Gaussian 16 GINC-C2-12 MAHIKAL TCp-full ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 48 48 221 (5D, 7F) def2SVP 57 57 C1[X(C10H10Fe)] C1[X(C10H10Fe)] RTPSSTPSS def2SVP FOpt #p tpsstpss/def2svp scf=(maxcycle=128,xqc) opt scrf(smd,solvent=acetonitrile) empiricaldispersion=gd3 175.952 0 1 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/mahikal/g16/TCp-full/Gau-8073.inp" -scrdir="/cluster/work/users/mahikal/g16/TCp-full/" LindaWorkers=c2-12-ib NProcShared=20 mem=78GB chk=/cluster/work/users/mahikal/chkfile/TCp-full.chk #p tpsstpss/def2svp scf=(maxcycle=128,xqc) opt scrf(smd,solvent=aceton 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=2,25=1,30=1,70=32201,71=1,72=2,74=2523,124=31/1,2,3 4//1 5/5=2,7=128,8=3,13=1,38=5,53=2/2,8 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=1,70=32205,71=1,72=2,74=2523,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=128,8=3,13=1,38=5,53=2/2,8 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 TCp-full 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 56 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 55.9349393 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 -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 /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 2 3 15 21 4 12 21 5 14 21 5 11 21 13 21 7 8 17 21 9 16 21 10 18 21 10 20 21 19 21 1.4329 1.4329 1.0899 2.0371 1.4329 1.0899 2.037 1.4329 1.0899 2.0371 1.4329 1.0899 2.0371 1.0899 2.0371 1.4329 1.4329 1.0899 2.0372 1.4329 1.0899 2.037 1.4329 1.0899 2.0371 1.4329 1.0899 2.0371 1.0899 2.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 15 1 1 4 12 1 1 5 14 2 2 5 11 3 3 4 13 7 7 8 17 6 6 9 16 6 6 10 18 7 7 10 20 8 8 9 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 15 15 21 4 12 12 21 5 14 14 21 5 11 11 21 4 13 13 21 8 17 17 21 9 16 16 21 10 18 18 21 10 20 20 21 9 19 19 21 4 5 6 7 8 10 3 5 6 8 9 10 4 6 7 8 9 7 8 9 10 6 7 9 10 9 10 8 10 9 107.9971 125.9902 125.998 125.6777 108.0036 125.9909 125.9909 125.6731 108.0005 125.9941 125.991 125.6857 107.9972 125.9933 125.9946 125.6739 108.0015 125.9907 125.9932 125.6808 107.9971 125.9934 125.9947 125.6765 108.0036 125.9906 125.9913 125.6738 108.0016 125.9927 125.9912 125.6814 107.9971 125.9901 125.998 125.6755 108.0006 125.9905 125.9944 125.6834 69.371 69.3705 110.6369 138.8266 110.63 138.8102 69.3713 69.3708 138.8252 110.6315 138.8055 110.6225 69.37 110.6331 110.6349 138.8165 138.8224 138.8083 138.8201 110.6211 110.627 138.8147 110.6272 110.6288 138.8189 69.3709 69.3699 69.3705 69.3713 69.3707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 1 2 3 4 5 1 2 3 4 5 21 21 21 21 21 21 21 21 21 21 9 7 10 6 8 9 7 10 6 8 4 3 2 1 1 4 3 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0062 179.9938 180.0079 180.0005 180.0076 180.0099 180.0022 180.004 180.0029 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 15 15 2 2 15 15 15 15 15 15 15 15 1 1 12 12 12 12 12 12 12 12 1 1 14 14 14 14 14 14 14 14 2 2 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 8 17 17 7 7 17 17 17 17 17 17 17 17 6 6 16 16 16 16 16 16 16 16 6 6 18 18 18 18 18 18 18 18 7 7 20 20 20 20 20 20 20 20 19 19 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 21 21 21 21 21 21 7 7 7 7 8 8 8 8 21 21 21 21 21 21 9 9 9 9 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 21 4 12 4 12 5 14 5 14 4 5 6 7 8 10 5 11 5 11 3 5 6 8 9 10 4 13 4 13 2 4 6 7 8 9 3 13 3 13 1 3 7 8 9 10 1 2 6 7 9 10 9 16 9 16 10 18 10 18 1 2 3 5 9 10 10 20 10 20 1 3 4 5 8 10 9 19 9 19 1 2 3 4 7 9 8 19 8 19 2 3 4 5 6 8 1 2 4 5 6 7 -0.007 178.6678 -178.6757 -0.0009 0.0034 -178.6782 178.672 -0.0096 157.9211 -157.9317 -22.0828 -59.8062 22.0653 59.7918 0.0079 178.669 -178.6669 -0.0058 -157.9269 157.9266 -59.7911 -22.0751 59.7938 22.0709 0.0015 -178.6754 178.6831 0.0062 157.9284 -157.9238 22.0675 -22.0815 59.7932 -59.8072 -0.0058 178.6711 -178.6669 0.0099 -157.9248 157.9271 59.7864 -59.793 22.0676 -22.0791 157.924 -157.9275 59.781 22.0608 -22.0873 -59.8072 -0.0077 178.6676 -178.6714 0.004 0.0057 -178.6717 178.6693 -0.0081 -22.083 -59.809 22.0668 59.7936 157.9246 -157.927 0.0068 178.6735 -178.6685 -0.0018 -59.7964 -22.0751 59.797 22.0721 -157.9262 157.9271 -0.0015 -178.6809 178.676 -0.0035 22.0642 -22.0847 59.7874 -59.8066 157.927 -157.9245 -0.0033 178.6761 -178.6699 0.0095 59.795 -59.7852 22.0748 -22.071 -157.9212 157.9319 59.7801 22.0611 -22.0853 -59.8009 157.9234 -157.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 236 A 221 A 401 236 920.6902669977 21 1.00e+00 60 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02945 0.03103 0.03103 0.03104 0.03254 0.03707 0.03712 0.03714 0.03718 0.03719 0.03719 0.03880 0.03952 0.03997 0.04058 0.04062 0.04379 0.04395 0.04396 0.04417 0.04428 0.04506 0.04793 0.05030 0.07664 0.09391 0.09413 0.10460 0.11098 0.12438 0.12769 0.12777 0.13199 0.17165 0.17544 0.18715 0.18745 0.26905 0.26930 0.29343 0.30184 0.30206 0.30234 0.32762 0.32775 0.33898 0.34560 0.34713 0.34785 0.34820 0.34821 0.34822 0.34824 0.34825 0.34994 0.35622 0.39049 -8.26592219e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.71789 2.71786 2.06480 3.85059 2.71787 2.06480 3.85054 2.71784 2.06482 3.85070 2.71784 2.06482 3.85047 2.06484 3.85061 2.71787 2.71784 2.06482 3.85049 2.71789 2.06480 3.85054 2.71784 2.06484 3.85062 2.71786 2.06480 3.85057 2.06482 3.85069 1.88494 2.19895 2.19912 2.19896 1.88495 2.19894 2.19911 2.19893 1.88497 2.19901 2.19903 2.19898 1.88496 2.19891 2.19913 2.19885 1.88496 2.19908 2.19896 2.19889 1.88496 2.19891 2.19913 2.19888 1.88495 2.19911 2.19894 2.19894 1.88496 2.19895 2.19909 2.19890 1.88494 2.19894 2.19912 2.19894 1.88497 2.19902 2.19901 2.19896 1.21554 1.21551 1.92615 2.42036 1.92606 2.42012 1.21550 1.21552 2.42034 1.92612 2.42006 1.92601 1.21551 1.92609 1.92617 2.42018 2.42034 2.42008 2.42030 1.92595 1.92608 2.42015 1.92603 1.92609 2.42030 1.21554 1.21551 1.21552 1.21551 1.21552 3.14149 3.14167 3.14151 3.14169 3.14158 3.14172 3.14174 3.14167 3.14169 3.14168 0.00008 3.12202 -3.12195 -0.00001 -0.00006 -3.12200 3.12197 0.00002 2.75556 -2.75576 -0.38613 -1.04466 0.38574 1.04431 -0.00006 3.12187 -3.12200 -0.00006 -2.75557 2.75577 -1.04438 -0.38590 1.04450 0.38594 0.00002 -3.12187 3.12196 0.00007 2.75565 -2.75565 0.38580 -0.38610 1.04439 -1.04467 0.00003 3.12192 -3.12191 -0.00001 -2.75554 2.75580 1.04443 -1.04434 0.38593 -0.38591 2.75573 -2.75558 1.04440 0.38585 -0.38603 -1.04450 0.00006 3.12201 -3.12190 0.00005 -0.00003 -3.12193 3.12193 0.00003 -0.38619 -1.04474 0.38568 1.04426 2.75553 -2.75580 -0.00008 3.12194 -3.12203 -0.00001 -1.04461 -0.38609 1.04435 0.38576 -2.75576 2.75558 -0.00002 -3.12194 3.12188 -0.00004 0.38569 -0.38619 1.04422 -1.04474 2.75557 -2.75573 0.00006 3.12198 -3.12195 -0.00003 1.04447 -1.04433 0.38594 -0.38591 -2.75555 2.75577 1.04433 0.38579 -0.38608 -1.04455 2.75565 -2.75565 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00008 -0.00016 -0.00007 -0.00008 -0.00015 -0.00037 -0.00019 -0.00014 0.00004 0.00025 0.00013 0.00002 -0.00010 0.00001 -0.00008 0.00004 0.00006 0.00001 0.00004 0.00035 0.00021 0.00017 0.00003 0.00002 -0.00003 -0.00012 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 0.00009 0.00007 0.00009 0.00008 0.00015 0.00017 0.00008 0.00009 -0.00020 -0.00017 -0.00006 -0.00004 -0.00008 -0.00020 -0.00014 -0.00014 -0.00014 -0.00013 -0.00001 0.00004 0.00007 0.00007 0.00007 0.00004 0.00000 0.00006 -0.00003 -0.00000 -0.00000 0.00003 -0.00016 0.00003 -0.00005 -0.00011 0.00005 -0.00003 0.00030 -0.00005 -0.00002 -0.00000 0.00005 -0.00003 0.00030 -0.00000 0.00003 -0.00016 0.00003 -0.00005 -0.00002 0.00006 -0.00003 -0.00000 -0.00005 -0.00011 0.00003 0.00009 -0.00013 0.00002 0.00000 -0.00000 0.00001 -0.00006 -0.00005 0.00001 0.00005 -0.00005 -0.00001 0.00001 -0.00000 0.00007 0.00003 -0.00010 0.00008 0.00003 -0.00001 0.00001 -0.00000 0.00006 0.00000 0.00001 -0.00000 -0.00006 0.00003 0.00008 -0.00010 0.00003 0.00003 0.00009 -0.00013 0.00002 -0.00005 0.00005 0.00000 -0.00005 -0.00005 0.00000 0.00005 -0.00002 -0.00000 -0.00003 0.00008 0.00004 0.00001 -0.00004 -0.00001 -0.00008 -0.00000 -0.00000 -0.00008 -0.00003 -0.00003 0.00002 0.00002 0.00006 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00005 -0.00000 0.00004 0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00017 -0.00021 -0.00003 0.00020 0.00018 0.00006 0.00004 0.00014 0.00013 0.00014 0.00008 0.00013 0.00018 0.00038 0.00014 0.00019 -0.00004 0.00002 0.00002 0.00011 0.00002 -0.00003 0.00002 0.00003 -0.00009 0.00005 -0.00007 -0.00004 -0.00007 -0.00007 -0.00004 -0.00007 0.00003 -0.00025 -0.00013 -0.00002 0.00010 -0.00001 -0.00004 0.00009 -0.00008 -0.00001 -0.00004 -0.00009 -0.00008 -0.00016 -0.00007 -0.00008 -0.00015 -0.00037 -0.00019 -0.00014 0.00004 0.00025 0.00013 0.00002 -0.00010 0.00001 -0.00008 0.00004 0.00006 0.00001 0.00004 0.00035 0.00021 0.00017 0.00003 0.00002 -0.00003 -0.00012 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 0.00009 0.00007 0.00009 0.00008 0.00015 0.00017 0.00008 0.00009 -0.00020 -0.00017 -0.00006 -0.00004 -0.00008 -0.00020 -0.00014 -0.00014 -0.00014 -0.00013 -0.00001 0.00004 0.00007 0.00007 0.00007 0.00004 2.71789 2.71792 2.06477 3.85059 2.71786 2.06483 3.85038 2.71787 2.06477 3.85059 2.71789 2.06479 3.85077 2.06478 3.85059 2.71786 2.71789 2.06479 3.85079 2.71789 2.06483 3.85038 2.71787 2.06478 3.85060 2.71792 2.06477 3.85057 2.06477 3.85058 1.88497 2.19904 2.19899 2.19898 1.88495 2.19893 2.19912 2.19887 1.88492 2.19901 2.19907 2.19893 1.88495 2.19892 2.19912 2.19892 1.88498 2.19898 2.19904 2.19893 1.88495 2.19892 2.19912 2.19894 1.88495 2.19912 2.19894 2.19888 1.88498 2.19903 2.19899 2.19893 1.88497 2.19904 2.19899 2.19896 1.88492 2.19907 2.19901 2.19891 1.21549 1.21552 1.92620 2.42034 1.92606 2.42010 1.21559 1.21556 2.42035 1.92608 2.42005 1.92593 1.21551 1.92609 1.92608 2.42015 2.42031 2.42009 2.42031 1.92601 1.92608 2.42016 1.92599 1.92609 2.42029 1.21549 1.21551 1.21556 1.21559 1.21552 3.14150 3.14167 3.14151 3.14169 3.14157 3.14172 3.14174 3.14167 3.14169 3.14168 -0.00028 3.12185 -3.12217 -0.00004 0.00014 -3.12183 3.12203 0.00006 2.75570 -2.75563 -0.38599 -1.04459 0.38587 1.04449 0.00031 3.12202 -3.12181 -0.00010 -2.75555 2.75579 -1.04428 -0.38588 1.04447 0.38596 0.00005 -3.12196 3.12202 0.00000 2.75561 -2.75572 0.38573 -0.38614 1.04432 -1.04465 -0.00023 3.12179 -3.12193 0.00009 -2.75554 2.75576 1.04452 -1.04442 0.38592 -0.38595 2.75564 -2.75565 1.04424 0.38577 -0.38611 -1.04464 -0.00031 3.12182 -3.12204 0.00009 0.00023 -3.12180 3.12195 -0.00007 -0.38618 -1.04482 0.38572 1.04433 2.75554 -2.75576 0.00028 3.12215 -3.12186 0.00002 -1.04459 -0.38612 1.04423 0.38573 -2.75578 2.75555 -0.00005 -3.12200 3.12197 0.00002 0.38578 -0.38611 1.04437 -1.04456 2.75565 -2.75565 -0.00014 3.12181 -3.12201 -0.00007 1.04439 -1.04452 0.38580 -0.38605 -2.75570 2.75563 1.04431 0.38583 -0.38601 -1.04448 2.75572 -2.75561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000464 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.132993e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 2 3 15 21 4 12 21 5 14 21 5 11 21 13 21 7 8 17 21 9 16 21 10 18 21 10 20 21 19 21 1.4382 1.4382 1.0926 2.0376 1.4382 1.0926 2.0376 1.4382 1.0927 2.0377 1.4382 1.0927 2.0376 1.0927 2.0377 1.4382 1.4382 1.0927 2.0376 1.4382 1.0926 2.0376 1.4382 1.0927 2.0377 1.4382 1.0926 2.0376 1.0927 2.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 15 1 1 4 12 1 1 5 14 2 2 5 11 3 3 4 13 7 7 8 17 6 6 9 16 6 6 10 18 7 7 10 20 8 8 9 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 15 15 21 4 12 12 21 5 14 14 21 5 11 11 21 4 13 13 21 8 17 17 21 9 16 16 21 10 18 18 21 10 20 20 21 9 19 19 21 4 5 6 7 8 10 3 5 6 8 9 10 4 6 7 8 9 7 8 9 10 6 7 9 10 9 10 8 10 9 107.9991 125.9904 126.0001 125.9912 107.9997 125.9899 125.9999 125.9895 108.0007 125.9937 125.995 125.9922 108.0004 125.9885 126.0006 125.9851 108.0001 125.9983 125.991 125.9872 108.0004 125.9885 126.0007 125.9867 107.9997 125.9996 125.9901 125.9901 108.0001 125.9908 125.9985 125.9876 107.9991 125.9902 126.0003 125.99 108.0007 125.9948 125.9939 125.9909 69.6455 69.6439 110.3602 138.6765 110.3552 138.6629 69.6433 69.6442 138.6751 110.3583 138.6592 110.352 69.6435 110.357 110.3613 138.6661 138.6753 138.6601 138.6728 110.3489 110.356 138.6641 110.3534 110.357 138.6731 69.6454 69.6435 69.644 69.6434 69.