479343 5.046929 3.447825 3.294625 0.000000 3.724276 3.701638 3.595341 3.545608 3.613643 4.290217 4.075087 4.006381 4.118871 4.698333 5.347568 5.510767 3.779862 4.096892 1.379501 0.000000 4.458497 4.161848 3.590688 3.454215 3.936987 5.190638 3.775413 3.544817 4.366314 5.725929 6.263067 6.565579 4.566763 5.413840 2.375225 1.401291 0.000000 5.177882 4.226263 3.568211 3.842718 4.684495 6.051415 3.350895 3.864445 5.286040 6.123698 6.406768 7.106540 4.987471 5.958384 2.737014 2.425560 1.396953 0.000000 5.279968 3.854413 3.557175 4.279449 5.105719 6.159588 3.250678 4.565224 5.904310 5.625696 5.688884 6.734250 4.737777 5.414163 2.376666 2.809592 2.425469 1.397472 0.000000 4.682793 3.349153 3.561122 4.358615 4.868618 5.430059 3.589921 4.938015 5.733837 4.574716 4.656441 5.712218 3.986119 4.097373 1.381056 2.443656 2.808222 2.424797 1.400815 0.000000 3.559578 4.182310 4.161155 3.827281 3.505868 3.878279 4.821814 4.304985 3.783902 4.745744 5.593481 5.357881 3.916128 4.007213 2.162265 1.093343 2.178091 3.423166 3.902849 3.429215 0.000000 4.841589 4.902155 4.159004 3.675723 4.081201 5.507202 4.369415 3.505112 4.247888 6.462863 7.100600 7.181667 5.209766 6.206678 3.373243 2.164846 1.093589 2.161505 3.414641 3.901772 2.511759 0.000000 5.981151 4.999243 4.124315 4.307299 5.302898 6.895354 3.702443 4.061596 5.816960 7.082093 7.325322 8.045977 5.856056 7.038420 3.829439 3.413856 2.158938 1.092445 2.159219 3.413129 4.325579 2.485318 0.000000 6.137511 4.432441 4.107536 4.986384 5.954384 7.063208 3.540526 5.196928 6.792789 6.304045 6.181263 7.454015 5.474486 6.206748 3.374719 3.903001 3.414711 2.162302 1.093447 2.164554 4.996264 4.314313 2.486174 0.000000 5.188464 3.618957 4.109567 5.101102 5.578638 5.884748 4.084431 5.769123 6.516416 4.525973 4.364520 5.717818 4.262079 4.005954 2.162768 3.428409 3.901553 3.423141 2.178298 1.093440 4.321905 4.995110 4.325843 2.512516 0.000000 3.281185 1.089878 2.176443 3.398960 3.823263 4.124391 2.509591 4.317646 4.911721 2.643362 2.295309 3.701993 2.062066 3.922295 3.479120 4.253880 4.730984 4.550234 3.846747 3.232919 4.857304 5.599542 5.326425 4.226378 3.173947 0.000000 C11H12BIN(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 0 283.8398699999999 AuxInfo=1/0/N:18,17,19,16,20,15;4,3,5,2,1,10,14,13/E:(2,3)(4,5);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3,5.3,6.4/rA:26nC3C3C3C3C3HHHHB4HHNIC2C3C3C3C3C3HHHHHH/rB:;s2;s3;s1s4;s1;s3;s4;s5;;s10;s10;s1s2s10;s10;;s15;s16;s17;s18;s15s19;s16;s17;s18;s19;s20;s2;/rC:.0614,2.2689,-.6526;.7448,1.3169,1.352;2.0791,1.5411,1.0489;2.4,2.1496,-.1587;1.3707,2.5194,-1.0236;-.7901,2.5254,-1.2839;2.8495,1.2167,1.7475;3.4423,2.3277,-.4287;1.5755,2.9967,-1.9819;-1.7565,1.3978,.8952;-1.8268,1.2334,2.0938;-2.4375,2.2889,.4351;-.2397,1.6809,.5174;-2.3348,-.5448,-.1452;.8139,-1.5063,-.2694;1.5422,-1.0746,-1.3586;2.9388,-1.0852,-1.2438;3.543,-1.5178,-.0609;2.7635,-1.9494,1.0157;1.3661,-1.9454,.9179;1.0528,-.7393,-2.2769;3.5571,-.7593,-2.0849;4.6324,-1.5297,.0192;3.2447,-2.2968,1.9341;.7391,-2.2803,1.7487;.4261,.8339,2.2756; 0.6974797 0.3336570 0.2653287 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= 703 703 703 703 703 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -803.494265055377 -803.620368267870 -0.126103212493 -803.750830220726 -0.130461952856 -803.751031342798 -0.000201122072 -803.751070125528 -0.000038782730 -803.751081963403 -0.000011837875 -803.751082541086 -0.000000577682 -803.751082663455 -0.000000122369 -803.751082714501 -0.000000051046 -803.751082747683 -0.000000033182 -803.751082769388 -0.000000021704 -803.751082777069 -0.000000007682 -803.751082778759 -0.000000001690 -803.751082778996 -0.000000000237 -803.751082779028 -0.000000000032 -803.751082779 15 0.7624 6.165776787128e+02 -3.798471482652e+03 1.381013033181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571849102 LenY= 1571348546 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. 