Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 60 61 298 (5D, 7F) def2SVP 90 90 C1[X(C11H18BIN)] C1[X(C11H18BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 283.8398699999999 0 2 AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:.6544,-4.386,.5817;.884,-5.4607,.6918;-.3206,-4.346,.068;2.6988,-3.0411,.7097;1.7373,-3.6948,-.2752;2.295,-4.3795,-.9336;1.2952,-2.9307,-.9354;3.3672,-3.7957,1.1447;3.3212,-2.2386,.2784;2.6701,-2.33,3.0556;3.4568,-1.5755,2.895;2.0086,-2.0079,3.8699;3.1252,-3.2896,3.3258;1.2598,-1.2148,1.4565;.6025,-.8841,2.2694;2.0444,-.4611,1.2692;.6502,-1.345,.5556;1.8694,-2.5085,1.8333;.6966,-3.6416,2.0126;-2.7428,-.6738,.1763;-1.305,.8372,-.1185;-.6073,.8969,-1.3253;-1.0429,1.7491,.905;.3741,1.8721,-1.5003;-.8088,.1765,-2.1196;-.0689,2.7294,.7113;-1.5914,1.6988,1.8471;.6414,2.7912,-.4871;.9438,1.8998,-2.4305;.135,3.4468,1.5093;1.4107,3.5522,-.6325;.8037,-4.2192,3.0797; /usr/local/CompChem/Gaussian/g16/g16 Output=1N_PhI_add1_2.log chk=1N_PhI_add1_2.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 27 28 29 30 31 32 12 1 1 12 12 1 1 1 1 12 1 1 1 12 1 1 1 14 11 127 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3 5 0 0 0 0 1 0 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 4 5 5 10 10 10 10 14 14 14 14 17 18 19 20 21 21 22 22 23 23 24 24 26 26 28 2 3 5 19 5 8 9 18 6 7 11 12 13 18 15 16 17 18 21 19 32 21 22 23 24 25 26 27 28 29 28 30 31 1.1045 1.1028 1.5443 1.6135 1.5237 1.0979 1.1034 1.4947 1.1015 1.1024 1.1018 1.0975 1.0958 1.4721 1.0964 1.104 1.0956 1.4789 3.0065 1.6405 1.2181 2.1065 1.3953 1.3957 1.3945 1.0911 1.3954 1.0913 1.3939 1.0912 1.3944 1.0923 1.0918 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 5 5 5 5 8 8 9 1 1 1 4 4 6 11 11 11 12 12 13 15 15 15 16 16 17 14 4 4 4 10 10 14 1 1 18 17 17 17 20 20 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 14 14 14 17 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 3 5 19 5 19 19 8 9 18 9 18 18 4 6 7 6 7 7 12 13 18 13 18 18 16 17 18 17 18 18 21 10 14 19 14 19 19 18 32 32 20 22 23 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 105.391 110.1861 110.7986 110.2021 114.8065 105.5018 110.2046 114.5351 106.7773 108.1384 106.5554 110.3489 106.0093 114.1124 111.1767 109.4857 110.0481 106.0232 109.7229 109.8218 110.5146 108.9252 108.8886 108.9365 110.2389 108.1728 108.7867 109.6949 110.3361 109.5724 117.3895 111.4375 110.4198 103.4567 109.252 112.4497 109.7169 103.9128 124.0849 111.123 83.7931 84.25 100.8168 119.5411 119.6225 120.8237 119.3631 120.6007 120.0231 119.2279 120.569 120.2031 120.3262 119.4827 120.1829 120.4022 119.355 120.2425 119.8497 119.863 120.2859 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 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 2 2 2 3 3 3 19 19 19 2 2 3 3 5 5 8 8 8 9 9 9 18 18 18 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 16 18 15 15 15 16 16 16 17 17 17 14 14 14 4 4 10 10 14 14 17 17 20 20 23 23 17 17 20 20 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 4 6 7 4 6 7 4 6 7 18 32 18 32 18 32 1 6 7 1 6 7 1 6 7 10 14 19 10 14 19 10 14 19 4 14 19 4 14 19 4 14 19 21 21 21 4 10 19 4 10 19 4 10 19 20 22 23 1 32 1 32 1 32 24 25 24 25 24 25 26 27 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 -98.0735 22.4988 142.3475 146.0396 -93.3881 26.4606 21.5682 142.1405 -98.0108 119.6592 -8.3575 -121.1102 110.8731 0.4231 -127.5936 77.4664 -46.0624 -162.2177 -160.3496 76.1216 -40.0337 -37.8792 -161.408 82.4367 158.0254 -80.3627 36.9752 40.2537 161.8656 -80.7965 -76.9172 44.6946 162.0325 63.4409 -58.8465 179.0827 -175.9716 61.7411 -60.3297 -57.2994 -179.5867 58.3424 45.9958 -74.2838 164.4495 176.0198 -61.0841 62.6164 -62.9313 59.9648 -176.3347 57.9478 -179.1561 -55.4556 -116.9216 122.4536 2.1179 -22.448 113.166 -142.8116 -7.1976 95.3814 -129.0045 -98.4287 80.2579 -177.9442 0.7424 0.7527 179.4393 89.6963 -90.3027 178.6657 -1.3332 -0.0302 179.9709 -0.9784 177.9848 -179.6727 -0.7095 -0.4743 179.7404 179.5246 -0.2607 0.4839 -179.9377 -178.472 1.1064 0.2501 -179.3265 -179.9666 0.4568 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 313 A 298 A 518 313 1025.0594081530 32 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 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00306 0.00363 0.00450 0.00592 0.00702 0.01069 0.01262 0.01632 0.02007 0.02151 0.02165 0.02170 0.02210 0.02319 0.02429 0.02431 0.02568 0.02870 0.03199 0.03813 0.04604 0.04960 0.05082 0.05270 0.05556 0.05611 0.05889 0.06090 0.06110 0.06190 0.06240 0.07083 0.07529 0.07774 0.07933 0.09200 0.09397 0.10778 0.11190 0.11809 0.13571 0.14042 0.15266 0.15915 0.15966 0.15981 0.15999 0.16008 0.16030 0.16082 0.16155 0.17771 0.18173 0.20221 0.20593 0.21335 0.21975 0.22089 0.22663 0.23555 0.26185 0.26882 0.29090 0.32346 0.33091 0.33288 0.33325 0.33371 0.33492 0.33517 0.33643 0.33963 0.33971 0.34112 0.34173 0.34554 0.34614 0.34657 0.34676 0.34723 0.35833 0.35919 0.37516 0.41752 0.42352 0.45782 0.46500 0.46773 0.46959 -2.03127530e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.09559 2.08295 2.90118 3.03464 2.87604 2.07930 2.08366 2.82814 2.08179 2.08367 2.08305 2.07342 2.07223 2.78542 2.07265 2.08599 2.07033 2.79847 5.48557 3.10911 2.29857 3.98052 2.63620 2.63591 2.63673 2.06276 2.63849 2.05922 2.63719 2.06399 2.63344 2.06357 2.06395 1.85015 1.90958 1.96290 1.93847 1.99592 1.80751 1.91220 2.00888 1.86282 1.88744 1.86627 1.92135 1.82168 2.00230 1.93148 1.92202 1.92227 1.86442 1.91137 1.91985 1.93048 1.89532 1.89982 1.90651 1.92145 1.88709 1.90552 1.91713 1.92394 1.90824 1.93579 1.94492 1.92279 1.81074 1.90199 1.95485 1.92750 1.82414 2.21407 1.95345 1.42675 1.57793 1.66919 2.08778 2.08155 2.11308 2.08250 2.10357 2.09710 2.07666 2.10804 2.09825 2.09799 2.08547 2.09972 2.10395 2.07826 2.10084 2.09209 2.09490 2.09619 -1.47266 0.63216 2.74304 2.77405 -1.40431 0.70657 0.62380 2.72862 -1.44369 1.76773 -0.54555 -2.40395 1.56596 -0.29203 -2.60530 1.25916 -0.89847 -2.95028 -2.89303 1.23252 -0.81928 -0.75558 -2.91321 1.31818 2.64667 -1.52313 0.54017 0.60132 2.71471 -1.50518 -1.44507 0.66832 2.73162 1.05498 -1.07050 3.07474 -3.12745 1.03025 -1.10770 -1.06057 3.09713 0.95918 -0.15135 -2.24848 1.92141 3.02281 -1.12152 1.03279 -1.14761 0.99124 -3.13763 0.96153 3.10039 -1.02848 -2.75211 1.43852 -0.67833 -0.14393 2.30901 -2.24372 0.20923 1.91611 -1.91414 -1.68804 1.44828 -3.09705 0.03926 0.00203 3.13834 1.64786 -1.47036 3.10840 -0.00982 0.00917 -3.10906 -0.00757 3.13799 3.13928 0.00166 -0.01499 -3.13906 3.10337 -0.02070 0.00182 -3.13668 3.13941 0.00091 0.00961 -3.13508 3.13346 -0.01123 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00006 0.00007 0.00005 0.00007 0.00006 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00006 0.00008 0.00008 -0.00006 -0.00021 -0.00007 -0.00021 -0.00008 -0.00022 0.00009 0.00010 -0.00007 -0.00006 -0.00001 -0.00000 0.00003 0.00004 0.00007 0.00008 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 2.09559 2.08295 2.90117 3.03465 2.87604 2.07929 2.08367 2.82813 2.08179 2.08367 2.08305 2.07342 2.07223 2.78541 2.07265 2.08599 2.07033 2.79845 5.48518 3.10916 2.29858 3.98052 2.63621 2.63590 2.63672 2.06276 2.63850 2.05922 2.63720 2.06399 2.63343 2.06357 2.06395 1.85016 1.90959 1.96284 1.93847 1.99594 1.80753 1.91219 2.00888 1.86281 1.88745 1.86626 1.92136 1.82168 2.00230 1.93148 1.92201 1.92227 1.86441 1.91137 1.91985 1.93048 1.89532 1.89982 1.90652 1.92146 1.88707 1.90553 1.91713 1.92394 1.90825 1.93595 1.94492 1.92279 1.81074 1.90200 1.95484 1.92750 1.82412 2.21399 1.95343 1.42685 1.57800 1.66907 2.08778 2.08156 2.11308 2.08250 2.10357 2.09710 2.07666 2.10805 2.09824 2.09799 2.08548 2.09971 2.10395 2.07826 2.10085 2.09210 2.09490 2.09619 -1.47263 0.63219 2.74306 2.77407 -1.40429 0.70658 0.62378 2.72860 -1.44371 1.76778 -0.54537 -2.40393 1.56611 -0.29198 -2.60512 1.25912 -0.89851 -2.95030 -2.89306 1.23249 -0.81930 -0.75560 -2.91323 1.31817 2.64672 -1.52306 0.54022 0.60138 2.71478 -1.50512 -1.44501 0.66839 2.73167 1.05505 -1.07044 3.07481 -3.12739 1.03031 -1.10763 -1.06050 3.09719 0.95925 -0.15129 -2.24842 1.92147 3.02288 -1.12144 1.03288 -1.14753 0.99133 -3.13754 0.96163 3.10049 -1.02838 -2.75205 1.43860 -0.67825 -0.14399 2.30881 -2.24378 0.20901 1.91603 -1.91436 -1.68795 1.44837 -3.09712 0.03920 0.00202 3.13834 1.64789 -1.47033 3.10847 -0.00974 0.00919 -3.10903 -0.00757 3.13798 3.13927 0.00164 -0.01500 -3.13907 3.10335 -0.02072 0.00183 -3.13667 3.13943 0.00093 0.00961 -3.13508 3.13345 -0.01124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000733 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.678278e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 4 5 5 10 10 10 10 14 14 14 14 17 18 19 20 21 21 22 22 23 23 24 24 26 26 28 2 3 5 19 5 8 9 18 6 7 11 12 13 18 15 16 17 18 21 19 32 21 22 23 24 25 26 27 28 29 28 30 31 1.1089 1.1023 1.5352 1.6059 1.5219 1.1003 1.1026 1.4966 1.1016 1.1026 1.1023 1.0972 1.0966 1.474 1.0968 1.1039 1.0956 1.4809 2.9028 1.6453 1.2164 2.1064 1.395 1.3949 1.3953 1.0916 1.3962 1.0897 1.3955 1.0922 1.3936 1.092 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 5 5 5 5 8 8 9 1 1 1 4 4 6 11 11 11 12 12 13 15 15 15 16 16 17 14 4 4 4 10 10 14 1 1 18 17 17 17 20 20 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 14 14 14 17 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 3 5 19 5 19 19 8 9 18 9 18 18 4 6 7 6 7 7 12 13 18 13 18 18 16 17 18 17 18 18 21 10 14 19 14 19 19 18 32 32 20 22 23 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 106.0059 109.4111 112.4656 111.0659 114.3579 103.5629 109.5607 115.1002 106.7316 108.1425 106.9292 110.0854 104.3746 114.7232 110.6654 110.1234 110.1381 106.8232 109.5136 109.9995 110.6086 108.5939 108.8518 109.235 110.0912 108.1225 109.1783 109.8432 110.2336 109.3343 110.9129 111.4356 110.1679 103.7476 108.9759 112.0044 110.4379 104.5155 126.8568 111.9242 81.7468 90.4087 95.6375 119.6211 119.2641 121.0706 119.3186 120.5258 120.1549 118.984 120.7816 120.2209 120.2059 119.4889 120.3048 120.5472 119.0758 120.3693 119.8682 120.0289 120.