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 2 3 4 5 1 2 3 4 21 21 21 21 21 21 21 21 21 9 7 10 6 8 9 7 10 6 4 3 2 1 1 4 3 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0046 179.9953 180.0056 179.9991 180.0074 180.0087 180.0044 180.0054 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 15 15 2 2 15 15 15 15 15 15 15 15 1 1 12 12 12 12 12 12 12 12 1 1 14 14 14 14 14 14 14 14 2 2 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 8 17 17 7 7 17 17 17 17 17 17 17 17 6 6 16 16 16 16 16 16 16 16 6 6 18 18 18 18 18 18 18 18 7 7 20 20 20 20 20 20 20 20 19 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 21 21 21 21 21 21 7 7 7 7 8 8 8 8 21 21 21 21 21 21 9 9 9 9 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 4 12 4 12 5 14 5 14 4 5 6 7 8 10 5 11 5 11 3 5 6 8 9 10 4 13 4 13 2 4 6 7 8 9 3 13 3 13 1 3 7 8 9 10 1 2 6 7 9 10 9 16 9 16 10 18 10 18 1 2 3 5 9 10 10 20 10 20 1 3 4 5 8 10 9 19 9 19 1 2 3 4 7 9 8 19 8 19 2 3 4 5 6 8 1 2 4 5 6 0.0044 178.8784 -178.8748 -0.0008 -0.0035 -178.8777 178.8756 0.0014 157.8818 -157.8937 -22.1237 -59.8548 22.1015 59.8343 -0.0037 178.8702 -178.8775 -0.0037 -157.8826 157.8938 -59.8387 -22.1103 59.8455 22.1129 0.0012 -178.8701 178.8754 0.004 157.8869 -157.8873 22.1046 -22.1218 59.8389 -59.8554 0.0015 178.8729 -178.8721 -0.0007 -157.8805 157.8957 59.8416 -59.8364 22.112 -22.111 157.8917 -157.883 59.8399 22.1073 -22.1178 -59.8453 0.0037 178.878 -178.8716 0.0028 -0.0015 -178.8733 178.8736 0.0018 -22.127 -59.8591 22.0977 59.8318 157.8804 -157.8956 -0.0044 178.8737 -178.8789 -0.0008 -59.8518 -22.1216 59.8371 22.1023 -157.8936 157.8828 -0.0013 -178.8742 178.8705 -0.0025 22.0986 -22.127 59.8294 -59.8591 157.8827 -157.8919 0.0035 178.8765 -178.8745 -0.0016 59.8438 -59.8354 22.1129 -22.1109 -157.8817 157.8939 59.8355 22.1041 -22.1209 -59.8481 157.8872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0187767748 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432897 0.000000 1.432924 2.318456 0.000000 2.318525 1.432892 2.318500 0.000000 2.318495 2.318443 1.432884 1.432911 0.000000 3.350363 3.813953 3.350292 4.074285 3.813929 0.000000 3.813923 4.073987 3.350201 3.813733 3.350048 1.432894 0.000000 3.350188 3.350133 3.813909 3.813984 4.074212 1.432912 2.318444 0.000000 4.074172 3.813640 3.813955 3.350018 3.350148 2.318527 1.432897 2.318495 0.000000 3.813802 3.349933 4.074187 3.350142 3.813921 2.318500 2.318455 1.432884 1.432923 0.000000 3.371814 2.253146 3.371796 1.089900 2.253176 4.792339 4.367514 4.367837 3.575382 3.575584 0.000000 2.253161 1.089939 3.371787 2.253156 3.371774 4.367827 4.792089 3.575574 4.367440 3.575298 2.713926 0.000000 3.371806 3.371767 2.253134 2.253184 1.089925 4.367819 3.575578 4.792406 3.575755 4.367942 2.713993 4.391260 0.000000 2.253200 3.371780 1.089921 3.371807 2.253133 3.575940 3.575937 4.367928 4.368060 4.792485 4.391262 4.391276 2.713883 0.000000 1.089895 2.253116 2.253216 3.371797 3.371802 3.575937 4.367919 3.575664 4.792344 4.367658 4.391237 2.713881 4.391279 2.714065 0.000000 4.367842 4.792128 3.575684 4.367567 3.575463 2.253155 1.089939 3.371774 2.253164 3.371788 4.933624 5.630912 3.524902 3.525416 4.934176 0.000000 3.575939 4.367943 3.575788 4.792452 4.367799 1.089901 2.253149 2.253178 3.371816 3.371798 5.631171 4.934150 4.933929 3.525383 3.525565 2.713925 0.000000 3.575741 3.575783 4.367846 4.368013 4.792434 2.253179 3.371766 1.089924 3.371808 2.253138 4.934185 3.525221 5.631273 4.934107 3.525142 4.391256 2.713988 0.000000 4.367707 3.575472 4.792389 3.575761 4.367950 3.371805 3.371781 2.253128 2.253203 1.089921 3.525220 3.524733 4.934296 5.631320 4.933785 4.391279 4.391261 2.713883 0.000000 4.792254 4.367462 4.367806 3.575413 3.575594 3.371796 2.253113 3.371800 1.089894 2.253215 3.524723 4.933548 3.525204 4.934201 5.631086 2.713884 4.391238 4.391280 2.714069 0.000000 2.037092 2.036989 2.037100 2.037133 2.037103 2.037151 2.036997 2.037109 2.037080 2.037087 2.815562 2.815448 2.815631 2.815679 2.815561 2.815465 2.815609 2.815643 2.815641 2.815524 0.000000 C10H10Fe 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 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1783551 1.0942273 1.0942219 -255.21588 -29.62966 -25.52429 -25.51015 -25.51014 -10.00534 -10.00528 -10.00510 -10.00510 -10.00509 -10.00508 -10.00487 -10.00486 -10.00482 -10.00482 -3.26942 -2.09305 -2.05294 -2.05293 -0.81986 -0.80238 -0.64638 -0.64637 -0.64566 -0.64565 -0.49189 -0.49188 -0.48491 -0.48353 -0.48353 -0.47105 -0.37374 -0.36701 -0.36699 -0.35436 -0.35435 -0.33542 -0.33542 -0.33446 -0.33446 -0.32328 -0.24343 -0.24342 -0.22613 -0.22611 -0.16864 -0.15665 -0.15665 -0.03962 -0.03960 0.02802 0.03311 0.03311 0.04418 0.04419 0.08642 0.09885 0.09885 0.12153 0.12153 0.13869 0.14014 0.14015 0.14522 0.14523 0.20819 0.20820 0.20863 0.20865 0.27663 0.27669 0.28154 0.28232 0.28232 0.29443 0.33033 0.33034 0.39182 0.40387 0.41801 0.41802 0.43363 0.45723 0.45725 0.45768 0.45769 0.47620 0.48578 0.48579 0.51235 0.53982 0.54509 0.54510 0.59168 0.59169 0.61208 0.61209 0.66006 0.66008 0.66094 0.66095 0.67209 0.67209 0.67613 0.69531 0.69531 0.69880 0.69882 0.71985 0.71986 0.75982 0.77274 0.77691 0.77695 0.79989 0.79992 0.80338 0.83062 0.83069 0.83884 0.84872 1.04340 1.04341 1.04766 1.04768 1.11430 1.11435 1.12695 1.17350 1.17357 1.22366 1.22372 1.26896 1.26900 1.33331 1.33333 1.50539 1.50545 1.51945 1.53894 1.53896 1.55721 1.59551 1.59551 1.63802 1.63805 1.64738 1.68666 1.69881 1.69885 1.72958 1.72962 1.78965 1.78971 1.80699 1.80956 1.80961 1.81544 1.81547 1.83349 1.83351 1.84676 1.84678 1.85726 1.96494 1.96499 1.98778 1.98779 1.99880 1.99881 2.02312 2.02314 2.04106 2.10602 2.13893 2.14199 2.14207 2.17374 2.17375 2.20953 2.20956 2.21532 2.21534 2.27704 2.27710 2.32022 2.42584 2.42586 2.43176 2.43345 2.45496 2.45497 2.47193 2.47194 2.59268 2.59269 2.61880 2.61881 2.67209 2.69213 2.70379 2.70380 2.71672 2.71673 2.78366 2.78369 2.80931 2.80934 3.11780 3.12101 3.38759 3.38760 3.40362 3.40362 4.08126 4.11490 4.11490 4.17820 4.17822 4.18016 4.18018 1-A. -0.0000 -0.0003 0.0002 0.0004 -80.0061 -66.1831 -66.1825 -0.0001 0.0001 0.0022 -9.2156 4.6075 4.6081 -0.0001 0.0001 0.0022 -0.0001 -0.0003 0.0002 -0.0000 0.0030 -0.0018 -0.0000 -0.0001 0.0001 -0.0000 -1132.1700 -373.6595 -373.6538 0.0008 0.0079 -0.0022 0.0047 0.0022 0.0021 -228.3776 -228.3754 -124.5514 0.0019 -0.0040 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438245 0.000000 1.438232 2.327104 0.000000 2.327114 1.438232 2.327091 0.000000 2.327110 2.327104 1.438221 1.438220 0.000000 3.345569 3.813074 3.345552 4.075174 3.812973 0.000000 3.813143 4.075237 3.345663 3.812879 3.345466 1.438233 0.000000 3.345524 3.345565 3.813104 3.813075 4.075317 1.438220 2.327104 0.000000 4.075281 3.812915 3.813197 3.345326 3.345551 2.327115 1.438245 2.327110 0.000000 3.813042 3.345465 4.075398 3.345517 3.813182 2.327092 2.327104 1.438221 1.438231 0.000000 3.383070 2.260377 3.383095 1.092658 2.260485 4.799314 4.372300 4.372529 3.575116 3.575346 0.000000 2.260393 1.092647 3.383056 2.260480 3.383093 4.372611 4.799439 3.575493 4.372403 3.575346 2.722542 0.000000 3.383109 3.383075 2.260468 2.260396 1.092664 4.372444 3.575327 4.799503 3.575468 4.372707 2.722591 4.405202 0.000000 2.260427 3.383083 1.092657 3.383072 2.260430 3.575527 3.575719 4.372642 4.372847 4.799666 4.405222 4.405161 2.722617 0.000000 1.092647 2.260399 2.260482 3.383067 3.383100 3.575600 4.372776 3.575435 4.799530 4.372523 4.405139 2.722424 