0.7624 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 C C C C C H H H H B H H N I C C C C C C H H H H H H 13 13 13 13 13 1 1 1 1 11 1 1 14 127 13 13 13 13 13 13 1 1 1 1 1 1 -0.00013 -0.00020 0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00033 0.00000 0.00051 0.00059 0.00009 0.40476 0.00873 0.04165 -0.00546 0.04121 0.00838 0.00954 0.00257 0.00098 0.00254 0.00940 0.00001 -0.14606 -0.22813 0.01477 -0.05023 -0.01057 0.03726 -0.00787 0.09397 -0.02939 -0.47869 0.00243 2.26844 0.19033 0.07971 455.03138 9.80895 46.82715 -6.14195 46.32845 9.42369 42.62751 11.47050 4.38784 11.36717 42.02148 0.03215 -0.05212 -0.08140 0.00527 -0.01792 -0.00377 0.01330 -0.00281 0.03353 -0.01049 -0.17081 0.00087 0.80943 0.06791 0.02844 162.36651 3.50008 16.70909 -2.19160 16.53114 3.36261 15.21055 4.09296 1.56569 4.05609 14.99431 0.01147 -0.04872 -0.07610 0.00493 -0.01675 -0.00353 0.01243 -0.00263 0.03134 -0.00981 -0.15967 0.00081 0.75667 0.06349 0.02659 151.78213 3.27191 15.61985 -2.04873 15.45351 3.14341 14.21901 3.82615 1.46363 3.79168 14.01686 0.01073 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 -0.001671 -0.002928 -0.001347 -0.000143 -0.001652 -0.001182 -0.000212 -0.000019 -0.000906 0.000402 -0.000380 -0.000201 -0.001116 0.029380 0.956706 0.049490 0.042881 0.034548 0.041519 0.031745 -0.008254 0.002387 0.001420 0.000409 -0.010216 -0.002725 0.003841 0.003833 0.002974 0.001737 0.003394 0.002647 0.000771 0.001175 0.001673 0.001369 0.000309 0.001782 0.005511 -0.009314 -0.425772 -0.082329 -0.005594 -0.045904 -0.006085 -0.084994 -0.007373 -0.003929 -0.002373 -0.003801 -0.007649 0.000845 -0.002169 -0.000905 -0.001627 -0.001595 -0.001742 -0.001465 -0.000559 -0.001157 -0.000767 -0.001771 0.000071 -0.001581 -0.004395 -0.020066 -0.530934 0.032839 -0.037287 0.011356 -0.035434 0.053248 0.015628 0.001542 0.000953 0.003393 0.017865 0.001880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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-0.003 0.0067 -0.495 -0.397 0.892 -0.177 -0.142 0.318 -0.165 -0.132 0.298 2 C 13 0.0051 -0.4145 0.91 0.9293 -0.3341 -0.1574 0.3693 0.8465 0.3835 -0.0028 -0.0024 0.0052 -0.378 -0.319 0.697 -0.135 -0.114 0.249 -0.126 -0.107 0.233 3 C 13 -0.4691 0.3727 0.8007 0.7001 -0.3957 0.5943 0.5383 0.8394 -0.0753 -0.0018 -0.0013 0.0031 -0.239 -0.179 0.418 -0.085 -0.064 0.149 -0.08 -0.06 0.139 4 C 13 0.7856 -0.096 0.6113 -0.5853 0.2051 0.7844 0.2007 0.974 -0.1049 -0.002 -0.0017 0.0037 -0.265 -0.228 0.493 -0.095 -0.081 0.176 -0.088 -0.076 0.164 5 C 13 0.2829 0.298 0.9117 0.934 0.1306 -0.3325 -0.2181 0.9456 -0.2414 -0.0018 -0.0014 0.0032 -0.962 -0.727 1.689 -0.343 -0.259 0.603 -0.321 -0.242 0.563 6 H 1 -0.6752 0.0124 0.7375 -0.4943 0.7346 -0.4648 0.5475 0.6784 0.4899 -0.002 -0.0017 0.0037 -1.054 -0.924 1.978 -0.376 -0.33 0.706 -0.352 -0.308 0.66 7 H 1 0.7427 -0.5242 0.4167 -0.3399 0.241 0.9091 0.577 0.8167 -8.0E-4 -0.0012 -0.0011 0.0024 -0.652 -0.61 1.262 -0.233 -0.218 0.45 -0.217 -0.203 0.421 8 H 1 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3.24077 3.24665 3.25711 3.25777 3.26436 3.27280 3.28181 