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 19 19 19 2 2 3 3 5 5 8 8 8 9 9 9 18 18 18 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 16 18 15 15 15 16 16 16 17 17 17 14 14 14 4 4 10 10 14 14 17 17 20 20 23 23 17 17 20 20 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 4 6 7 4 6 7 4 6 7 18 32 18 32 18 32 1 6 7 1 6 7 1 6 7 10 14 19 10 14 19 10 14 19 4 14 19 4 14 19 4 14 19 21 21 21 4 10 19 4 10 19 4 10 19 20 22 23 1 32 1 32 1 32 24 25 24 25 24 25 26 27 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 -84.3774 36.2201 157.1644 158.9416 -80.4608 40.4835 35.7409 156.3385 -82.7172 101.2835 -31.2576 -137.736 89.723 -16.7319 -149.2729 72.1444 -51.4788 -169.0383 -165.7587 70.6182 -46.9414 -43.2914 -166.9145 75.5259 151.6432 -87.2687 30.9496 34.4531 155.5412 -86.2405 -82.7962 38.2919 156.5102 60.4462 -61.3353 176.1694 -179.1897 59.0287 -63.4665 -60.7661 177.4524 54.9572 -8.6716 -128.8285 110.0888 173.1941 -64.2586 59.1746 -65.7535 56.7939 -179.7729 55.0919 177.6393 -58.9275 -157.6841 82.4209 -38.8657 -8.2465 132.2967 -128.5554 11.9878 109.7849 -109.6719 -96.7174 82.9801 -177.4481 2.2494 0.1163 179.8138 94.4154 -84.2455 178.0981 -0.5628 0.5252 -178.1357 -0.4337 179.7938 179.8676 0.0952 -0.8587 -179.8548 177.8099 -1.1862 0.1041 -179.7185 179.8747 0.0521 0.5508 -179.6267 179.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0243559890 0 0 0 0 0 0 0 0 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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2.416543 3.654814 1.096800 0.000000 4.385814 5.171290 5.082270 2.740283 3.719711 4.579520 3.547946 3.555700 2.397857 2.630415 2.415884 2.946317 3.652634 1.103859 1.803683 0.000000 3.330221 4.341011 3.716974 2.635855 2.812232 3.796345 2.286414 3.689864 2.702055 3.359607 3.660412 3.636651 4.196303 1.095572 1.775042 1.799947 0.000000 2.571022 3.192041 3.468043 1.496588 2.422295 3.383695 2.797185 2.099878 2.142189 1.473980 2.128723 2.102766 2.107147 1.480885 2.112615 2.131253 2.113669 0.000000 1.605863 2.273663 2.292124 2.473257 2.468212 3.453833 2.896107 2.883861 3.434817 2.587817 3.560155 2.822723 2.756074 2.569343 2.765660 3.547251 2.765447 1.645272 0.000000 4.270670 5.313776 3.691566 5.222300 4.356219 5.094131 3.500195 6.189583 5.558543 6.237647 6.826432 6.308534 6.839071 4.276595 4.331668 5.091318 3.332857 4.881260 4.321583 0.000000 4.664600 5.716009 4.440009 5.226472 4.912186 5.907384 4.264008 6.172453 5.555802 5.378750 5.964990 5.120751 6.140593 3.449219 2.994345 4.271271 2.902836 4.333983 3.946724 2.106400 0.000000 5.742223 6.812198 5.652480 5.809287 5.733718 6.721888 5.008929 6.805382 5.905557 5.791085 6.167296 5.472461 6.705023 3.678606 3.145970 4.196813 3.229597 4.894362 4.913137 3.047578 1.395016 0.000000 4.389490 5.309870 4.238371 5.213564 5.009478 6.060363 4.643709 5.994294 5.750108 4.909497 5.670319 4.472106 5.547441 3.540228 2.856851 4.498666 3.341796 4.084660 3.384776 3.042219 1.394861 2.429031 0.000000 6.457724 7.460951 6.517386 6.325503 6.527892 7.573893 5.951903 7.232772 6.407136 5.759262 6.074934 5.222101 6.717816 3.964749 3.147427 4.345062 3.890737 5.190737 5.340227 4.360552 2.408143 1.395296 2.798211 0.000000 6.253209 7.353507 6.123190 6.168806 6.025045 6.921769 5.160687 7.224909 6.112689 6.446198 6.705601 6.250932 7.389521 4.157299 3.846117 4.506718 3.539001 5.461092 5.619205 3.120855 2.164367 1.091568 3.418132 2.160684 0.000000 5.306496 6.136857 5.350719 5.797224 5.914546 7.005766 5.657316 6.491411 6.275814 4.889466 5.584945 4.180421 5.582090 3.847347 2.869707 4.645763 3.991691 4.451202 3.997532 4.355625 2.404687 2.791531 1.396229 2.413825 3.883098 0.000000 3.817452 4.636954 3.538335 5.110576 4.718666 5.713926 4.494739 5.782297 5.818668 4.949925 5.846554 4.597484 5.392876 3.913961 3.398683 4.974608 3.699526 4.083209 2.977508 3.115489 2.165366 3.417956 1.089694 3.887575 4.320145 2.160671 0.000000 6.270933 7.164218 6.391019 6.322254 6.610340 7.703625 6.237842 7.089240 6.582917 5.327184 5.788561 4.588683 6.185305 4.046571 3.015443 4.569980 4.232036 4.989764 4.946107 4.886179 2.780533 2.419441 2.422658 1.395543 3.409113 1.393555 3.409356 0.000000 7.394454 8.402836 7.500798 7.016491 7.325048 8.343445 6.710972 7.932166 6.955059 6.398792 6.556782 5.861456 7.414175 4.603155 3.850350 4.750897 4.572320 5.930873 6.277835 5.200051 3.397017 2.154098 3.890414 1.092214 2.481290 3.406137 4.979737 2.163037 0.000000 5.513712 6.192487 5.608813 6.138483 6.318587 7.396002 6.232356 6.679636 6.729047 4.929567 5.716195 4.096212 5.468608 4.413593 3.433164 5.226680 4.718463 4.727546 4.116236 5.191058 3.391635 3.883485 2.150298 3.406665 4.975050 1.091993 2.475492 2.161748 4.313032 0.000000 7.103341 7.930063 7.305923 7.012848 7.457798 8.554921 7.161637 7.698825 7.243810 5.692029 6.077221 4.823103 6.535389 4.729700 3.657521 5.114792 5.086377 5.615663 5.673396 5.978279 3.872726 3.408804 3.411550 2.160084 4.310416 2.159081 4.309846 1.092193 2.493251 2.493450 0.000000 2.530127 2.811662 3.119372 3.409076 3.596850 4.496927 4.108820 3.545978 4.373479 2.674981 3.771221 2.571335 2.615947 3.331574 3.211869 4.253143 3.753379 2.383456 1.216351 5.180662 4.496567 5.454376 3.584100 5.639229 6.303958 3.880874 3.085606 4.947834 6.591384 3.671120 5.512366 0.000000 C11H18BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8398699999999 AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:-2.3632,-1.6385,-1.1713;-3.2453,-1.9693,-1.7563;-1.5064,-2.2102,-1.5638;-3.3922,-.7501,.825;-2.5942,-1.9418,.3159;-3.1407,-2.8772,.5158;-1.6335,-2.0126,.8524;-4.4187,-.7991,.4321;-3.4486,-.6594,1.9225;-3.7408,1.5613,.0762;-4.1727,1.8442,1.0502;-3.2371,2.4293,-.3673;-4.5348,1.2321,-.6047;-1.6587,.9453,1.1111;-1.1294,1.7653,.6106;-2.0594,1.2886,2.0807;-.9472,.1278,1.2711;-2.7596,.4736,.2401;-2.1672,-.045,-1.2046;1.7252,-1.4438,.0478;1.5574,.6507,-.1001;1.9815,1.4529,.9594;.9763,1.2095,-1.2384;1.8182,2.8362,.877;2.4324,1.006,1.8474;.8315,2.5962,-1.3128;.6192,.5764,-2.0503;1.2444,3.409,-.2588;2.1462,3.4667,1.7064;.3746,3.0351,-2.2023;1.1222,4.4925,-.3222;-2.463,.7076,-2.1132; 0.5148145 0.3463459 0.2375274 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= 313 313 313 313 313 MxSgAt= 32 MxSgA2= 32. 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= 313 313 313 313 313 MxSgAt= 32 MxSgA2= 32. 1 0.7531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H H C C H H H H C H H H C H H H N B I C C C C H C H C H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 127 13 13 13 13 1 13 1 13 1 1 1 1 -0.01227 0.00970 0.01126 0.01784 0.01125 -0.00037 -0.00021 0.00020 0.00182 0.00501 0.00028 -0.00012 -0.00009 0.06255 0.00050 0.00425 0.00063 -0.01556 0.21108 0.00000 -0.00014 0.00007 0.00005 -0.00005 -0.00000 -0.00003 -0.00000 0.00010 0.00000 0.00000 -0.00001 -0.00364 -13.79044 43.37676 50.33284 20.05198 12.64979 -1.66362 -0.95455 0.87519 8.12145 5.63374 1.23953 -0.54987 -0.40850 70.31834 2.23199 18.98430 2.82453 -5.02598 302.75877 0.00304 -0.15972 0.07377 0.06015 -0.05397 -0.02212 -0.03658 -0.02024 0.11047 0.00987 0.01005 -0.02786 -16.27953 -4.92077 15.47791 17.96001 7.15505 4.51376 -0.59362 -0.34061 0.31229 2.89793 2.01026 0.44229 -0.19621 -0.14576 25.09133 0.79643 6.77407 1.00786 -1.79339 108.03186 0.00108 -0.05699 0.02632 0.02146 -0.01926 -0.00789 -0.01305 -0.00722 0.03942 0.00352 0.00359 -0.00994 -5.80894 -4.60000 14.46893 16.78923 6.68862 4.21952 -0.55492 -0.31840 0.29193 2.70902 1.87921 0.41346 -0.18342 -0.13626 23.45567 0.74451 6.33248 0.94216 -1.67649 100.98945 0.00101 -0.05328 0.02461 0.02006 -0.01800 -0.00738 -0.01220 -0.00675 0.03685 0.00329 0.00335 -0.00929 -5.43027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.002999 -0.002129 -0.007434 -0.007745 -0.006552 -0.002283 -0.003114 0.000989 -0.002868 -0.005291 -0.002424 -0.004261 0.001361 -0.002735 -0.001323 -0.002509 0.000248 0.009692 0.336322 0.003917 0.001543 0.001140 0.001540 0.000208 0.000650 0.000417 0.001324 0.000798 0.000129 0.000316 0.000119 0.021968 -0.007033 -0.002163 -0.001583 -0.001661 -0.006216 -0.002069 -0.002726 0.001055 0.003096 0.005395 0.004724 0.003970 0.002671 0.011516 0.005889 0.005980 0.001734 -0.006551 -0.196614 -0.002114 -0.000661 -0.000562 -0.000456 0.000046 -0.000610 0.000135 -0.000521 -0.000100 -0.000003 0.000127 0.000236 -0.031038 0.004034 0.004292 0.009017 0.009406 0.012768 0.004352 0.005840 -0.002044 -0.000228 -0.000104 -0.002300 0.000291 -0.004032 -0.008781 -0.004566 -0.003471 -0.001981 -0.003141 -0.139707 -0.001803 -0.000882 -0.000578 -0.001084 -0.000254 -0.000040 -0.000551 -0.000803 -0.000698 -0.000126 -0.000443 -0.000355 0.009070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.000255 0.004052 -0.002285 -0.003612 0.000624 -0.000189 0.000504 -0.004333 -0.000327 -0.002228 -0.001791 -0.003473 -0.005212 0.015131 0.009503 0.002779 0.007121 -0.008187 -0.106964 -0.000261 0.001041 0.000748 0.001058 0.000715 0.000522 0.000879 0.000937 0.000671 0.000488 0.000673 0.000516 0.004881 -0.009132 -0.005621 0.002583 -0.004999 -0.001137 -0.001920 0.001918 -0.004289 -0.000855 -0.003177 0.000111 0.001567 0.003095 0.004080 -0.005826 0.000279 0.007641 -0.003648 -0.196941 0.001318 0.000595 0.000911 -0.000068 0.000465 0.001051 -0.000043 -0.000536 0.000309 0.000425 -0.000151 0.000135 0.018115 -0.008914 -0.005939 -0.010099 0.011214 0.005827 0.001824 0.003317 0.004629 0.003548 -0.008904 -0.001118 -0.006779 -0.003231 0.006887 -0.002457 0.001482 0.005308 -0.001323 0.038502 -0.000035 0.000235 0.000413 -0.000020 0.000360 0.000378 0.000018 -0.000212 0.000189 0.000360 -0.000111 0.000154 0.020458 0.3176 0.7692 0.5545 0.7478 -0.5627 0.3523 -0.583 -0.3027 0.7539 -0.0136 -0.0011 0.0147 -1.82 -0.149 1.969 -0.649 -0.053 0.703 -0.607 -0.05 0.657 1 C 13 -0.6235 0.7748 0.1043 0.635 0.4241 0.6456 -0.456 -0.4688 0.7565 -0.0062 -0.0051 0.0114 -3.321 -2.741 6.062 -1.185 -0.978 2.163 -1.108 -0.914 2.022 2 H 1 0.7653 0.5998 0.2338 0.627 -0.6123 -0.4816 0.1457 -0.5151 0.8446 -0.0084 -0.0072 0.0156 -4.501 -3.834 8.335 -1.606 -1.368 2.974 -1.501 -1.279 2.78 3 H 1 0.864 0.4988 -0.0676 -0.4459 0.6959 -0.5629 -0.2337 0.5165 0.8237 -0.0094 -0.0084 0.0179 -1.267 -1.13 2.396 -0.452 -0.403 0.855 -0.422 -0.377 0.799 4 C 13 -0.4619 0.8483 -0.2591 0.8859 0.4557 -0.0873 -0.044 0.2698 0.9619 -0.0083 -0.0061 0.0145 -1.119 -0.821 1.94 -0.399 -0.293 0.692 -0.373 -0.274 0.647 5 C 13 0.7923 -0.5102 0.3347 0.5595 0.8263 -0.0648 -0.2436 0.2386 0.9401 -0.003 -0.0023 0.0053 -1.586 -1.248 2.834 -0.566 -0.445 1.011 -0.529 -0.416 0.945 6 H 1 0.3141 0.8782 -0.3607 0.9311 -0.3592 -0.064 0.1858 0.3157 0.9305 -0.0039 -0.0034 0.0073 -2.085 -1.836 3.921 -0.744 -0.655 1.399 -0.696 -0.612 1.308 7 H 1 0.2924 -0.4072 0.8653 0.7406 0.6688 0.0644 -0.6049 0.622 0.4971 -0.0057 -0.0033 0.009 -3.026 -1.759 4.785 -1.08 -0.628 1.707 -1.009 -0.587 1.596 8 H 1 0.8281 -0.2391 0.5071 -0.5535 -0.4919 0.672 -0.0888 0.8372 0.5397 -0.0033 -0.0021 0.0054 -1.759 -1.131 2.891 -0.628 -0.404 1.031 -0.587 -0.377 0.964 9 H 1 0.6421 0.4529 0.6185 0.7666 -0.3853 -0.5137 0.0057 0.804 -0.5946 -0.0099 -0.002 0.012 -1.332 -0.274 1.606 -0.475 -0.098 0.573 -0.444 -0.091 0.536 10 C 13 0.9111 0.2609 0.319 -0.3451 0.0602 0.9366 -0.2252 0.9635 -0.1449 -0.0029 -0.0024 0.0053 -1.546 -1.288 2.834 -0.552 -0.459 1.011 -0.516 -0.429 0.945 11 H 1 0.7485 0.5334 0.394 -0.6139 0.3328 0.7158 -0.2507 0.7777 -0.5766 -0.0059 -0.0042 0.0101 -3.154 -2.244 5.397 -1.125 -0.801 1.926 -1.052 -0.748 1.8 12 H 1 -0.2713 0.197 0.9421 0.7289 0.6813 0.0674 -0.6286 0.705 -0.3285 -0.0056 -0.0032 0.0088 -2.987 -1.721 4.708 -1.066 -0.614 1.68 -0.997 -0.574 1.57 13 H 1 0.8166 -0.5589 0.1442 -0.2542 -0.1239 0.9592 0.5182 0.8199 0.2433 -0.0124 -0.0108 0.0231 -1.66 -1.443 3.103 -0.592 -0.515 1.107 -0.554 -0.481 1.035 14 C 13 0.7332 -0.3388 0.5896 -0.3544 0.5496 0.7565 0.5804 0.7637 -0.2829 -0.0104 -0.0036 0.014 -5.549 -1.932 7.481 -1.98 -0.689 2.669 -1.851 -0.645 2.495 15 H 1 0.3029 -0.2276 0.9255 0.9107 -0.2171 -0.3514 0.2809 0.9493 0.1415 -0.0037 -0.0033 0.007 -1.998 -1.75 3.747 -0.713 -0.624 1.337 -0.666 -0.584 1.25 16 H 1 -0.6993 0.1191 0.7048 -0.3631 0.7901 -0.4938 0.6157 0.6012 0.5093 -0.0087 -0.0049 0.0135 -4.624 -2.591 7.215 -1.65 -0.924 2.574 -1.542 -0.864 2.407 17 H 1 0.3989 0.8542 0.3336 0.0258 -0.3741 0.927 0.9166 -0.3612 -0.1712 -0.0109 -0.0027 0.0136 -0.42 -0.104 0.524 -0.15 -0.037 0.187 -0.14 -0.035 0.175 18 N 14 0.1691 0.9838 -0.0589 0.3385 -0.0018 0.941 0.9257 -0.1791 -0.3333 -0.2173 -0.2106 0.4279 -37.206 -36.061 73.268 -13.276 -12.868 26.144 -12.411 -12.029 24.439 19 B 11 0.1314 0.895 -0.4263 -0.1738 0.4442 0.8789 0.976 -0.0414 0.2139 -0.0021 -0.0021 0.0042 -0.23 -0.224 0.453 -0.082 -0.08 0.162 -0.077 -0.075 0.151 20 I 127 -0.3752 0.9265 0.0296 -0.1841 -0.1058 0.9772 0.9085 0.3612 0.2103 -0.0011 -0.001 0.0021 -0.144 -0.137 0.281 -0.051 -0.049 0.1 -0.048 -0.046 0.094 21 C 13 -0.2161 -0.4401 0.8716 -0.4601 0.8332 0.3066 0.8612 0.3348 0.3825 -0.001 -8.0E-4 0.0018 -0.136 -0.11 0.246 -0.048 -0.039 0.088 -0.045 -0.037 0.082 22 C 13 0.0414 -0.0383 0.9984 -0.3946 0.9174 0.0516 0.9179 0.3961 -0.0228 -0.0011 -9.0E-4 0.002 -0.146 -0.122 0.268 -0.052 -0.044 0.096 -0.049 -0.041 0.089 23 C 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-0.000414520 -0.000317788 0.000417933 -0.000209049 -0.000255545 0.000531691 0.000248303 0.000740077 -0.000373617 0.000020273 -0.000831268 0.000172300 0.000622348 0.000450075 0.000105043 -0.000007920 -0.001731079 -0.001580141 0.000459889 0.001938314 -0.000749718 0.000324067 0.000925531 0.000709079 -0.000707782 0.000025950 -0.000444519 0.001197894 -0.000515083 -0.000125302 -0.000088479 -0.000127740 -0.000210977 0.000060343 -0.000098142 -0.000103035 -0.000023899 0.000846251 -0.000049773 0.000106891 -0.000530814 0.000732271 -0.001076565 0.000076492 0.000004724 -0.000116913 -0.000114514 0.000316203 0.000370015 0.000214437 0.000196041 -0.000312477 0.001938314 0.000567335 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7530 0.7530 0.7530 0.7530 0.7532 0.7534 0.7553 0.7551 0.7535 0.7537 0.7537 0.7538 0.7538 0.7538 0.7538 0.7539 0.7539 0.7539 0.7539 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -806.804461430453 -806.804462697357 -0.000001266904 -806.804462775134 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NGot= 1572864000 LenX= 1572660094 LenY= 1572561684 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. 0.7538 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H H C C H H H H C H H H C H H H N B I C C C C H C H C H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 127 13 13 13 13 1 13 1 13 1 1 1 1 -0.01669 0.01448 0.00881 0.00476 0.00160 -0.00043 -0.00013 0.00002 0.00082 0.01760 0.00142 0.00003 0.00005 0.05937 0.00038 0.00385 0.00059 -0.02100 0.19399 0.00000 0.00942 -0.00384 0.01451 0.00524 0.00021 0.00534 0.00085 -0.00329 -0.00042 -0.00034 0.00018 -0.00459 -18.76389 64.70339 39.39596 5.35015 1.79626 -1.93958 -0.57770 0.10050 3.65068 19.78225 6.34881 0.11590 0.23141 66.74846 1.68251 17.22236 2.64474 -6.78395 278.25962 0.00089 10.59498 -4.31800 16.31439 5.89587 0.93520 6.00021 3.79075 -3.69413 -1.86731 -1.52436 0.80691 -20.50217 -6.69542 23.08778 14.05746 1.90907 0.64095 -0.69209 -0.20614 0.03586 1.30265 7.05880 2.26541 0.04136 0.08257 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1.87111 1.88397 1.89001 1.89765 1.91258 1.91821 1.92906 1.93386 1.94195 1.94319 1.95478 1.96527 1.97853 2.00892 2.01085 2.01822 2.02215 2.03506 2.04135 2.06952 2.07141 2.09496 2.10001 2.11066 2.11949 2.14132 2.14753 2.18058 2.20250 2.21822 2.24688 2.25216 2.26397 2.27821 2.29400 2.33098 2.36383 2.37845 2.38518 2.39065 2.40221 2.40707 2.42368 2.43509 2.45727 2.47742 2.49451 2.51241 2.54216 2.56164 2.60932 2.61911 2.64378 2.68636 2.69710 2.70974 2.71776 2.72424 2.73613 2.76919 2.80105 2.80769 2.81688 2.82878 2.83642 2.89721 2.93931 2.94817 2.96521 2.97097 2.98181 2.99594 3.00194 3.07962 3.10304 3.10906 3.12268 3.15206 3.17586 3.19356 3.20439 3.24900 3.28147 3.67942 18.91025 19.01811 19.40938 56.63491 -14.51798 -10.34402 -10.34356 -10.33939 -10.33562 -10.31478 -10.31103 -10.31012 -10.30927 -10.30772 -10.28876 -10.24537 -6.95415 -6.78923 -4.97688 -4.96144 -4.96103 -2.01087 -2.00598 -2.00568 -1.99252 -1.99250 -1.06989 -0.96128 -0.87865 -0.85985 -0.84565 -0.82234 -0.77602 -0.77349 -0.73133 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0.87174 0.87953 0.89676 0.90398 0.91079 0.93806 0.97472 0.98227 1.00296 1.01068 1.03501 1.03640 1.05051 1.08369 1.13703 1.15739 1.16664 1.19334 1.23641 1.27536 1.29631 1.30632 1.32426 1.33020 1.34409 1.35963 1.37041 1.37223 1.38504 1.41091 1.41338 1.42460 1.45565 1.50512 1.52231 1.54436 1.56910 1.58157 1.58687 1.59764 1.61876 1.63574 1.67711 1.70477 1.74033 1.74978 1.76143 1.78147 1.79100 1.82846 1.83277 1.83347 1.83471 1.84458 1.84847 1.85259 1.86446 1.86807 1.87214 1.88431 1.89110 1.89852 1.91468 1.91952 1.93097 1.93587 1.94249 1.94459 1.95639 1.96723 1.97926 2.00985 2.01188 2.02158 2.02409 2.03690 2.04300 2.06972 2.07172 2.09833 2.10115 2.11240 2.12186 2.14412 2.14923 2.18081 2.20420 2.21914 2.24729 2.25302 2.26618 2.27858 2.29489 2.33294 2.36407 2.37901 2.38610 2.39213 2.40360 2.40717 2.42394 2.43543 2.45803 2.47840 2.49503 2.51345 2.54328 2.56463 2.60970 2.62104 2.64542 2.68667 2.69762 2.71051 2.71831 2.72471 2.73853 2.77290 2.80161 2.80778 2.81700 2.82986 2.83784 2.89745 2.94003 2.94843 2.96538 2.97185 2.98264 2.99685 3.00240 3.08119 3.10321 3.10959 3.12332 3.15342 3.17613 3.19375 3.20453 3.24915 3.28167 3.67963 18.91027 19.01813 19.40937 56.63492 2-A. -9.28336758e-01 9.58411523e-01 1.34033607e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3596 2.4360 3.4068 4.8071 -101.4741 -100.1524 -108.8163 -2.6431 -5.4619 0.2097 2.0069 3.3285 -5.3354 -2.6431 -5.4619 0.2097 25.6318 -53.5199 21.3892 30.0549 -15.6785 31.4268 40.3903 -17.4272 6.1507 6.0083 -3059.5053 -1914.6950 -612.4366 -191.5826 -39.4727 -151.1224 -11.8963 -34.7986 -0.6950 -863.1747 -653.8238 -435.6256 14.9335 8.1044 -40.