4.405250 2.722626 0.000000 4.372744 4.799462 3.575650 4.372350 3.575343 2.260478 1.092647 3.383092 2.260396 3.383057 4.943104 5.643549 3.527453 3.528074 4.943792 0.000000 3.575518 4.372658 3.575373 4.799378 4.372392 1.092658 2.260378 2.260486 3.383070 3.383096 5.643420 4.943593 4.943182 3.527585 3.527929 2.722539 0.000000 3.575375 3.575532 4.372538 4.372670 4.799519 2.260394 3.383074 1.092664 3.383110 2.260471 4.943519 3.527799 5.643601 4.943379 3.527512 4.405200 2.722588 0.000000 4.372534 3.575373 4.799612 3.575514 4.372770 3.383071 3.383083 2.260429 2.260429 1.092657 3.527660 3.527524 4.943677 5.643757 4.943315 4.405163 4.405221 2.722617 0.000000 4.799481 4.372406 4.372721 3.575219 3.575483 3.383066 2.260397 3.383101 1.092647 2.260483 3.527288 4.943249 3.527713 4.943740 5.643611 2.722426 4.405138 4.405252 2.722630 0.000000 2.037645 2.037617 2.037703 2.037582 2.037657 2.037592 2.037620 2.037660 2.037636 2.037695 2.821697 2.821770 2.821797 2.821890 2.821816 2.821779 2.821724 2.821804 2.821868 2.821795 0.000000 C10H10Fe 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 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1627895 1.0947231 1.0947193 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 21 MxSgA2= 21. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 21 MxSgA2= 21. 1 -1.94195014e-06 -1.20001310e-04 7.58432012e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 26 0.000239926 -0.003186734 -0.000949446 0.000217568 -0.000060255 -0.003408573 0.000210958 -0.001945414 0.002729600 0.000240587 0.003150999 -0.001070012 0.000260046 0.002015445 0.002675793 -0.000241871 -0.003152094 0.001072004 -0.000218548 0.000057497 0.003409425 -0.000260453 -0.002018841 -0.002673715 -0.000239096 0.003183934 0.000949536 -0.000210086 0.001941871 -0.002729667 -0.000191021 0.001798858 -0.000628232 -0.000194953 -0.000042640 -0.001886849 -0.000182801 0.001150574 0.001521196 -0.000186629 -0.001087658 0.001551440 -0.000194319 -0.001826963 -0.000571820 0.000195062 0.000043728 0.001886597 0.000191056 -0.001798332 0.000628580 0.000182809 -0.001150214 -0.001521631 0.000186712 0.001087919 -0.001551379 0.000194460 0.001827999 0.000571412 0.000000592 0.000010320 -0.000004259 0.003409425 0.001540415 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) Closed 1 1 1 -1650.59588588444 -1650.59587778529 0.000008099154 -1650.59588242289 -0.000004637603 -1650.59588749217 -0.000005069281 -1650.59588757273 -0.000000080559 -1650.59588757707 -0.000000004336 -1650.59588757719 -0.000000000121 -1650.59588757719 0.000000000002 -1650.59588758 8 1.643229693190e+03 -5.740438854615e+03 1.527143540239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468863382 LenY= 10468807245 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT3694.600S 2021-03-22T22:50:27.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C H H H H H H H H H H Fe 0.007191 0.007146 0.006956 0.007042 0.007407 0.007012 0.007134 0.007399 0.007215 0.006980 0.033897 0.033908 0.033831 0.033894 0.033881 0.033908 0.033896 0.033831 0.033895 0.033881 -0.410304 -0.00000 -255.21658 -29.63039 -25.52487 -25.51095 -25.51094 -10.00679 -10.00673 -10.00657 -10.00657 -10.00655 -10.00655 -10.00635 -10.00634 -10.00631 -10.00630 -3.26993 -2.09321 -2.05359 -2.05359 -0.81727 -0.79967 -0.64534 -0.64533 -0.64470 -0.64469 -0.49150 -0.49149 -0.48368 -0.48306 -0.48305 -0.46971 -0.37229 -0.36703 -0.36702 -0.35417 -0.35416 -0.33505 -0.33503 -0.33415 -0.33413 -0.32140 -0.24277 -0.24276 -0.22604 -0.22602 -0.16891 -0.15739 -0.15738 -0.03991 -0.03990 0.02813 0.03147 0.03148 0.04270 0.04271 0.08575 0.09860 0.09860 0.12040 0.12041 0.13877 0.13946 0.13947 0.14373 0.14374 0.20579 0.20581 0.20604 0.20605 0.27751 0.27754 0.28055 0.28056 0.28136 0.29609 0.32797 0.32798 0.38790 0.39980 0.41719 0.41721 0.43425 0.45670 0.45672 0.45754 0.45755 0.47455 0.48424 0.48425 0.51159 0.53851 0.54429 0.54430 0.58980 0.58981 0.61088 0.61089 0.65794 0.65795 0.65985 0.65986 0.67087 0.67088 0.67323 0.69064 0.69065 0.69637 0.69638 0.71495 0.71496 0.75881 0.76934 0.77826 0.77826 0.79474 0.79475 0.80027 0.82973 0.82979 0.84009 0.84790 1.04448 1.04452 1.04759 1.04763 1.11262 1.11266 1.12318 1.17226 1.17229 1.22455 1.22456 1.26737 1.26738 1.33232 1.33237 1.50694 1.50698 1.52256 1.54059 1.54060 1.55817 1.59092 1.59093 1.63398 1.63401 1.64484 1.68432 1.69421 1.69425 1.72526 1.72529 1.78707 1.78710 1.80178 1.80615 1.80618 1.81102 1.81103 1.82731 1.82732 1.84573 1.84575 1.85627 1.96241 1.96243 1.98280 1.98282 1.99311 1.99316 2.01730 2.01732 2.03996 2.10821 2.13970 2.14004 2.14007 2.16714 2.16717 2.20225 2.20229 2.21109 2.21112 2.27182 2.27185 2.31753 2.42320 2.42464 2.42674 2.42675 2.44734 2.44736 2.46542 2.46542 2.58535 2.58536 2.61120 2.61123 2.66808 2.68838 2.69440 2.69444 2.70879 2.70882 2.77590 2.77595 2.80199 2.80203 3.10740 3.11047 3.37296 3.37300 3.38909 3.38914 4.08075 4.11427 4.11428 4.17735 4.17735 4.17998 4.18000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C H H H H H H H H H H Fe 0.004656 0.005068 0.004876 0.004717 0.004771 0.004700 0.005062 0.004767 0.004669 0.004888 0.036309 0.036248 0.036304 0.036328 0.036312 0.036248 0.036309 0.036304 0.036329 0.036312 -0.411176 -0.00000 -9.23509150e-07 2.90222443e-05 -7.11831337e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0001 -0.0002 0.0002 -80.1627 -66.1330 -66.1319 0.0022 -0.0033 0.0012 -9.3535 4.6762 4.6773 0.0022 -0.0033 0.0012 -0.0000 0.0001 -0.0002 -0.0000 -0.0007 0.0019 0.0000 0.0000 -0.0001 -0.0000 -1131.8749 -375.4636 -375.4499 0.0108 -0.0210 0.0107 0.0018 -0.0176 0.0010 -228.2460 -228.2381 -125.1575 0.0029 -0.0028 -0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1650.5958876 4.448E-9 1.803E-5 -6.9541168,3.4762143,3.4779025,0.0036047,-0.0000695,-0.0004904 C01 [X(C10H10Fe1)] -0.0000009 0.0000719 -0.0000272 -0.000009944 0.000017076 -0.000043438 0.000021901 0.000012939 0.000032078 0.000013064 -0.000002327 0.000042738 -0.000038899 -0.000000586 -0.000022996 0.000004481 0.000024315 -0.000004951 0.000038197 -0.000000475 0.000023547 -0.000022072 -0.000014372 -0.000031642 -0.000004715 -0.000025832 0.000005772 0.000010559 -0.000018225 0.000044314 -0.000012555 0.000000733 -0.000042581 -0.000003980 -0.000001948 -0.000001464 0.000006637 -0.000007318 -0.000012458 -0.000001727 -0.000017888 0.000001854 0.000008576 0.000000751 -0.000007119 -0.000001224 -0.000004661 0.000027023 -0.000006719 0.000007935 0.000012442 0.000003728 0.000001958 0.000001500 0.000001654 0.000018158 -0.000002102 -0.000008374 -0.000000495 0.000007337 0.000001414 0.000004789 -0.000027398 -0.000000002 0.000005473 -0.000002456 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C2-12 MAHIKAL TCp-full ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C10H10Fe)] RTPSSTPSS def2SVP Freq #p tpsstpss/def2svp scf=(maxcycle=128,xqc) freq scrf(smd,solvent=acetonitrile) geom=check guess=read empiricaldispersion=gd3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; NProcShared=20 LindaWorkers=c2-12-ib mem=78GB chk=/cluster/work/users/mahikal/chkfile/TCp-full.chk #p tpsstpss/def2svp scf=(maxcycle=128,xqc) freq scrf(smd,solvent=aceto 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=2,74=2523,116=-2,124=31,140=1/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 TCp-full 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 56 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 55.9349393 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 25.2200000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 2 3 15 21 4 12 21 5 14 21 5 11 21 13 21 7 8 17 21 9 16 21 10 18 21 10 20 21 19 21 1.4382 1.4382 1.0926 2.0376 1.4382 1.0926 2.0376 1.4382 1.0927 2.0377 1.4382 1.0927 2.0376 1.0927 2.0377 1.4382 1.4382 1.0927 2.0376 1.4382 1.0926 2.0376 1.4382 1.0927 2.0377 1.4382 1.0926 2.0376 1.0927 2.0377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 15 1 1 4 12 1 1 5 14 2 2 5 11 3 3 4 13 7 7 8 17 6 6 9 16 6 6 10 18 7 7 10 20 8 8 9 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 15 15 21 4 12 12 21 5 14 14 21 5 11 11 21 4 13 13 21 8 17 17 21 9 16 16 21 10 18 18 21 10 20 20 21 9 19 19 21 4 5 6 7 8 10 3 5 6 8 9 10 4 6 7 8 9 7 8 9 10 6 7 9 10 9 10 8 10 9 107.9991 125.9904 126.0001 125.9912 107.9997 125.9899 125.9999 125.9895 108.0007 125.9937 125.995 125.9922 108.0004 125.9885 126.0006 125.9851 108.0001 125.9983 125.991 125.9872 108.0004 125.9885 126.0007 125.9867 107.9997 125.9996 125.9901 125.9901 108.0001 125.9908 125.9985 125.9876 107.9991 125.9902 126.0003 125.99 108.0007 125.9948 125.9939 125.9909 69.6455 69.6439 110.3602 138.6765 110.3552 138.6629 69.6433 69.6442 138.6751 110.3583 138.6592 110.352 69.6435 110.357 110.3613 138.6661 138.6753 138.6601 138.6728 110.3489 110.356 138.6641 110.3534 110.357 138.6731 69.6454 69.6435 69.644 69.6434 69.6439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 1 2 3 4 5 1 2 3 4 5 21 21 21 21 21 21 21 21 21 21 9 7 10 6 8 9 7 10 6 8 4 3 2 1 1 4 3 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0046 179.9953 180.0056 179.9991 180.0074 180.0087 180.0044 180.0054 180.0049 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 15 15 2 2 15 15 15 15 15 15 15 15 1 1 12 12 12 12 12 12 12 12 1 1 14 14 14 14 14 14 14 14 2 2 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 8 17 17 7 7 17 17 17 17 17 17 17 17 6 6 16 16 16 16 16 16 16 16 6 6 18 18 18 18 18 18 18 18 7 7 20 20 20 20 20 20 20 20 19 19 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 21 21 21 21 21 21 7 7 7 7 8 8 8 8 21 21 21 21 21 21 9 9 9 9 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 21 4 12 4 12 5 14 5 14 4 5 6 7 8 10 5 11 5 11 3 5 6 8 9 10 4 13 4 13 2 4 6 7 8 9 3 13 3 13 1 3 7 8 9 10 1 2 6 7 9 10 9 16 9 16 10 18 10 18 1 2 3 5 9 10 10 20 10 20 1 3 4 5 8 10 9 19 9 19 1 2 3 4 7 9 8 19 8 19 2 3 4 5 6 8 1 2 4 5 6 7 0.0044 178.8784 -178.8748 -0.0008 -0.0035 -178.8777 178.8756 0.0014 157.8818 -157.8937 -22.1237 -59.8548 22.1015 59.8343 -0.0037 178.8702 -178.8775 -0.0037 -157.8826 157.8938 -59.8387 -22.1103 59.8455 22.1129 0.0012 -178.8701 178.8754 0.004 157.8869 -157.8873 22.1046 -22.1218 59.8389 -59.8554 0.0015 178.8729 -178.8721 -0.0007 -157.8805 157.8957 59.8416 -59.8364 22.112 -22.111 157.8917 -157.883 59.8399 22.1073 -22.1178 -59.8453 0.0037 178.878 -178.8716 0.0028 -0.0015 -178.8733 178.8736 0.0018 -22.127 -59.8591 22.0977 59.8318 157.8804 -157.8956 -0.0044 178.8737 -178.8789 -0.0008 -59.8518 -22.1216 59.8371 22.1023 -157.8936 157.8828 -0.0013 -178.8742 178.8705 -0.0025 22.0986 -22.127 59.8294 -59.8591 157.8827 -157.8919 0.0035 178.8765 -178.8745 -0.0016 59.8438 -59.8354 22.1129 -22.1109 -157.8817 157.8939 59.8355 22.1041 -22.1209 -59.8481 157.8872 -157.8871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00037 0.00513 0.00515 0.01103 0.01106 0.01106 0.01110 0.01401 0.01402 0.01420 0.01424 0.01430 0.01432 0.01467 0.01471 0.01745 0.01833 0.01837 0.02482 0.02497 0.02608 0.02611 0.02755 0.03527 0.03806 0.03808 0.03975 0.03977 0.06055 0.07511 0.07525 0.09329 0.09352 0.14413 0.14414 0.15699 0.15714 0.22402 0.22405 0.23094 0.23119 0.24895 0.25109 0.25134 0.26321 0.26327 0.28826 0.35917 0.35923 0.35923 0.35926 0.35933 0.35938 0.35965 0.35966 0.35980 0.35982 Angle between quadratic step and forces= 49.98 degrees. 1 2 0.00014595 0.00000001 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.71789 2.71786 2.06480 3.85059 2.71787 2.06480 3.85054 2.71784 2.06482 3.85070 2.71784 2.06482 3.85047 2.06484 3.85061 2.71787 2.71784 2.06482 3.85049 2.71789 2.06480 3.85054 2.71784 2.06484 3.85062 2.71786 2.06480 3.85057 2.06482 3.85069 1.88494 2.19895 2.19912 2.19896 1.88495 2.19894 2.19911 2.19893 1.88497 2.19901 2.19903 2.19898 1.88496 2.19891 2.19913 2.19885 1.88496 2.19908 2.19896 2.19889 1.88496 2.19891 2.19913 2.19888 1.88495 2.19911 2.19894 2.19894 1.88496 2.19895 2.19909 2.19890 1.88494 2.19894 2.19912 2.19894 1.88497 2.19902 2.19901 2.19896 1.21554 1.21551 1.92615 2.42036 1.92606 2.42012 1.21550 1.21552 2.42034 1.92612 2.42006 1.92601 1.21551 1.92609 1.92617 2.42018 2.42034 2.42008 2.42030 1.92595 1.92608 2.42015 1.92603 1.92609 2.42030 1.21554 1.21551 1.21552 1.21551 1.21552 3.14149 3.14167 3.14151 3.14169 3.14158 3.14172 3.14174 3.14167 3.14169 3.14168 0.00008 3.12202 -3.12195 -0.00001 -0.00006 -3.12200 3.12197 0.00002 2.75556 -2.75576 -0.38613 -1.04466 0.38574 1.04431 -0.00006 3.12187 -3.12200 -0.00006 -2.75557 2.75577 -1.04438 -0.38590 1.04450 0.38594 0.00002 -3.12187 3.12196 0.00007 2.75565 -2.75565 0.38580 -0.38610 1.04439 -1.04467 0.00003 3.12192 -3.12191 -0.00001 -2.75554 2.75580 1.04443 -1.04434 0.38593 -0.38591 2.75573 -2.75558 1.04440 0.38585 -0.38603 -1.04450 0.00006 3.12201 -3.12190 0.00005 -0.00003 -3.12193 3.12193 0.00003 -0.38619 -1.04474 0.38568 1.04426 2.75553 -2.75580 -0.00008 3.12194 -3.12203 -0.00001 -1.04461 -0.38609 1.04435 0.38576 -2.75576 2.75558 -0.00002 -3.12194 3.12188 -0.00004 0.38569 -0.38619 1.04422 -1.04474 2.75557 -2.75573 0.00006 3.12198 -3.12195 -0.00003 1.04447 -1.04433 0.38594 -0.38591 -2.75555 2.75577 1.04433 0.38579 -0.38608 -1.04455 2.75565 -2.75565 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00001 -0.00007 -0.00003 0.00004 -0.00013 0.00001 -0.00002 -0.00013 0.00002 -0.00000 0.00029 -0.00003 0.00004 -0.00003 0.00002 -0.00000 0.00027 -0.00003 0.00004 -0.00014 0.00001 -0.00003 0.00004 0.00005 -0.00001 -0.00005 -0.00002 -0.00012 0.00001 0.00024 -0.00025 -0.00004 0.00001 -0.00002 0.00002 -0.00010 -0.00004 -0.00006 0.00010 -0.00011 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00017 0.00016 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00011 0.00001 0.00017 -0.00018 0.00005 0.00001 0.00024 -0.00025 -0.00002 -0.00004 0.00010 -0.00007 -0.00009 -0.00005 0.00000 0.00005 0.00005 -0.00008 -0.00014 0.00006 0.00001 0.00010 0.00003 -0.00008 -0.00008 -0.00002 -0.00008 -0.00005 -0.00016 0.00007 -0.00006 0.00016 0.00005 0.00011 -0.00011 -0.00006 0.00007 0.00014 -0.00005 -0.00002 0.00002 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00008 0.00011 0.00009 0.00016 0.00015 0.00016 -0.00027 -0.00018 -0.00013 -0.00004 0.00016 0.00020 0.00003 0.00007 0.00031 0.00029 0.00017 0.00018 0.00013 0.00016 0.00028 0.00005 0.00019 -0.00004 0.00003 0.00003 -0.00005 -0.00013 -0.00011 -0.00013 0.00001 -0.00009 -0.00003 -0.00014 -0.00011 -0.00014 -0.00024 -0.00020 -0.00026 -0.00009 -0.00018 -0.00008 0.00005 0.00015 0.00000 -0.00004 0.00004 -0.00020 -0.00011 -0.00017 -0.00019 -0.00018 -0.00028 -0.00025 -0.00027 -0.00031 -0.00028 -0.00020 -0.00003 0.00005 0.00018 0.00008 -0.00007 -0.00017 -0.00011 -0.00011 -0.00008 -0.00008 -0.00000 0.00004 0.00027 0.00015 0.00019 0.00007 -0.00015 -0.00020 -0.00029 -0.00020 -0.00004 -0.00004 -0.00001 0.00001 0.00009 0.00011 0.00011 0.00011 0.00020 0.00024 0.00018 0.00019 -0.00016 -0.00018 -0.00005 -0.00007 -0.00036 -0.00051 -0.00046 -0.00045 -0.00031 -0.00029 0.00006 0.00002 0.00004 0.00005 0.00014 0.00011 -0.00002 0.00005 -0.00001 -0.00007 -0.00003 0.00004 -0.00013 0.00001 -0.00002 -0.00013 0.00002 -0.00000 0.00029 -0.00003 0.00004 -0.00003 0.00002 -0.00000 0.00027 -0.00003 0.00004 -0.00014 0.00001 -0.00003 0.00004 0.00005 -0.00001 -0.00005 -0.00002 -0.00012 0.00001 0.00024 -0.00025 -0.00004 0.00001 -0.00002 0.00002 -0.00010 -0.00004 -0.00006 0.00010 -0.00011 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00017 0.00016 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00011 0.00001 0.00017 -0.00018 0.00005 0.00001 0.00024 -0.00025 -0.00002 -0.00004 0.00010 -0.00007 -0.00009 -0.00005 0.00000 0.00005 0.00005 -0.00008 -0.00014 0.00006 0.00001 0.00010 0.00003 -0.00008 -0.00007 -0.00002 -0.00008 -0.00005 -0.00016 0.00007 -0.00006 0.00016 0.00005 0.00011 -0.00011 -0.00006 0.00007 0.00014 -0.00005 -0.00002 0.00002 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00008 0.00011 0.00009 0.00016 0.00015 0.00016 -0.00027 -0.00018 -0.00013 -0.00004 0.00016 0.00020 0.00003 0.00007 0.00031 0.00029 0.00017 0.00018 0.00013 0.00016 0.00028 0.00005 0.00019 -0.00004 0.00003 0.00003 -0.00005 -0.00013 -0.00011 -0.00013 0.00001 -0.00009 -0.00003 -0.00014 -0.00011 -0.00014 -0.00024 -0.00020 -0.00026 -0.00009 -0.00018 -0.00008 0.00005 0.00015 0.00000 -0.00004 0.00004 -0.00020 -0.00011 -0.00017 -0.00019 -0.00018 -0.00028 -0.00025 -0.00027 -0.00031 -0.00028 -0.00020 -0.00003 0.00005 0.00018 0.00008 -0.00007 -0.00017 -0.00011 -0.00011 -0.00008 -0.00008 -0.00000 0.00004 0.00027 0.00015 0.00019 0.00007 -0.00015 -0.00020 -0.00029 -0.00020 -0.00004 -0.00004 -0.00001 0.00001 0.00009 0.00011 0.00011 0.00011 0.00020 0.00024 0.00018 0.00019 -0.00016 -0.00018 -0.00005 -0.00007 -0.00036 -0.00051 -0.00046 -0.00045 -0.00031 -0.00029 0.00006 0.00002 0.00004 0.00005 0.00014 0.00011 2.71786 2.71792 2.06480 3.85052 2.71784 2.06484 3.85040 2.71785 2.06480 3.85057 2.71786 2.06482 3.85076 2.06481 3.85066 2.71784 2.71786 2.06482 3.85076 2.71786 2.06484 3.85041 2.71785 2.06481 3.85066 2.71792 2.06480 3.85052 2.06480 3.85057 1.88495 2.19918 2.19886 2.19893 1.88496 2.19891 2.19913 2.19884 1.88493 2.19894 2.19912 2.19887 1.88496 2.19892 2.19911 2.19888 1.88497 2.19891 2.19912 2.19895 1.88496 2.19892 2.19911 2.19888 1.88496 2.19913 2.19892 2.19884 1.88497 2.19912 2.19891 2.19895 1.88495 2.19918 2.19887 2.19893 1.88493 2.19913 2.19894 2.19887 1.21549 1.21552 1.92620 2.42041 1.92599 2.41999 1.21557 1.21553 2.42044 1.92615 2.41998 1.92593 1.21549 1.92601 1.92612 2.42002 2.42041 2.42002 2.42046 1.92600 1.92619 2.42004 1.92597 1.92617 2.42044 1.21549 1.21549 1.21553 1.21557 1.21552 3.14150 3.14169 3.14150 3.14169 3.14150 3.14184 3.14184 3.14183 3.14183 3.14183 -0.00020 3.12183 -3.12208 -0.00006 0.00010 -3.12180 3.12200 0.00009 2.75587 -2.75547 -0.38596 -1.04448 0.38588 1.04447 0.00021 3.12193 -3.12181 -0.00010 -2.75554 2.75580 -1.04443 -0.38603 1.04439 0.38581 0.00003 -3.12197 3.12193 -0.00007 2.75554 -2.75579 0.38556 -0.38630 1.04413 -1.04476 -0.00015 3.12184 -3.12186 0.00013 -2.75553 2.75576 1.04447 -1.04454 0.38582 -0.38608 2.75554 -2.75576 1.04412 0.38559 -0.38630 -1.04480 -0.00021 3.12181 -3.12193 0.00010 0.00015 -3.12184 3.12186 -0.00013 -0.38630 -1.04485 0.38559 1.04418 2.75553 -2.75576 0.00019 3.12209 -3.12183 0.00006 -1.04476 -0.38629 1.04407 0.38555 -2.75580 2.75554 -0.00003 -3.12193 3.12197 0.00007 0.38581 -0.38608 1.04442 -1.04450 2.75576 -2.75554 -0.00010 3.12180 -3.12200 -0.00009 1.04411 -1.04483 0.38549 -0.38636 -2.75587 2.75548 1.04439 0.38581 -0.38604 -1.04449 2.75580 -2.75554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000840 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.886689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 2 3 15 21 4 12 21 5 14 21 5 11 21 13 21 7 8 17 21 9 16 21 10 18 21 10 20 21 19 21 1.4382 1.4382 1.0926 2.0376 1.4382 1.0926 2.0376 1.4382 1.0927 2.0377 1.4382 1.0927 2.0376 1.0927 2.0377 1.4382 1.4382 1.0927 2.0376 1.4382 1.0926 2.0376 1.4382 1.0927 2.0377 1.4382 1.0926 2.0376 1.0927 2.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 15 1 1 4 12 1 1 5 14 2 2 5 11 3 3 4 13 7 7 8 17 6 6 9 16 6 6 10 18 7 7 10 20 8 8 9 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 15 15 21 4 12 12 21 5 14 14 21 5 11 11 21 4 13 13 21 8 17 17 21 9 16 16 21 10 18 18 21 10 20 20 21 9 19 19 21 4 5 6 7 8 10 3 5 6 8 9 10 4 6 7 8 9 7 8 9 10 6 7 9 10 9 10 8 10 9 107.9991 125.9904 126.0001 125.9912 107.9997 125.9899 125.9999 125.9895 108.0007 125.9937 125.995 125.9922 108.0004 125.9885 126.0006 125.9851 108.0001 125.9983 125.991 125.9872 108.0004 125.9885 126.0007 125.9867 107.9997 125.9996 125.9901 125.9901 108.0001 125.9908 125.9985 125.9876 107.9991 125.9902 126.0003 125.99 108.0007 125.9948 125.9939 125.9909 69.6455 69.6439 110.3602 138.6765 110.3552 138.6629 69.6433 69.6442 138.6751 110.3583 138.6592 110.352 69.6435 110.357 110.3613 138.6661 138.6753 138.6601 138.6728 110.3489 110.356 138.6641 110.3534 110.357 138.6731 69.6454 69.6435 69.644 69.6434 69.