3.28754 3.29414 3.30189 3.31712 3.32475 3.32991 3.34100 3.35290 3.35894 3.36889 3.37467 3.38641 3.39239 3.40260 3.40880 3.41071 3.42854 3.44321 3.45001 3.45703 3.46702 3.47162 3.47465 3.48592 3.48911 3.49551 3.51096 3.52350 3.52932 3.54068 3.54405 3.56438 3.57583 3.57848 3.58107 3.58566 3.60004 3.60252 3.61317 3.62171 3.67319 3.68585 3.69146 3.69937 3.70962 3.71729 3.72563 3.72769 3.73980 3.74167 3.78427 3.80552 3.81449 3.82356 3.83869 3.84295 3.84350 3.84832 3.85306 3.88088 3.88343 3.88843 3.89048 3.90831 3.90973 3.92658 3.93147 3.93237 3.94603 3.94981 3.96846 3.97171 3.98026 3.99033 4.00204 4.01651 4.02927 4.05577 4.07748 4.08926 4.09856 4.10336 4.14099 4.15097 4.16682 4.16803 4.17628 4.18012 4.19282 4.19918 4.24340 4.24723 4.25798 4.27399 4.27633 4.28117 4.29267 4.30534 4.31358 4.32164 4.34321 4.35071 4.35876 4.36724 4.37275 4.37983 4.38306 4.38953 4.39541 4.40112 4.40798 4.41893 4.42437 4.43397 4.44673 4.45768 4.47828 4.51797 4.54427 4.54948 4.57138 4.59155 4.62499 4.63302 4.63920 4.64902 4.67307 4.68176 4.68703 4.69318 4.70525 4.72277 4.74294 4.74828 4.74973 4.77425 4.78249 4.78734 4.79681 4.80220 4.81967 4.84285 4.85511 4.86451 4.90162 4.92324 4.92465 4.92839 4.94073 4.96357 4.99801 5.00667 5.03649 5.04639 5.05397 5.08522 5.11484 5.12488 5.12602 5.16259 5.18287 5.23068 5.24166 5.24659 5.24868 5.26832 5.29792 5.33078 5.33144 5.35020 5.38397 5.39191 5.40029 5.40995 5.42404 5.45158 5.47508 5.48768 5.50533 5.55506 5.56013 5.59262 5.67854 5.70276 5.72153 5.75273 5.76394 5.79136 6.00913 6.04267 6.07160 6.08092 6.18153 6.19250 6.20892 6.27486 6.65214 6.79749 15.59290 22.70920 22.94442 23.11192 23.16920 23.21955 23.25659 23.26813 23.29923 23.50463 23.86008 23.96836 32.92410 34.86142 34.92641 35.06817 43.07416 119.80949 2-A. 7.5971 3.4832 -0.3029 8.3630 -105.3182 -102.7935 -97.3262 5.5912 2.6093 -7.5511 -3.5056 -0.9809 4.4864 5.5912 2.6093 -7.5511 -30.0263 -11.6051 -12.2109 -27.8589 -0.7206 -6.5938 -17.8658 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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)|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) GINC-NODO01 NSF 2024-07-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-803.7510828 S2=0.762395 S2-1=0. S2A=0.750097 RMSD=6.087e-09 Dipole=-3.1993245,-0.7682277,-0.0038996 Quadrupole=-1.0361642,-3.8197537,4.8559179,4.6237488,0.1434957,4.5568253 PG=C01 [X(C11H12B1I1N1)] 0 -0.820349165 -1.9258695564 -1.2181736907 0 -1.164533353 -1.1531995786 0.9442506028 0 -2.5346687571 -1.0843049665 0.7435649331 0 -3.0509679594 -1.4493287477 -0.4941243065 0 -2.1759160026 -1.877594723 -1.4915925076 0 -0.0809543173 -2.243930197 -1.9541676559 0 -3.1768455768 -0.7244048162 1.5466201486 0 -4.1242436557 -1.3936696776 -0.6841131564 0 -2.5357188672 -2.1709798369 -2.4778482625 0 1.2354019867 -1.6275163602 0.2461951091 0 1.4193989872 -1.6474511887 1.4437724123 0 1.6963246922 -2.5555823954 -0.3829338676 0 -0.3300757001 -1.5719567808 -0.0184093088 0 2.1068165883 0.3015393449 -0.5964387914 0 -0.7956193261 1.832490321 -0.3021424273 0 -1.6678739318 1.697822065 -1.3623585653 0 -3.0242683462 1.9484526672 -1.1153895609 0 -3.4490576162 2.3156697789 0.1637441507 0 -2.5275988415 2.4425861603 1.2066890241 0 -1.1679265711 2.1957895675 0.977199906 0 -1.3179945684 1.4095969583 -2.3573008676 0 -3.751076218 1.8620151929 -1.9279266361 0 -4.5071382 2.5160347535 0.3474708701 0 -2.8670493101 2.7410512512 2.2023387694 0 -0.4315641363 2.2908203894 1.7799146369 0 -0.6946100845 -0.8704249553 1.8860812013