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -806.8044628 0.753838 0. 0.750012 9.755E-9 1.99E-6 3.5730075,0.108633,-3.6816405,-0.6016291,3.4364029,2.6610995 C01 [X(C11H18B1I1N1)] 1.8574472 0.3478877 -0.0756741 -0.000000886 -0.000001813 -0.000003834 -0.000000489 0.000003235 0.000001901 0.000000105 -0.000000224 0.000000179 -0.000000092 0.000001225 0.000000619 -0.000003005 0.000001704 0.000002389 -0.000000312 -0.000000150 -0.000000089 -0.000000656 0.000000283 -0.000000593 -0.000001408 0.000000362 0.000001029 0.000000300 -0.000000960 0.000000315 -0.000003275 -0.000001216 -0.000000283 -0.000000603 -0.000000359 0.000000930 -0.000001240 -0.000001139 0.000000171 0.000000392 -0.000000771 0.000001036 -0.000001784 -0.000003000 0.000002141 -0.000001823 0.000000922 -0.000000431 -0.000000056 -0.000000939 -0.000000550 0.000000827 -0.000000141 0.000001646 0.000009553 0.000000349 -0.000002457 -0.000006203 0.000005157 0.000000148 -0.000001219 0.000000883 -0.000000570 0.000003630 -0.000001558 -0.000000437 0.000002112 0.000002623 -0.000000620 0.000001890 -0.000003616 -0.000001257 0.000000059 -0.000000769 -0.000003885 0.000001235 0.000000141 -0.000000439 0.000002237 0.000003177 -0.000000777 0.000000925 0.000000952 0.000000689 -0.000001322 -0.000000861 0.000002497 0.000002151 -0.000000656 -0.000000115 0.000000067 -0.000000119 -0.000000711 0.000000774 0.000000163 -0.000000759 -0.000001880 -0.000002885 0.000002116 283.8398699999999 AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:.0198,-3.7664,1.2978;.0486,-4.5634,2.0684;-1.0004,-3.7834,.881;2.3612,-3.4978,.7695;1.0641,-4.0674,.2134;1.1895,-5.1363,-.0215;.8014,-3.5619,-.7307;2.7178,-4.1316,1.5953;3.1792,-3.3957,.0372;2.9419,-1.817,2.4614;3.9834,-1.7715,2.1032;2.6517,-.8407,2.8695;2.8506,-2.5686,3.2546;2.1107,-1.1116,.3174;1.7475,-.1638,.7331;3.1525,-.9989,-.0297;1.4654,-1.3837,-.5251;2.0282,-2.1624,1.3576;.4762,-2.3388,1.8743;-1.6362,-1.2612,-1.7386;-.841,.3727,-.6732;-.0812,1.3302,-1.3455;-1.0422,.4511,.7048;.4873,2.3808,-.6245;.0731,1.2585,-2.4237;-.4786,1.5154,1.4114;-1.6112,-.3157,1.2299;.2885,2.475,.7536;1.0855,3.1301,-1.1475;-.6331,1.5769,2.4906;.731,3.3012,1.3145;.326,-1.9285,3.0094; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 90 C1[X(C11H18BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8398699999999 AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:.0198,-3.7664,1.2978;.0486,-4.5634,2.0684;-1.0004,-3.7834,.881;2.3612,-3.4978,.7695;1.0641,-4.0674,.2134;1.1895,-5.1363,-.0215;.8014,-3.5619,-.7307;2.7178,-4.1316,1.5953;3.1792,-3.3957,.0372;2.9419,-1.817,2.4614;3.9834,-1.7715,2.1032;2.6517,-.8407,2.8695;2.8506,-2.5686,3.2546;2.1107,-1.1116,.3174;1.7475,-.1638,.7331;3.1525,-.9989,-.0297;1.4654,-1.3837,-.5251;2.0282,-2.1624,1.3576;.4762,-2.3388,1.8743;-1.6362,-1.2612,-1.7386;-.841,.3727,-.6732;-.0812,1.3302,-1.3455;-1.0422,.4511,.7048;.4873,2.3808,-.6245;.0731,1.2585,-2.4237;-.4786,1.5154,1.4114;-1.6112,-.3157,1.2299;.2885,2.475,.7536;1.0855,3.1301,-1.1475;-.6331,1.5769,2.4906;.731,3.3012,1.3145;.326,-1.9285,3.0094; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 1 1 12 12 1 1 1 1 12 1 1 1 12 1 1 1 14 11 127 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3 5 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_PhI_add1_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 4 5 5 10 10 10 10 14 14 14 14 17 18 19 20 21 21 22 22 23 23 24 24 26 26 28 2 3 5 19 5 8 9 18 6 7 11 12 13 18 15 16 17 18 21 19 32 21 22 23 24 25 26 27 28 29 28 30 31 1.1089 1.1023 1.5352 1.6059 1.5219 1.1003 1.1026 1.4966 1.1016 1.1026 1.1023 1.0972 1.0966 1.474 1.0968 1.1039 1.0956 1.4809 2.9028 1.6453 1.2164 2.1064 1.395 1.3949 1.3953 1.0916 1.3962 1.0897 1.3955 1.0922 1.3936 1.092 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 5 5 5 5 8 8 9 1 1 1 4 4 6 11 11 11 12 12 13 15 15 15 16 16 17 14 4 4 4 10 10 14 1 1 18 17 17 17 20 20 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 14 14 14 17 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 3 5 19 5 19 19 8 9 18 9 18 18 4 6 7 6 7 7 12 13 18 13 18 18 16 17 18 17 18 18 21 10 14 19 14 19 19 18 32 32 20 22 23 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 106.0059 109.4111 112.4656 111.0659 114.3579 103.5629 109.5607 115.1002 106.7316 108.1425 106.9292 110.0854 104.3746 114.7232 110.6654 110.1234 110.1381 106.8232 109.5136 109.9995 110.6086 108.5939 108.8518 109.235 110.0912 108.1225 109.1783 109.8432 110.2336 109.3343 110.9129 111.4356 110.1679 103.7476 108.9759 112.0044 110.4379 104.5155 126.8568 111.9242 81.7468 90.4087 95.6375 119.6211 119.2641 121.0706 119.3186 120.5258 120.1549 118.984 120.7816 120.2209 120.2059 119.4889 120.3048 120.5472 119.0758 120.3693 119.8682 120.0289 120.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 19 19 19 2 2 3 3 5 5 8 8 8 9 9 9 18 18 18 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 16 18 15 15 15 16 16 16 17 17 17 14 14 14 4 4 10 10 14 14 17 17 20 20 23 23 17 17 20 20 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 4 6 7 4 6 7 4 6 7 18 32 18 32 18 32 1 6 7 1 6 7 1 6 7 10 14 19 10 14 19 10 14 19 4 14 19 4 14 19 4 14 19 21 21 21 4 10 19 4 10 19 4 10 19 20 22 23 1 32 1 32 1 32 24 25 24 25 24 25 26 27 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 -84.3774 36.2201 157.1644 158.9416 -80.4608 40.4835 35.7409 156.3385 -82.7172 101.2835 -31.2576 -137.736 89.723 -16.7319 -149.2729 72.1444 -51.4788 -169.0383 -165.7587 70.6182 -46.9414 -43.2914 -166.9145 75.5259 151.6432 -87.2687 30.9496 34.4531 155.5412 -86.2405 -82.7962 38.2919 156.5102 60.4462 -61.3353 176.1694 -179.1897 59.0287 -63.4665 -60.7661 177.4524 54.9572 -8.6716 -128.8285 110.0888 173.1941 -64.2586 59.1746 -65.7535 56.7939 -179.7729 55.0919 177.6393 -58.9275 -157.6841 82.4209 -38.8657 -8.2465 132.2967 -128.5554 11.9878 109.7849 -109.6719 -96.7174 82.9801 -177.4481 2.2494 0.1163 179.8138 94.4154 -84.2455 178.0981 -0.5628 0.5252 -178.1357 -0.4337 179.7938 179.8676 0.0952 -0.8587 -179.8548 177.8099 -1.1862 0.1041 -179.7185 179.8747 0.0521 0.5508 -179.6267 179.5339 -0.6437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00259 0.00353 0.00382 0.00470 0.00567 0.00814 0.01012 0.01082 0.01682 0.01803 0.01866 0.02018 0.02120 0.02208 0.02382 0.02574 0.02670 0.02725 0.02935 0.03074 0.03904 0.03968 0.04086 0.04158 0.04359 0.04523 0.04696 0.04767 0.04791 0.04940 0.05335 0.06023 0.06300 0.06730 0.07105 0.08180 0.08729 0.09232 0.09510 0.10008 0.10968 0.11332 0.11633 0.11989 0.12168 0.12461 0.12919 0.13136 0.13425 0.14121 0.15288 0.16355 0.17700 0.18586 0.19087 0.19345 0.20319 0.20398 0.21649 0.22907 0.23365 0.26590 0.27367 0.29012 0.29831 0.31841 0.33029 0.33597 0.33655 0.33715 0.33823 0.34084 0.34253 0.34388 0.35302 0.35439 0.35639 0.36126 0.36372 0.36387 0.36520 0.36557 0.36628 0.37248 0.42566 0.42981 0.48778 0.48869 0.52644 Angle between quadratic step and forces= 70.37 degrees. 1 2 0.00021128 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.09559 2.08295 2.90118 3.03464 2.87604 2.07930 2.08366 2.82814 2.08179 2.08367 2.08305 2.07342 2.07223 2.78542 2.07265 2.08599 2.07033 2.79847 5.48557 3.10911 2.29857 3.98052 2.63620 2.63591 2.63673 2.06276 2.63849 2.05922 2.63719 2.06399 2.63344 2.06357 2.06395 1.85015 1.90958 1.96290 1.93847 1.99592 1.80751 1.91220 2.00888 1.86282 1.88744 1.86627 1.92135 1.82168 2.00230 1.93148 1.92202 1.92227 1.86442 1.91137 1.91985 1.93048 1.89532 1.89982 1.90651 1.92145 1.88709 1.90552 1.91713 1.92394 1.90824 1.93579 1.94492 1.92279 1.81074 1.90199 1.95485 1.92750 1.82414 2.21407 1.95345 1.42675 1.57793 1.66919 2.08778 2.08155 2.11308 2.08250 2.10357 2.09710 2.07666 2.10804 2.09825 2.09799 2.08547 2.09972 2.10395 2.07826 2.10084 2.09209 2.09490 2.09619 -1.47266 0.63216 2.74304 2.77405 -1.40431 0.70657 0.62380 2.72862 -1.44369 1.76773 -0.54555 -2.40395 1.56596 -0.29203 -2.60530 1.25916 -0.89847 -2.95028 -2.89303 1.23252 -0.81928 -0.75558 -2.91321 1.31818 2.64667 -1.52313 0.54017 0.60132 2.71471 -1.50518 -1.44507 0.66832 2.73162 1.05498 -1.07050 3.07474 -3.12745 1.03025 -1.10770 -1.06057 3.09713 0.95918 -0.15135 -2.24848 1.92141 3.02281 -1.12152 1.03279 -1.14761 0.99124 -3.13763 0.96153 3.10039 -1.02848 -2.75211 1.43852 -0.67833 -0.14393 2.30901 -2.24372 0.20923 1.91611 -1.91414 -1.68804 1.44828 -3.09705 0.03926 0.00203 3.13834 1.64786 -1.47036 3.10840 -0.00982 0.00917 -3.10906 -0.00757 3.13799 3.13928 0.00166 -0.01499 -3.13906 3.10337 -0.02070 0.00182 -3.13668 3.13941 0.00091 0.00961 -3.13508 3.13346 -0.01123 