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 1 2 3 4 5 1 2 3 4 21 21 21 21 21 21 21 21 21 9 7 10 6 8 9 7 10 6 4 3 2 1 1 4 3 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0046 179.9953 180.0056 179.9991 180.0074 180.0087 180.0044 180.0054 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 15 15 2 2 15 15 15 15 15 15 15 15 1 1 12 12 12 12 12 12 12 12 1 1 14 14 14 14 14 14 14 14 2 2 11 11 11 11 11 11 11 11 13 13 13 13 13 13 8 8 17 17 7 7 17 17 17 17 17 17 17 17 6 6 16 16 16 16 16 16 16 16 6 6 18 18 18 18 18 18 18 18 7 7 20 20 20 20 20 20 20 20 19 19 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 2 2 2 3 3 3 3 21 21 21 21 21 21 4 4 4 4 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 5 5 5 5 21 21 21 21 21 21 21 21 21 21 21 21 7 7 7 7 8 8 8 8 21 21 21 21 21 21 9 9 9 9 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 10 10 10 10 21 21 21 21 21 21 21 21 21 21 21 4 12 4 12 5 14 5 14 4 5 6 7 8 10 5 11 5 11 3 5 6 8 9 10 4 13 4 13 2 4 6 7 8 9 3 13 3 13 1 3 7 8 9 10 1 2 6 7 9 10 9 16 9 16 10 18 10 18 1 2 3 5 9 10 10 20 10 20 1 3 4 5 8 10 9 19 9 19 1 2 3 4 7 9 8 19 8 19 2 3 4 5 6 8 1 2 4 5 6 0.0044 178.8784 -178.8748 -0.0008 -0.0035 -178.8777 178.8756 0.0014 157.8818 -157.8937 -22.1237 -59.8548 22.1015 59.8343 -0.0037 178.8702 -178.8775 -0.0037 -157.8826 157.8938 -59.8387 -22.1103 59.8455 22.1129 0.0012 -178.8701 178.8754 0.004 157.8869 -157.8873 22.1046 -22.1218 59.8389 -59.8554 0.0015 178.8729 -178.8721 -0.0007 -157.8805 157.8957 59.8416 -59.8364 22.112 -22.111 157.8917 -157.883 59.8399 22.1073 -22.1178 -59.8453 0.0037 178.878 -178.8716 0.0028 -0.0015 -178.8733 178.8736 0.0018 -22.127 -59.8591 22.0977 59.8318 157.8804 -157.8956 -0.0044 178.8737 -178.8789 -0.0008 -59.8518 -22.1216 59.8371 22.1023 -157.8936 157.8828 -0.0013 -178.8742 178.8705 -0.0025 22.0986 -22.127 59.8294 -59.8591 157.8827 -157.8919 0.0035 178.8765 -178.8745 -0.0016 59.8438 -59.8354 22.1129 -22.1109 -157.8817 157.8939 59.8355 22.1041 -22.1209 -59.8481 157.8872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 236 A 221 A 221 401 236 48 48 919.4926426724 21 21 21 1.00e+00 60 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0187733689 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.438245 0.000000 1.438232 2.327104 0.000000 2.327114 1.438232 2.327091 0.000000 2.327110 2.327104 1.438221 1.438220 0.000000 3.345569 3.813074 3.345552 4.075174 3.812973 0.000000 3.813143 4.075237 3.345663 3.812879 3.345466 1.438233 0.000000 3.345524 3.345565 3.813104 3.813075 4.075317 1.438220 2.327104 0.000000 4.075281 3.812915 3.813197 3.345326 3.345551 2.327115 1.438245 2.327110 0.000000 3.813042 3.345465 4.075398 3.345517 3.813182 2.327092 2.327104 1.438221 1.438231 0.000000 3.383070 2.260377 3.383095 1.092658 2.260485 4.799314 4.372300 4.372529 3.575116 3.575346 0.000000 2.260393 1.092647 3.383056 2.260480 3.383093 4.372611 4.799439 3.575493 4.372403 3.575346 2.722542 0.000000 3.383109 3.383075 2.260468 2.260396 1.092664 4.372444 3.575327 4.799503 3.575468 4.372707 2.722591 4.405202 0.000000 2.260427 3.383083 1.092657 3.383072 2.260430 3.575527 3.575719 4.372642 4.372847 4.799666 4.405222 4.405161 2.722617 0.000000 1.092647 2.260399 2.260482 3.383067 3.383100 3.575600 4.372776 3.575435 4.799530 4.372523 4.405139 2.722424 4.405250 2.722626 0.000000 4.372744 4.799462 3.575650 4.372350 3.575343 2.260478 1.092647 3.383092 2.260396 3.383057 4.943104 5.643549 3.527453 3.528074 4.943792 0.000000 3.575518 4.372658 3.575373 4.799378 4.372392 1.092658 2.260378 2.260486 3.383070 3.383096 5.643420 4.943593 4.943182 3.527585 3.527929 2.722539 0.000000 3.575375 3.575532 4.372538 4.372670 4.799519 2.260394 3.383074 1.092664 3.383110 2.260471 4.943519 3.527799 5.643601 4.943379 3.527512 4.405200 2.722588 0.000000 4.372534 3.575373 4.799612 3.575514 4.372770 3.383071 3.383083 2.260429 2.260429 1.092657 3.527660 3.527524 4.943677 5.643757 4.943315 4.405163 4.405221 2.722617 0.000000 4.799481 4.372406 4.372721 3.575219 3.575483 3.383066 2.260397 3.383101 1.092647 2.260483 3.527288 4.943249 3.527713 4.943740 5.643611 2.722426 4.405138 4.405252 2.722630 0.000000 2.037645 2.037617 2.037703 2.037582 2.037657 2.037592 2.037620 2.037660 2.037636 2.037695 2.821697 2.821770 2.821797 2.821890 2.821816 2.821779 2.821724 2.821804 2.821868 2.821795 0.000000 C10H10Fe 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 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1627895 1.0947231 1.0947193 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1650.59588757720 -1650.59588758 1 1.643229684881e+03 -5.740438862227e+03 1.527143556160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468863382 LenY= 10468807245 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 6378 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=322227191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10468982784 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.26D-14 1.52D-09 XBig12= 2.99D+02 8.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.26D-14 1.52D-09 XBig12= 4.83D+01 1.20D+00. 63 vectors produced by pass 2 Test12= 1.26D-14 1.52D-09 XBig12= 2.31D-01 7.67D-02. 63 vectors produced by pass 3 Test12= 1.26D-14 1.52D-09 XBig12= 1.30D-03 6.18D-03. 63 vectors produced by pass 4 Test12= 1.26D-14 1.52D-09 XBig12= 7.99D-07 1.34D-04. 31 vectors produced by pass 5 Test12= 1.26D-14 1.52D-09 XBig12= 2.26D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 1.26D-14 1.52D-09 XBig12= 1.12D-13 7.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.230 0.002 161.941 0.000 -0.036 162.007 281.466 -0.001 207.517 -0.003 -0.001 207.513 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT3676S 2021-03-22T22:53:36.000 -255.21658 -29.63038 -25.52487 -25.51095 -25.51094 -10.00679 -10.00673 -10.00657 -10.00657 -10.00655 -10.00655 -10.00635 -10.00634 -10.00631 -10.00630 -3.26993 -2.09321 -2.05359 -2.05359 -0.81727 -0.79967 -0.64534 -0.64533 -0.64470 -0.64469 -0.49150 -0.49149 -0.48368 -0.48306 -0.48305 -0.46971 -0.37229 -0.36703 -0.36702 -0.35417 -0.35416 -0.33505 -0.33503 -0.33415 -0.33413 -0.32140 -0.24277 -0.24276 -0.22604 -0.22602 -0.16891 -0.15739 -0.15738 -0.03991 -0.03990 0.02813 0.03147 0.03148 0.04270 0.04271 0.08575 0.09860 0.09860 0.12040 0.12041 0.13877 0.13946 0.13947 0.14373 0.14374 0.20579 0.20581 0.20604 0.20605 0.27751 0.27754 0.28055 0.28056 0.28136 0.29609 0.32797 0.32798 0.38790 0.39980 0.41719 0.41721 0.43425 0.45670 0.45672 0.45754 0.45755 0.47455 0.48424 0.48425 0.51159 0.53851 