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0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00015 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00014 -0.00002 0.00015 0.00009 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00005 -0.00005 -0.00007 0.00010 0.00031 0.00006 0.00027 0.00011 0.00032 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00008 0.00012 0.00009 0.00009 0.00013 0.00010 0.00009 0.00012 0.00009 0.00015 0.00014 0.00015 0.00015 0.00014 0.00015 0.00015 0.00014 0.00015 0.00005 0.00006 0.00006 0.00004 0.00008 0.00007 0.00006 0.00010 0.00009 0.00005 0.00008 0.00007 0.00007 0.00010 0.00010 -0.00012 -0.00036 -0.00014 -0.00038 -0.00014 -0.00039 0.00014 0.00015 -0.00009 -0.00007 -0.00001 -0.00000 0.00002 0.00001 0.00010 0.00009 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.09559 2.08295 2.90116 3.03466 2.87604 2.07929 2.08367 2.82813 2.08179 2.08367 2.08305 2.07342 2.07223 2.78540 2.07265 2.08599 2.07032 2.79845 5.48520 3.10919 2.29858 3.98052 2.63620 2.63590 2.63672 2.06276 2.63850 2.05922 2.63720 2.06399 2.63343 2.06357 2.06395 1.85016 1.90960 1.96280 1.93847 1.99595 1.80755 1.91219 2.00888 1.86281 1.88745 1.86626 1.92136 1.82169 2.00230 1.93148 1.92201 1.92228 1.86440 1.91138 1.91984 1.93049 1.89532 1.89982 1.90652 1.92146 1.88708 1.90554 1.91711 1.92394 1.90824 1.93594 1.94494 1.92278 1.81073 1.90201 1.95484 1.92749 1.82411 2.21393 1.95343 1.42690 1.57801 1.66901 2.08778 2.08155 2.11308 2.08250 2.10357 2.09710 2.07666 2.10805 2.09823 2.09799 2.08548 2.09971 2.10395 2.07826 2.10085 2.09209 2.09490 2.09619 -1.47263 0.63219 2.74306 2.77406 -1.40430 0.70657 0.62374 2.72857 -1.44375 1.76783 -0.54523 -2.40389 1.56623 -0.29192 -2.60498 1.25912 -0.89851 -2.95030 -2.89306 1.23248 -0.81930 -0.75560 -2.91323 1.31816 2.64676 -1.52301 0.54026 0.60141 2.71483 -1.50508 -1.44498 0.66844 2.73171 1.05513 -1.07037 3.07489 -3.12730 1.03038 -1.10755 -1.06042 3.09727 0.95934 -0.15130 -2.24843 1.92147 3.02285 -1.12145 1.03286 -1.14755 0.99134 -3.13754 0.96159 3.10047 -1.02841 -2.75203 1.43861 -0.67824 -0.14405 2.30865 -2.24386 0.20884 1.91596 -1.91452 -1.68790 1.44843 -3.09714 0.03919 0.00202 3.13834 1.64788 -1.47035 3.10850 -0.00973 0.00919 -3.10904 -0.00758 3.13798 3.13926 0.00163 -0.01500 -3.13907 3.10337 -0.02071 0.00184 -3.13666 3.13943 0.00093 0.00960 -3.13508 3.13345 -0.01124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000997 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.140183e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 4 5 5 10 10 10 10 14 14 14 14 17 18 19 20 21 21 22 22 23 23 24 24 26 26 28 2 3 5 19 5 8 9 18 6 7 11 12 13 18 15 16 17 18 21 19 32 21 22 23 24 25 26 27 28 29 28 30 31 1.1089 1.1023 1.5352 1.6059 1.5219 1.1003 1.1026 1.4966 1.1016 1.1026 1.1023 1.0972 1.0966 1.474 1.0968 1.1039 1.0956 1.4809 2.9028 1.6453 1.2164 2.1064 1.395 1.3949 1.3953 1.0916 1.3962 1.0897 1.3955 1.0922 1.3936 1.092 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 5 5 5 5 8 8 9 1 1 1 4 4 6 11 11 11 12 12 13 15 15 15 16 16 17 14 4 4 4 10 10 14 1 1 18 17 17 17 20 20 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 14 14 14 14 14 14 17 18 18 18 18 18 18 19 19 19 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 3 5 19 5 19 19 8 9 18 9 18 18 4 6 7 6 7 7 12 13 18 13 18 18 16 17 18 17 18 18 21 10 14 19 14 19 19 18 32 32 20 22 23 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 106.0059 109.4111 112.4656 111.0659 114.3579 103.5629 109.5607 115.1002 106.7316 108.1425 106.9292 110.0854 104.3746 114.7232 110.6654 110.1234 110.1381 106.8232 109.5136 109.9995 110.6086 108.5939 108.8518 109.235 110.0912 108.1225 109.1783 109.8432 110.2336 109.3343 110.9129 111.4356 110.1679 103.7476 108.9759 112.0044 110.4379 104.5155 126.8568 111.9242 81.7468 90.4087 95.6375 119.6211 119.2641 121.0706 119.3186 120.5258 120.1549 118.984 120.7816 120.2209 120.2059 119.4889 120.3048 120.5472 119.0758 120.3693 119.8682 120.0289 120.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 19 19 19 2 2 3 3 5 5 8 8 8 9 9 9 18 18 18 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 16 18 15 15 15 16 16 16 17 17 17 14 14 14 4 4 10 10 14 14 17 17 20 20 23 23 17 17 20 20 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 4 6 7 4 6 7 4 6 7 18 32 18 32 18 32 1 6 7 1 6 7 1 6 7 10 14 19 10 14 19 10 14 19 4 14 19 4 14 19 4 14 19 21 21 21 4 10 19 4 10 19 4 10 19 20 22 23 1 32 1 32 1 32 24 25 24 25 24 25 26 27 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 -84.3774 36.2201 157.1644 158.9416 -80.4608 40.4835 35.7409 156.3385 -82.7172 101.2835 -31.2576 -137.736 89.723 -16.7319 -149.2729 72.1444 -51.4788 -169.0383 -165.7587 70.6182 -46.9414 -43.2914 -166.9145 75.5259 151.6432 -87.2687 30.9496 34.4531 155.5412 -86.2405 -82.7962 38.2919 156.5102 60.4462 -61.3353 176.1694 -179.1897 59.0287 -63.4665 -60.7661 177.4524 54.9572 -8.6716 -128.8285 110.0888 173.1941 -64.2586 59.1746 -65.7535 56.7939 -179.7729 55.0919 177.6393 -58.9275 -157.6841 82.4209 -38.8657 -8.2465 132.2967 -128.5554 11.9878 109.7849 -109.6719 -96.7174 82.9801 -177.4481 2.2494 0.1163 179.8138 94.4154 -84.2455 178.0981 -0.5628 0.5252 -178.1357 -0.4337 179.7938 179.8676 0.0952 -0.8587 -179.8548 177.8099 -1.1862 0.1041 -179.7185 179.8747 0.0521 0.5508 -179.6267 179.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 313 A 298 A 298 518 313 61 60 1069.3107341626 32 32 32 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 -0.0285217130 0.000000 1.108940 0.000000 1.102251 1.766010 0.000000 2.415237 2.858512 3.375579 0.000000 1.535236 2.172169 2.188244 1.521934 0.000000 2.232767 2.448988 2.727757 2.164148 1.101635 0.000000 2.183473 3.066707 2.427574 2.165082 1.102630 1.769889 0.000000 2.738732 2.745007 3.802151 1.100316 2.155995 2.441095 3.067051 0.000000 3.421704 3.910263 4.281485 1.102627 2.226163 2.644257 2.504147 1.783827 0.000000 3.700395 4.008594 4.680429 2.454534 3.693786 4.500425 4.220868 2.481497 2.902680 0.000000 4.509794 4.824809 5.511787 2.718477 4.167101 4.862320 4.621817 2.725740 2.748317 1.102301 0.000000 4.237589 4.612699 5.094290 3.399156 4.470668 5.380371 4.877456 3.529587 3.850729 1.097209 1.796364 0.000000 3.643764 3.638361 4.684017 2.697882 3.832346 4.481654 4.590008 2.283426 3.338273 1.096575 1.801211 1.781467 0.000000 3.518730 4.385624 4.139484 2.441520 3.137367 4.142743 2.969303 3.334934 2.537168 2.405243 2.670494 2.622794 3.361183 0.000000 4.035186 4.901608 4.546879 3.390141 3.996862 5.060315 3.818979 4.174648 3.602616 2.673285 3.075877 2.416543 3.654814 1.096800 0.000000 4.385814 5.171290 5.082270 2.740283 3.719711 4.579520 3.547946 3.555700 2.397857 2.630415 2.415884 2.946317 3.652634 1.103859 1.803683 0.000000 3.330221 4.341011 3.716974 2.635855 2.812232 3.796345 2.286414 3.689864 2.702055 3.359607 3.660412 3.636651 4.196303 1.095572 1.775042 1.799947 0.000000 2.571022 3.192041 3.468043 1.496588 2.422295 3.383695 2.797185 2.099878 2.142189 1.473980 2.128723 2.102766 2.107147 1.480885 2.112615 2.131253 2.113669 0.000000 1.605863 2.273663 2.292124 2.473257 2.468212 3.453833 2.896107 2.883861 3.434817 2.587817 3.560155 2.822723 2.756074 2.569343 2.765660 3.547251 2.765447 1.645272 0.000000 4.270670 5.313776 3.691566 5.222300 4.356219 5.094131 3.500195 6.189583 5.558543 6.237647 6.826432 6.308534 6.839071 4.276595 4.331668 5.091318 3.332857 4.881260 4.321583 0.000000 4.664600 5.716009 4.440009 5.226472 4.912186 5.907384 4.264008 6.172453 5.555802 5.378750 5.964990 5.120751 6.140593 3.449219 2.994345 4.271271 2.902836 4.333983 3.946724 2.106400 0.000000 5.742223 6.812198 5.652480 5.809287 5.733718 6.721888 5.008929 6.805382 5.905557 5.791085 6.167296 5.472461 6.705023 3.678606 3.145970 4.196813 3.229597 4.894362 4.913137 3.047578 1.395016 0.000000 4.389490 5.309870 4.238371 5.213564 5.009478 6.060363 4.643709 5.994294 5.750108 4.909497 5.670319 4.472106 5.547441 3.540228 2.856851 4.498666 3.341796 4.084660 3.384776 3.042219 1.394861 2.429031 0.000000 6.457724 7.460951 6.517386 6.325503 6.527892 7.573893 5.951903 7.232772 6.407136 5.759262 6.074934 5.222101 6.717816 3.964749 3.147427 4.345062 3.890737 5.190737 5.340227 4.360552 2.408143 1.395296 2.798211 0.000000 6.253209 7.353507 6.123190 6.168806 6.025045 6.921769 5.160687 7.224909 6.112689 6.446198 6.705601 6.250932 7.389521 4.157299 3.846117 4.506718 3.539001 5.461092 5.619205 3.120855 2.164367 1.091568 3.418132 2.160684 0.000000 5.306496 6.136857 5.350719 5.797224 5.914546 7.005766 5.657316 6.491411 6.275814 4.889466 5.584945 4.180421 5.582090 3.847347 2.869707 4.645763 3.991691 4.451202 3.997532 4.355625 2.404687 2.791531 1.396229 2.413825 3.883098 0.000000 3.817452 4.636954 3.538335 5.110576 4.718666 5.713926 4.494739 5.782297 5.818668 4.949925 5.846554 4.597484 5.392876 3.913961 3.398683 4.974608 3.699526 4.083209 2.977508 3.115489 2.165366 3.417956 1.089694 3.887575 4.320145 2.160671 0.000000 6.270933 7.164218 6.391019 6.322254 6.610340 7.703625 6.237842 7.089240 6.582917 5.327184 5.788561 4.588683 6.185305 4.046571 3.015443 4.569980 4.232036 4.989764 4.946107 4.886179 2.780533 2.419441 2.422658 1.395543 3.409113 1.393555 3.409356 0.000000 7.394454 8.402836 7.500798 7.016491 7.325048 8.343445 6.710972 7.932166 6.955059 6.398792 6.556782 5.861456 7.414175 4.603155 3.850350 4.750897 4.572320 5.930873 6.277835 5.200051 3.397017 2.154098 3.890414 1.092214 2.481290 3.406137 4.979737 2.163037 0.000000 5.513712 6.192487 5.608813 6.138483 6.318587 7.396002 6.232356 6.679636 6.729047 4.929567 5.716195 4.096212 5.468608 4.413593 3.433164 5.226680 4.718463 4.727546 4.116236 5.191058 3.391635 3.883485 2.150298 3.406665 4.975050 1.091993 2.475492 2.161748 4.313032 0.000000 7.103341 7.930063 7.305923 7.012848 7.457798 8.554921 7.161637 7.698825 7.243810 5.692029 6.077221 4.823103 6.535389 4.729700 3.657521 5.114792 5.086377 5.615663 5.673396 5.978279 3.872726 3.408804 3.411550 2.160084 4.310416 2.159081 4.309846 1.092193 2.493251 2.493450 0.000000 2.530127 2.811662 3.119372 3.409076 3.596850 4.496927 4.108820 3.545978 4.373479 2.674981 3.771221 2.571335 2.615947 3.331574 3.211869 4.253143 3.753379 2.383456 1.216351 5.180662 4.496567 5.454376 3.584100 5.639229 6.303958 3.880874 3.085606 4.947834 6.591384 3.671120 5.512366 0.000000 C11H18BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8398699999999 AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:-2.3632,-1.6385,-1.1713;-3.2453,-1.9693,-1.7563;-1.5064,-2.2102,-1.5638;-3.3922,-.7501,.825;-2.5942,-1.9418,.3159;-3.1407,-2.8772,.5158;-1.6335,-2.0126,.8524;-4.4187,-.7991,.4321;-3.4486,-.6594,1.9225;-3.7408,1.5613,.0762;-4.1727,1.8442,1.0502;-3.2371,2.4293,-.3673;-4.5348,1.2321,-.6047;-1.6587,.9453,1.1111;-1.1294,1.7653,.6106;-2.0594,1.2886,2.0807;-.9472,.1278,1.2711;-2.7596,.4736,.2401;-2.1672,-.045,-1.2046;1.7252,-1.4438,.0478;1.5574,.6507,-.1001;1.9815,1.4529,.9594;.9763,1.2095,-1.2384;1.8182,2.8362,.877;2.4324,1.006,1.8474;.8315,2.5962,-1.3128;.6192,.5764,-2.0503;1.2444,3.409,-.2588;2.1462,3.4667,1.7064;.3746,3.0351,-2.2023;1.1222,4.4925,-.3222;-2.463,.7076,-2.1132; 0.5148145 0.3463459 0.2375274 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= 313 313 313 313 313 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -806.804462778628 -806.804462779 1 0.7538 6.164607298233e+02 -3.945619349414e+03 1.453071944362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572660094 LenY= 1572561684 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. 0.7538 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9614 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.90D-14 1.01D-09 XBig12= 1.99D+02 4.62D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.90D-14 1.01D-09 XBig12= 1.30D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 2.90D-14 1.01D-09 XBig12= 3.96D-01 1.21D-01. 96 vectors produced by pass 3 Test12= 2.90D-14 1.01D-09 XBig12= 8.02D-03 8.27D-03. 96 vectors produced by pass 4 Test12= 2.90D-14 1.01D-09 XBig12= 1.10D-04 1.36D-03. 96 vectors produced by pass 5 Test12= 2.90D-14 1.01D-09 XBig12= 1.23D-06 1.02D-04. 96 vectors produced by pass 6 Test12= 2.90D-14 1.01D-09 XBig12= 1.06D-08 8.38D-06. 51 vectors produced by pass 7 Test12= 2.90D-14 1.01D-09 XBig12= 8.52D-11 7.36D-07. 3 vectors produced by pass 8 Test12= 2.90D-14 1.01D-09 XBig12= 6.65D-13 6.43D-08. 3 vectors produced by pass 9 Test12= 2.90D-14 1.01D-09 XBig12= 6.62D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 729 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.698 7.613 196.603 15.292 2.589 142.978 158.316 -0.530 216.352 20.207 1.172 178.179 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H H C C H H H H C H H H C H H H N B I C C C C H C H C H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 127 13 13 13 13 1 13 1 13 1 1 1 1 -0.01669 0.01448 0.00881 0.00476 0.00160 -0.00043 -0.00013 0.00002 0.00082 0.01760 0.00142 0.00003 0.00005 0.05937 0.00038 0.00385 0.00059 -0.02100 0.19399 0.00000 0.00942 -0.00384 0.01451 0.00524 0.00021 0.00534 0.00085 -0.00329 -0.00042 -0.00034 0.00018 -0.00459 -18.76384 64.70334 39.39597 5.35016 1.79624 -1.93957 -0.57770 0.10049 3.65067 19.78224 6.34882 0.11590 0.23142 66.74843 1.68252 17.22237 2.64474 -6.78393 278.25958 0.00089 10.59493 -4.31795 16.31450 5.89581 0.93519 6.00017 3.79069 -3.69409 -1.86729 -1.52435 0.80690 -20.50208 -6.69541 23.08776 14.05746 1.90907 0.64094 -0.69209 -0.20614 0.03586 1.30265 7.05879 2.26542 0.04136 0.08258 23.81750 0.60037 6.14537 0.94371 -2.42067 99.28994 0.00032 3.78053 -1.54075 5.82142 2.10377 0.33370 2.14101 1.35261 -1.31814 -0.66630 -0.54393 0.28792 -7.31565 -6.25894 21.58271 13.14108 1.78462 0.59916 -0.64697 -0.19270 0.03352 1.21773 6.59864 2.11774 0.03866 0.07719 22.26488 0.56123 5.74476 0.88219 -2.26287 92.81740 0.00030 3.53409 -1.44031 5.44193 1.96663 0.31194 2.00144 1.26444 -1.23221 -0.62286 -0.50847 0.26915 -6.83876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.003597 -0.002320 -0.006854 -0.002185 -0.002957 -0.001681 -0.004698 0.003199 -0.001274 -0.003470 0.000097 -0.001144 0.005790 -0.010883 -0.006233 -0.002854 -0.004629 0.016691 0.392609 0.003311 0.023435 -0.008359 -0.012698 0.021779 0.000525 0.022577 0.012003 -0.008305 0.000206 -0.000327 -0.000328 0.004536 0.006281 0.007001 0.013685 -0.000986 0.004691 0.002111 0.002892 -0.003325 -0.002263 0.009949 -0.000820 0.005238 -0.002757 -0.006438 0.003661 -0.002416 -0.007253 -0.003868 -0.197221 -0.001176 -0.012872 0.006139 0.006790 -0.014638 -0.000284 -0.012221 -0.006460 0.006492 -0.000658 0.001001 0.000593 -0.009092 -0.009878 -0.004681 -0.006831 0.003171 -0.001735 -0.000430 0.001806 0.000127 0.003537 -0.006479 0.000723 -0.004094 -0.003034 0.017321 0.002572 0.005270 0.011882 -0.012824 -0.195388 -0.002135 -0.010564 0.002220 0.005908 -0.007141 -0.000241 -0.010356 -0.005543 0.001813 0.000452 -0.000674 -0.000265 0.004556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.007454 0.006065 -0.002499 0.004725 0.002887 0.002177 0.000417 0.003033 0.000924 -0.007731 -0.002320 -0.004814 -0.005879 0.002691 0.004831 -0.000429 -0.002269 0.003278 0.099157 -0.001641 0.013210 0.000029 0.003873 0.003872 0.000591 0.007054 0.007155 0.001245 0.001569 0.002576 0.001246 -0.001001 0.001031 0.002867 -0.000390 -0.006994 -0.002379 -0.000984 0.000337 -0.005214 -0.003004 -0.004066 -0.003115 -0.001849 -0.001240 0.006998 0.001451 -0.001397 0.005668 -0.001687 0.112116 0.002015 -0.013404 0.009407 0.012161 -0.015663 0.001361 -0.014941 -0.005806 0.008290 0.000722 -0.000491 0.000599 0.016755 0.004686 0.002581 0.004573 -0.007014 -0.007638 -0.003247 -0.007274 -0.001655 -0.001237 0.008721 0.002303 0.002892 0.002347 0.012706 0.009568 0.003469 0.000402 -0.002691 0.015001 -0.000079 -0.005158 0.001943 0.007130 0.000344 0.000880 -0.001758 -0.000729 0.001352 0.002296 -0.002973 0.000482 -0.034380 0.0792 -0.2893 0.954 0.7877 -0.5683 -0.2377 0.6109 0.7703 0.1829 -0.0112 -0.0021 0.0133 -1.505 -0.281 1.785 -0.537 -0.1 0.637 -0.502 -0.094 0.596 1 C 13 -0.6791 0.1645 0.7153 0.5811 -0.4748 0.6609 0.4484 0.8646 0.2268 -0.0068 -0.004 0.0108 -3.633 -2.142 5.775 -1.296 -0.764 2.061 -1.212 -0.715 1.926 2 H 1 -0.1959 -0.2256 0.9543 0.9738 0.0694 0.2163 -0.1151 0.9717 0.2061 -0.0078 -0.0071 0.015 -4.179 -3.798 7.977 -1.491 -1.355 2.846 -1.394 -1.267 2.661 3 H 1 0.8005 0.0657 0.5957 -0.3535 0.8543 0.3809 -0.4839 -0.5155 0.7072 -0.007 -0.0061 0.0131 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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)|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) 0 2-A -806.8044628 0.753838 0. 0.750012 3.73E-9 1.99E-6 0.2740072 0.2893905 -806.5150722 -806.514128 -806.577026 3.5730124,0.108625,-3.6816374,-0.6016308,3.436402,2.661103 C01 [X(C11H18B1I1N1)] 1.8574463 0.3478871 -0.0756728 -0.0810491 -0.0075526 0.06541 -0.0543876 -0.142903 -0.1269045 0.0100727 -0.0845501 -0.0530695 0.0412415 0.0271944 0.0008693 -0.026751 -0.2294434 0.138081 0.0414201 0.1086454 -0.0453287 -0.1262351 -0.0491113 -0.0279733 -0.0287119 0.073402 -0.0076418 -0.0605001 -0.0654416 0.0331953 0.1918272 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0.1766871 0.09337 -0.0076349 0.0448204 -0.0184703 -0.0095029 -0.0082782 0.0348038 -0.0458264 0.014122 -0.1669392 -0.0326328 0.0895063 0.0124247 0.0388738 0.0357471 0.0517547 0.0475692 0.0378332 0.0537829 -0.0405204 -0.0430874 -0.0396977 0.0704388 -0.0146204 -0.0278455 0.0219237 -0.0038323 -0.6936648 -0.101444 0.085511 -0.0091049 -0.4600159 -0.0505091 0.0143499 -0.0390103 -0.4171373 0.3397926 0.2542804 -0.1900848 0.1545915 -0.0195936 0.2256101 -0.2033461 0.2144303 0.0979505 -0.0697205 -0.0699004 -0.0397008 -0.0902937 -0.1886896 -0.1191758 -0.0425119 -0.1346581 -0.0607495 0.040513 0.2463382 0.1687276 0.365203 0.3641178 0.4251548 0.156431 0.5554094 0.116025 -0.1292448 0.0066661 -0.0442149 -0.1112282 -0.1603066 -0.051145 -0.0949431 -0.2016778 -0.029394 -0.0818794 -0.1310564 -0.0690208 -0.1316845 0.0839838 -0.3590329 -0.008953 -0.2299254 -0.1190562 -0.0523014 0.004853 -0.0420373 0.1041269 -0.0790431 -0.0572882 -0.0322072 0.0441543 -0.0491008 0.0992234 -0.008221 0.0084695 -0.0067141 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AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:.0198,-3.7664,1.2978;.0486,-4.5634,2.0684;-1.0004,-3.7834,.881;2.3612,-3.4978,.7695;1.0641,-4.0674,.2134;1.1895,-5.1363,-.0215;.8014,-3.5619,-.7307;2.7178,-4.1316,1.5953;3.1792,-3.3957,.0372;2.9419,-1.817,2.4614;3.9834,-1.7715,2.1032;2.6517,-.8407,2.8695;2.8506,-2.5686,3.2546;2.1107,-1.1116,.3174;1.7475,-.1638,.7331;3.1525,-.9989,-.0297;1.4654,-1.3837,-.5251;2.0282,-2.1624,1.3576;.4762,-2.3388,1.8743;-1.6362,-1.2612,-1.7386;-.841,.3727,-.6732;-.0812,1.3302,-1.3455;-1.0422,.4511,.7048;.4873,2.3808,-.6245;.0731,1.2585,-2.4237;-.4786,1.5154,1.4114;-1.6112,-.3157,1.2299;.2885,2.475,.7536;1.0855,3.1301,-1.1475;-.6331,1.5769,2.4906;.731,3.3012,1.3145;.326,-1.9285,3.0094; Gaussian 16 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H18BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8398699999999 AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:.0198,-3.7664,1.2978;.0486,-4.5634,2.0684;-1.0004,-3.7834,.881;2.3612,-3.4978,.7695;1.0641,-4.0674,.2134;1.1895,-5.1363,-.0215;.8014,-3.5619,-.7307;2.7178,-4.1316,1.5953;3.1792,-3.3957,.0372;2.9419,-1.817,2.4614;3.9834,-1.7715,2.1032;2.6517,-.8407,2.8695;2.8506,-2.5686,3.2546;2.1107,-1.1116,.3174;1.7475,-.1638,.7331;3.1525,-.9989,-.0297;1.4654,-1.3837,-.5251;2.0282,-2.1624,1.3576;.4762,-2.3388,1.8743;-1.6362,-1.2612,-1.7386;-.841,.3727,-.6732;-.0812,1.3302,-1.3455;-1.0422,.4511,.7048;.4873,2.3808,-.6245;.0731,1.2585,-2.4237;-.4786,1.5154,1.4114;-1.6112,-.3157,1.2299;.2885,2.475,.7536;1.0855,3.1301,-1.1475;-.6331,1.5769,2.4906;.731,3.3012,1.3145;.326,-1.9285,3.0094; chk=1N_PhI_add1_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 1 1 12 12 1 1 1 1 12 1 1 1 12 1 1 1 14 11 127 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 1 1 1 1 0 1 1 1 0 1 1 1 2 3 5 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1N_PhI_add1_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 797 A 705 A 705 1078 797 61 60 1069.3107341626 32 32 32 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 -0.0285217130 0.000000 1.108940 0.000000 1.102251 1.766010 0.000000 2.415237 2.858512 3.375579 0.000000 1.535236 2.172169 2.188244 1.521934 0.000000 2.232767 2.448988 2.727757 2.164148 1.101635 0.000000 2.183473 3.066707 2.427574 2.165082 1.102630 1.769889 0.000000 2.738732 2.745007 3.802151 1.100316 2.155995 2.441095 3.067051 0.000000 3.421704 3.910263 4.281485 1.102627 2.226163 2.644257 2.504147 1.783827 0.000000 3.700395 4.008594 4.680429 2.454534 3.693786 4.500425 4.220868 2.481497 2.902680 0.000000 4.509794 4.824809 5.511787 2.718477 4.167101 4.862320 4.621817 2.725740 2.748317 1.102301 0.000000 4.237589 4.612699 5.094290 3.399156 4.470668 5.380371 4.877456 3.529587 3.850729 1.097209 1.796364 0.000000 3.643764 3.638361 4.684017 2.697882 3.832346 4.481654 4.590008 2.283426 3.338273 1.096575 1.801211 1.781467 0.000000 3.518730 4.385624 4.139484 2.441520 3.137367 4.142743 2.969303 3.334934 2.537168 2.405243 2.670494 2.622794 3.361183 0.000000 4.035186 4.901608 4.546879 3.390141 3.996862 5.060315 3.818979 4.174648 3.602616 2.673285 3.075877 2.416543 3.654814 1.096800 0.000000 4.385814 5.171290 5.082270 2.740283 3.719711 4.579520 3.547946 3.555700 2.397857 2.630415 2.415884 2.946317 3.652634 1.103859 1.803683 0.000000 3.330221 4.341011 3.716974 2.635855 2.812232 3.796345 2.286414 3.689864 2.702055 3.359607 3.660412 3.636651 4.196303 1.095572 1.775042 1.799947 0.000000 2.571022 3.192041 3.468043 1.496588 2.422295 3.383695 2.797185 2.099878 2.142189 1.473980 2.128723 2.102766 2.107147 1.480885 2.112615 2.131253 2.113669 0.000000 1.605863 2.273663 2.292124 2.473257 2.468212 3.453833 2.896107 2.883861 3.434817 2.587817 3.560155 2.822723 2.756074 2.569343 2.765660 3.547251 2.765447 1.645272 0.000000 4.270670 5.313776 3.691566 5.222300 4.356219 5.094131 3.500195 6.189583 5.558543 6.237647 6.826432 6.308534 6.839071 4.276595 4.331668 5.091318 3.332857 4.881260 4.321583 0.000000 4.664600 5.716009 4.440009 5.226472 4.912186 5.907384 4.264008 6.172453 5.555802 5.378750 5.964990 5.120751 6.140593 3.449219 2.994345 4.271271 2.902836 4.333983 3.946724 2.106400 0.000000 5.742223 6.812198 5.652480 5.809287 5.733718 6.721888 5.008929 6.805382 5.905557 5.791085 6.167296 5.472461 6.705023 3.678606 3.145970 4.196813 3.229597 4.894362 4.913137 3.047578 1.395016 0.000000 4.389490 5.309870 4.238371 5.213564 5.009478 6.060363 4.643709 5.994294 5.750108 4.909497 5.670319 4.472106 5.547441 3.540228 2.856851 4.498666 3.341796 4.084660 3.384776 3.042219 1.394861 2.429031 0.000000 6.457724 7.460951 6.517386 6.325503 6.527892 7.573893 5.951903 7.232772 6.407136 5.759262 6.074934 5.222101 6.717816 3.964749 3.147427 4.345062 3.890737 5.190737 5.340227 4.360552 2.408143 1.395296 2.798211 0.000000 6.253209 7.353507 6.123190 6.168806 6.025045 6.921769 5.160687 7.224909 6.112689 6.446198 6.705601 6.250932 7.389521 4.157299 3.846117 4.506718 3.539001 5.461092 5.619205 3.120855 2.164367 1.091568 3.418132 2.160684 0.000000 5.306496 6.136857 5.350719 5.797224 5.914546 7.005766 5.657316 6.491411 6.275814 4.889466 5.584945 4.180421 5.582090 3.847347 2.869707 4.645763 3.991691 4.451202 3.997532 4.355625 2.404687 2.791531 1.396229 2.413825 3.883098 0.000000 3.817452 4.636954 3.538335 5.110576 4.718666 5.713926 4.494739 5.782297 5.818668 4.949925 5.846554 4.597484 5.392876 3.913961 3.398683 4.974608 3.699526 4.083209 2.977508 3.115489 2.165366 3.417956 1.089694 3.887575 4.320145 2.160671 0.000000 6.270933 7.164218 6.391019 6.322254 6.610340 7.703625 6.237842 7.089240 6.582917 5.327184 5.788561 4.588683 6.185305 4.046571 3.015443 4.569980 4.232036 4.989764 4.946107 4.886179 2.780533 2.419441 2.422658 1.395543 3.409113 1.393555 3.409356 0.000000 7.394454 8.402836 7.500798 7.016491 7.325048 8.343445 6.710972 7.932166 6.955059 6.398792 6.556782 5.861456 7.414175 4.603155 3.850350 4.750897 4.572320 5.930873 6.277835 5.200051 3.397017 2.154098 3.890414 1.092214 2.481290 3.406137 4.979737 2.163037 0.000000 5.513712 6.192487 5.608813 6.138483 6.318587 7.396002 6.232356 6.679636 6.729047 4.929567 5.716195 4.096212 5.468608 4.413593 3.433164 5.226680 4.718463 4.727546 4.116236 5.191058 3.391635 3.883485 2.150298 3.406665 4.975050 1.091993 2.475492 2.161748 4.313032 0.000000 7.103341 7.930063 7.305923 7.012848 7.457798 8.554921 7.161637 7.698825 7.243810 5.692029 6.077221 4.823103 6.535389 4.729700 3.657521 5.114792 5.086377 5.615663 5.673396 5.978279 3.872726 3.408804 3.411550 2.160084 4.310416 2.159081 4.309846 1.092193 2.493251 2.493450 0.000000 2.530127 2.811662 3.119372 3.409076 3.596850 4.496927 4.108820 3.545978 4.373479 2.674981 3.771221 2.571335 2.615947 3.331574 3.211869 4.253143 3.753379 2.383456 1.216351 5.180662 4.496567 5.454376 3.584100 5.639229 6.303958 3.880874 3.085606 4.947834 6.591384 3.671120 5.512366 0.000000 C11H18BIN(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8398699999999 AuxInfo=1/0/N:28,24,26,22,23,21,20;10,14,5,1,4,19,18/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;7.4/rA:32nCHHCCHHHHCHHHCHHHN4BIC3C3C3C3HC3HC3HHHH/rB:s1;s1;;s1s4;s5;s5;s4;s4;;s10;s10;s10;;s14;s14;s14;s4s10s14;s1s18;;s20;s21;s21;s22;s22;s23;s23;s24s26;s24;s26;s28;s19;/rC:-2.3632,-1.6385,-1.1713;-3.2453,-1.9693,-1.7563;-1.5064,-2.2102,-1.5638;-3.3922,-.7501,.825;-2.5942,-1.9418,.3159;-3.1407,-2.8772,.5158;-1.6335,-2.0126,.8524;-4.4187,-.7991,.4321;-3.4486,-.6594,1.9225;-3.7408,1.5613,.0762;-4.1727,1.8442,1.0502;-3.2371,2.4293,-.3673;-4.5348,1.2321,-.6047;-1.6587,.9453,1.1111;-1.1294,1.7653,.6106;-2.0594,1.2886,2.0807;-.9472,.1278,1.2711;-2.7596,.4736,.2401;-2.1672,-.045,-1.2046;1.7252,-1.4438,.0478;1.5574,.6507,-.1001;1.9815,1.4529,.9594;.9763,1.2095,-1.2384;1.8182,2.8362,.877;2.4324,1.006,1.8474;.8315,2.5962,-1.3128;.6192,.5764,-2.0503;1.2444,3.409,-.2588;2.1462,3.4667,1.7064;.3746,3.0351,-2.2023;1.1222,4.4925,-.3222;-2.463,.7076,-2.1132; 0.5148145 0.3463459 0.2375274 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= 793 793 793 793 793 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -807.095071974914 -807.224654804912 -0.129582829998 -807.358999946134 -0.134345141222 -807.359315916137 -0.000315970003 -807.359375507756 -0.000059591619 -807.359389299842 -0.000013792086 -807.359389915944 -0.000000616102 -807.359390043749 -0.000000127806 -807.359390063121 -0.000000019372 -807.359390067812 -0.000000004691 -807.359390068937 -0.000000001125 -807.359390069216 -0.000000000279 -807.359390069346 -0.000000000130 -807.359390069443 -0.000000000098 -807.359390069501 -0.000000000057 -807.359390069523 -0.000000000022 -807.359390070 16 0.7540 6.200143315745e+02 -3.950274171296e+03 1.453618237203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571576370 LenY= 1570940364 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. 0.7540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H H C C H H H H C H H H C H H H N B I C C C C H C H C H H H H 13 1 1 13 13 1 1 1 1 13 1 1 1 13 1 1 1 14 11 127 13 13 13 13 1 13 1 13 1 1 1 1 -0.00840 0.01587 0.00938 0.00337 0.00073 -0.00047 -0.00018 -0.00005 0.00089 0.01435 0.00159 -0.00006 0.00009 0.04840 0.00024 0.00411 0.00048 -0.01066 0.11142 0.00000 0.00482 -0.00190 0.01295 0.00199 0.00020 0.00202 0.00080 -0.00156 -0.00041 -0.00034 0.00018 -0.00429 -9.44806 70.92432 41.93974 3.78684 0.82420 -2.09139 -0.80322 -0.23443 3.98405 16.13218 7.10380 -0.28179 0.38624 54.40990 1.07915 18.35787 2.13303 -3.44541 159.81835 0.00127 5.41919 -2.13880 14.55923 2.23626 0.90754 2.27230 3.58321 -1.75497 -1.82863 -1.51323 0.79052 -19.16015 -3.37130 25.30756 14.96514 1.35124 0.29410 -0.74626 -0.28661 -0.08365 1.42161 5.75636 2.53481 -0.10055 0.13782 19.41481 0.38507 6.55055 0.76112 -1.22941 57.02716 0.00045 1.93370 -0.76318 5.19509 0.79795 0.32383 0.81081 1.27858 -0.62622 -0.65250 -0.53996 0.28208 -6.83682 -3.15153 23.65781 13.98959 1.26315 0.27492 -0.69761 -0.26793 -0.07820 1.32894 5.38112 2.36957 -0.09399 0.12884 18.14919 0.35997 6.12353 0.71150 -1.14926 53.30966 0.00042 1.80765 -0.71343 4.85644 0.74594 0.30272 0.75796 1.19523 -0.58540 -0.60997 -0.50476 0.26369 -6.39114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.004171 -0.002646 -0.007047 -0.002351 -0.002913 -0.001743 -0.004708 0.003173 -0.001266 -0.003991 0.000050 -0.001203 0.005820 -0.011030 -0.006118 -0.002587 -0.004516 0.015008 0.410357 0.003264 0.023193 -0.008374 -0.013719 0.022360 0.000494 0.023375 0.011879 -0.008360 0.000313 -0.000303 -0.000365 0.006347 0.007254 0.006812 0.013373 -0.000515 0.004780 0.002085 0.002930 -0.003159 -0.002153 0.010608 -0.000676 0.005312 -0.002901 -0.005953 0.003716 -0.002273 -0.007085 -0.004654 -0.206188 -0.001082 -0.012760 0.006136 0.007103 -0.015034 -0.000283 -0.012713 -0.006436 0.006574 -0.000715 0.000973 0.000633 -0.009542 -0.011425 -0.004166 -0.006326 0.002866 -0.001868 -0.000342 0.001778 -0.000014 0.003418 -0.006616 0.000626 -0.004109 -0.002919 0.016983 0.002402 0.004860 0.011601 -0.010354 -0.204169 -0.002182 -0.010433 0.002238 0.006616 -0.007326 -0.000211 -0.010662 -0.005442 0.001786 0.000402 -0.000671 -0.000268 0.003195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.008801 0.005983 -0.003307 0.004740 0.002677 0.002167 0.000398 0.003109 0.000945 -0.007513 -0.002270 -0.004763 -0.005859 0.002283 0.004850 -0.000327 -0.002319 0.003024 0.104982 -0.001537 0.013573 0.000008 0.003858 0.003884 0.000565 0.006758 0.007121 0.001231 0.001558 0.002550 0.001222 0.000837 0.000897 0.002729 -0.000627 -0.006935 -0.002157 -0.000939 0.000373 -0.005229 -0.002963 -0.003840 -0.003067 -0.001821 -0.001097 0.006269 0.001450 -0.001225 0.005696 -0.002425 0.115923 0.001986 -0.013796 0.009423 0.013045 -0.016140 0.001373 -0.015356 -0.005644 0.008332 0.000637 -0.000509 0.000605 0.015202 0.004969 0.002106 0.004621 -0.007222 -0.007708 -0.003273 -0.007206 -0.001637 -0.001225 0.008994 0.002158 0.002884 0.002277 0.012388 0.009396 0.003231 0.000308 -0.001380 0.016567 -0.000026 -0.005569 0.001891 0.007819 0.000274 0.000861 -0.001661 -0.000560 0.001351 0.002254 -0.002943 0.000478 -0.034618 0.0939 -0.2783 0.9559 0.7809 -0.575 -0.2441 0.6175 0.7694 0.1633 -0.0128 -0.0026 0.0154 -1.715 -0.348 2.063 -0.612 -0.124 0.736 -0.572 -0.116 0.688 1 C 13 0.7569 -0.2398 -0.6079 0.4792 -0.4288 0.7658 0.4443 0.871 0.2096 -0.0067 -0.0036 0.0104 -3.593 -1.941 5.533 -1.282 -0.692 1.974 -1.198 -0.647 1.846 2 H 1 0.9099 0.2208 -0.3512 0.3863 -0.1419 0.9114 -0.1514 0.9649 0.2144 -0.0076 -0.0073 0.0149 -4.059 -3.901 7.96 -1.448 -1.392 2.84 -1.354 -1.301 2.655 3 H 1 0.7706 0.1284 0.6243 -0.4234 0.8352 0.3509 -0.4763 -0.5348 0.698 -0.0072 -0.006 0.0131 -0.964 -0.799 1.762 -0.344 -0.285 0.629 -0.321 -0.266 0.588 4 C 13 0.098 0.5301 0.8422 0.9649 -0.2579 0.05 0.2438 0.8077 -0.5368 -0.007 -0.0037 0.0107 -0.935 -0.502 1.437 -0.334 -0.179 0.513 -0.312 -0.167 0.479 5 C 13 0.6359 -0.5896 -0.4981 0.7024 0.1747 0.69 0.3197 0.7886 -0.5252 -0.003 -0.0021 0.0051 -1.61 -1.134 2.745 -0.575 -0.405 0.979 -0.537 -0.378 0.916 6 H 1 0.6512 -0.5161 -0.5564 0.7589 0.4401 0.4799 0.0028 0.7348 -0.6783 -0.0053 -0.0042 0.0096 -2.85 -2.263 5.113 -1.017 -0.807 1.824 -0.951 -0.755 1.706 7 H 1 -0.5344 0.7772 -0.3321 0.3359 0.5559 0.7604 0.7756 0.2948 -0.5581 -0.0046 -0.0035 0.0081 -2.453 -1.878 4.331 -0.875 -0.67 1.546 -0.818 -0.627 1.445 8 H 1 0.7879 -0.5578 0.2608 0.4367 0.8048 0.402 -0.4341 -0.2029 0.8777 -0.0029 -0.0023 0.0052 -1.556 -1.201 2.757 -0.555 -0.429 0.984 -0.519 -0.401 0.92 9 H 1 0.1542 -0.3397 0.9278 0.9194 0.3931 -0.0089 -0.3617 0.8544 0.3729 -0.0105 -0.0072 0.0177 -1.415 -0.962 2.377 -0.505 -0.343 0.848 -0.472 -0.321 0.793 10 C 13 0.7983 0.3505 0.4898 0.0082 0.8068 -0.5907 -0.6023 0.4756 0.6412 -0.0028 -0.0023 0.0051 -1.509 -1.216 2.725 -0.539 -0.434 0.972 -0.503 -0.406 0.909 11 H 1 0.2829 -0.1341 0.9497 0.8439 0.5054 -0.18 -0.4559 0.8524 0.2562 -0.0051 -0.0037 0.0087 -2.699 -1.957 4.656 -0.963 -0.698 1.661 -0.9 -0.653 1.553 12 H 1 0.359 0.8357 -0.4156 0.3294 0.3032 0.8942 0.8733 -0.4579 -0.1665 -0.0066 -0.0026 0.0091 -3.495 -1.361 4.856 -1.247 -0.486 1.733 -1.166 -0.454 1.62 13 H 1 0.9198 0.2512 -0.3015 -0.3443 0.8854 -0.3124 0.1885 0.3912 0.9008 -0.0125 -0.0112 0.0237 -1.672 -1.505 3.177 -0.597 -0.537 1.134 -0.558 -0.502 1.06 14 C 13 0.7511 -0.5531 0.3604 -0.6197 -0.4025 0.6738 0.2276 0.7294 0.6451 -0.009 -0.0045 0.0135 -4.799 -2.425 7.224 -1.712 -0.865 2.578 -1.601 -0.809 2.41 15 H 1 -0.1693 0.9114 -0.3751 0.9755 0.2093 0.0682 -0.1407 0.3544 0.9245 -0.0035 -0.0027 0.0063 -1.89 -1.464 3.353 -0.674 -0.522 1.197 -0.63 -0.488 1.119 16 H 1 0.6203 0.7628 -0.1825 0.7227 -0.6463 -0.2452 0.305 -0.0202 0.9521 -0.009 -0.0044 0.0134 -4.826 -2.334 7.16 -1.722 -0.833 2.555 -1.61 -0.779 2.388 17 H 1 0.0703 0.1857 0.9801 -0.1681 0.9707 -0.1719 0.9833 0.1527 -0.0995 -0.0108 -0.0049 0.0157 -0.416 -0.19 0.606 -0.148 -0.068 0.216 -0.139 -0.063 0.202 18 N 14 -0.2367 0.5619 0.7926 -0.0278 0.8116 -0.5836 0.9712 0.1601 0.1765 -0.227 -0.2217 0.4487 -38.873 -37.957 76.83 -13.871 -13.544 27.415 -12.967 -12.661 25.628 19 B 11 -0.3536 -0.277 0.8935 0.1576 0.9239 0.3488 0.922 -0.2641 0.283 -0.003 -0.0014 0.0043 -0.318 -0.146 0.464 -0.114 -0.052 0.165 -0.106 -0.049 0.155 20 I 127 -0.1855 0.9171 0.3529 0.4058 -0.2556 0.8775 0.8949 0.306 -0.3247 -0.0176 -0.0152 0.0328 -2.368 -2.038 4.407 -0.845 -0.727 1.572 -0.79 -0.68 1.47 21 C 13 0.8605 0.0475 -0.5072 -0.3053 0.8451 -0.4389 0.4078 0.5325 0.7417 -0.0139 0.0052 0.0088 -1.869 0.691 1.178 -0.667 0.247 0.42 -0.623 0.231 0.393 22 C 13 0.8987 -0.0014 -0.4386 -0.2547 0.8123 -0.5246 0.357 0.5832 0.7297 -0.0201 8.0E-4 0.0192 -2.696 0.113 2.583 -0.962 0.04 0.922 -0.899 0.038 0.862 23 C 13 -0.3016 0.7848 -0.5413 0.2706 0.6149 0.7407 0.9142 0.0769 -0.3978 -0.0167 -0.013 0.0297 -2.243 -1.744 3.987 -0.8 -0.622 1.423 -0.748 -0.582 1.33 24 C 13 -0.4648 -0.3774 0.801 -0.5442 0.8354 0.0779 0.6985 0.3997 0.5936 -0.0014 -6.0E-4 0.002 -0.754 -0.305 1.059 -0.269 -0.109 0.378 -0.252 -0.102 0.353 25 H 1 0.3831 -0.2741 0.8821 -0.0432 0.9486 0.3135 0.9227 0.1582 -0.3516 -0.0168 -0.0136 0.0304 -2.256 -1.821 4.077 -0.805 -0.65 1.455 -0.753 -0.607 1.36 26 C 13 -0.3851 0.82 -0.4235 0.0796 0.4867 0.87 0.9194 0.3013 -0.2527 -0.0095 -0.0063 0.0158 -5.064 -3.346 8.411 -1.807 -1.194 3.001 -1.689 -1.116 2.806 27 H 1 0.8725 -0.0211 -0.4881 -0.3379 0.6954 -0.6342 0.3528 0.7183 0.5997 -0.0131 0.0047 0.0083 -1.751 0.637 1.115 -0.625 0.227 0.398 -0.584 0.212 0.372 28 C 13 -0.3021 0.8028 -0.5141 0.8151 -0.0622 -0.576 0.4944 0.593 0.6355 -0.0027 -3.0E-4 0.003 -1.464 -0.137 1.601 -0.522 -0.049 0.571 -0.488 -0.046 0.534 29 H 1 -0.4327 0.6582 0.616 0.7771 -0.074 0.625 0.457 0.7492 -0.4795 -0.0035 -0.001 0.0044 -1.845 -0.51 2.354 -0.658 -0.182 0.84 -0.615 -0.17 0.785 30 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17.2777 8.3952 -39.3611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-807.3593901 S2=0.753951 S2-1=0. S2A=0.750012 RMSD=3.752e-09 Dipole=1.8244163,0.3471813,-0.0250346 Quadrupole=3.3357138,0.386488,-3.7222018,-0.6632599,3.0549221,2.3915977 PG=C01 [X(C11H18B1I1N1)] 0 0.0198357047 -3.7664470336 1.2978200111 0 0.0485554119 -4.5634036041 2.0683940833 0 -1.000410551 -3.783359096 0.8809631516 0 2.3612181129 -3.4977556595 0.7695183295 0 1.0640802899 -4.0673669018 0.2134077627 0 1.1895016183 -5.1363398467 -0.0214689614 0 0.8014450957 -3.5618727605 -0.7306741703 0 2.7177731343 -4.1315767057 1.5952508505 0 3.1791631921 -3.3956788149 0.0371711021 0 2.9419160113 -1.8169844035 2.4614216215 0 3.9834055311 -1.7715362652 2.1032311015 0 2.6517498965 -0.8406843745 2.8694762326 0 2.850577503 -2.5686156204 3.2546330539 0 2.1107437554 -1.1115679796 0.3174215841 0 1.7475342653 -0.1638203114 0.7331408098 0 3.1525448393 -0.9989009161 -0.0296543969 0 1.4654469913 -1.3836800185 -0.5250891988 0 2.0282444495 -2.1624279607 1.3575698849 0 0.4761962387 -2.3387740654 1.8742593399 0 -1.636230509 -1.2611634967 -1.7385632551 0 -0.8409889383 0.3727014414 -0.6732005176 0 -0.0811981018 1.330190326 -1.3455118291 0 -1.042199851 0.4511444781 0.704840884 0 0.487309393 2.3807856549 -0.6244706667 0 0.0730740453 1.258468697 -2.4237398975 0 -0.4785671362 1.5153704773 1.41138012 0 -1.6112219461 -0.3156535143 1.2298805735 0 0.2884780042 2.4750490298 0.753615439 0 1.0855146154 3.1301133518 -1.1475299241 0 -0.6331369529 1.5769476702 2.490622887 0 0.7310256752 3.3011820536 1.3144560396 0 0.3260449521 -1.9284669313 3.0094301656