0.54429 0.54430 0.58980 0.58981 0.61088 0.61089 0.65794 0.65795 0.65985 0.65986 0.67087 0.67088 0.67323 0.69064 0.69065 0.69637 0.69638 0.71495 0.71496 0.75881 0.76934 0.77826 0.77826 0.79474 0.79475 0.80027 0.82973 0.82979 0.84009 0.84790 1.04448 1.04452 1.04759 1.04763 1.11262 1.11266 1.12318 1.17226 1.17229 1.22455 1.22456 1.26737 1.26738 1.33232 1.33237 1.50694 1.50698 1.52256 1.54059 1.54060 1.55817 1.59092 1.59093 1.63398 1.63401 1.64484 1.68432 1.69421 1.69425 1.72526 1.72529 1.78707 1.78710 1.80178 1.80615 1.80618 1.81102 1.81103 1.82731 1.82732 1.84573 1.84575 1.85627 1.96241 1.96243 1.98280 1.98282 1.99311 1.99316 2.01730 2.01732 2.03996 2.10821 2.13970 2.14004 2.14007 2.16714 2.16717 2.20225 2.20229 2.21109 2.21112 2.27182 2.27185 2.31753 2.42320 2.42464 2.42674 2.42675 2.44734 2.44736 2.46542 2.46542 2.58535 2.58536 2.61120 2.61123 2.66808 2.68838 2.69440 2.69444 2.70879 2.70882 2.77590 2.77595 2.80199 2.80203 3.10740 3.11047 3.37296 3.37300 3.38909 3.38914 4.08075 4.11427 4.11428 4.17735 4.17735 4.17998 4.18000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C H H H H H H H H H H Fe 0.004655 0.005069 0.004876 0.004716 0.004771 0.004700 0.005063 0.004767 0.004668 0.004888 0.036309 0.036248 0.036304 0.036328 0.036312 0.036248 0.036309 0.036303 0.036329 0.036312 -0.411175 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 21 C C C C C C C C C C Fe 0.040967 0.041317 0.041204 0.041025 0.041075 0.041008 0.041311 0.041071 0.040980 0.041217 -0.411175 -0.00000 -6.46310942e-07 2.90337419e-05 -7.11768652e-05 2.01230021e+02 2.09874004e-03 1.61941467e+02 3.48823102e-04 -3.55310852e-02 1.62006838e+02 -27.5858 -14.8767 -5.5279 -1.3018 0.0041 0.0063 0.0086 159.9938 160.6508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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0.100000e+01 0.000000 0.000000 0.997171e+08 7.998769 18.417847 0.539085e+06 5.731657 13.197629 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0001 -0.0002 0.0002 -80.1627 -66.1330 -66.1319 0.0022 -0.0033 0.0012 -9.3535 4.6762 4.6773 0.0022 -0.0033 0.0012 -0.0000 0.0001 -0.0002 -0.0000 -0.0007 0.0019 0.0000 0.0000 -0.0001 -0.0000 -1131.8750 -375.4637 -375.4500 0.0108 -0.0210 0.0107 0.0018 -0.0176 0.0010 -228.2460 -228.2381 -125.1575 0.0029 -0.0028 -0.0006 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-0.0003497 -0.0000817 -1.5438296 0.0003234 -0.0000835 0.0002293 -1.5432666 201.2300211|-0.0014581|162.0119792|0.0001132|-0.0299997|161.9363262 -0.000009947 0.000017130 -0.000043445 0.000021932 0.000012954 0.000031999 0.000013087 -0.000002326 0.000042798 -0.000038896 -0.000000627 -0.000023014 0.000004497 0.000024305 -0.000004920 0.000038194 -0.000000431 0.000023564 -0.000022103 -0.000014388 -0.000031566 -0.000004730 -0.000025822 0.000005744 0.000010562 -0.000018282 0.000044320 -0.000012577 0.000000731 -0.000042639 -0.000003979 -0.000001943 -0.000001464 0.000006638 -0.000007319 -0.000012402 -0.000001727 -0.000017898 0.000001840 0.000008575 0.000000764 -0.000007141 -0.000001224 -0.000004690 0.000027016 -0.000006720 0.000007936 0.000012382 0.000003727 0.000001956 0.000001498 0.000001653 0.000018170 -0.000002085 -0.000008374 -0.000000510 0.000007362 0.000001413 0.000004814 -0.000027392 0.000000001 0.000005473 -0.000002456 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C10H10Fe)] RTPSSTPSS def2SVP Stability #p tpsstpss/def2svp scf=(maxcycle=128,xqc) scrf(smd,solvent=acetonitrile) stable=opt geom=check guess=read empiricaldispersion=gd3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; NProcShared=20 LindaWorkers=c2-12-ib mem=78GB chk=/cluster/work/users/mahikal/chkfile/TCp-full.chk #p tpsstpss/def2svp scf=(maxcycle=128,xqc) scrf(smd,solvent=acetonitri 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,72=2,74=2523,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,7=128,8=3,17=40,38=6,53=2/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TCp-full 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 56 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 55.9349393 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 25.2200000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 236 A 221 A 221 401 236 48 48 919.4926426724 21 21 21 1.00e+00 60 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0187733689 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.438245 0.000000 1.438232 2.327104 0.000000 2.327114 1.438232 2.327091 0.000000 2.327110 2.327104 1.438221 1.438220 0.000000 3.345569 3.813074 3.345552 4.075174 3.812973 0.000000 3.813143 4.075237 3.345663 3.812879 3.345466 1.438233 0.000000 3.345524 3.345565 3.813104 3.813075 4.075317 1.438220 2.327104 0.000000 4.075281 3.812915 3.813197 3.345326 3.345551 2.327115 1.438245 2.327110 0.000000 3.813042 3.345465 4.075398 3.345517 3.813182 2.327092 2.327104 1.438221 1.438231 0.000000 3.383070 2.260377 3.383095 1.092658 2.260485 4.799314 4.372300 4.372529 3.575116 3.575346 0.000000 2.260393 1.092647 3.383056 2.260480 3.383093 4.372611 4.799439 3.575493 4.372403 3.575346 2.722542 0.000000 3.383109 3.383075 2.260468 2.260396 1.092664 4.372444 3.575327 4.799503 3.575468 4.372707 2.722591 4.405202 0.000000 2.260427 3.383083 1.092657 3.383072 2.260430 3.575527 3.575719 4.372642 4.372847 4.799666 4.405222 4.405161 2.722617 0.000000 1.092647 2.260399 2.260482 3.383067 3.383100 3.575600 4.372776 3.575435 4.799530 4.372523 4.405139 2.722424 4.405250 2.722626 0.000000 4.372744 4.799462 3.575650 4.372350 3.575343 2.260478 1.092647 3.383092 2.260396 3.383057 4.943104 5.643549 3.527453 3.528074 4.943792 0.000000 3.575518 4.372658 3.575373 4.799378 4.372392 1.092658 2.260378 2.260486 3.383070 3.383096 5.643420 4.943593 4.943182 3.527585 3.527929 2.722539 0.000000 3.575375 3.575532 4.372538 4.372670 4.799519 2.260394 3.383074 1.092664 3.383110 2.260471 4.943519 3.527799 5.643601 4.943379 3.527512 4.405200 2.722588 0.000000 4.372534 3.575373 4.799612 3.575514 4.372770 3.383071 3.383083 2.260429 2.260429 1.092657 3.527660 3.527524 4.943677 5.643757 4.943315 4.405163 4.405221 2.722617 0.000000 4.799481 4.372406 4.372721 3.575219 3.575483 3.383066 2.260397 3.383101 1.092647 2.260483 3.527288 4.943249 3.527713 4.943740 5.643611 2.722426 4.405138 4.405252 2.722630 0.000000 2.037645 2.037617 2.037703 2.037582 2.037657 2.037592 2.037620 2.037660 2.037636 2.037695 2.821697 2.821770 2.821797 2.821890 2.821816 2.821779 2.821724 2.821804 2.821868 2.821795 0.000000 C10H10Fe 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 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1627895 1.0947231 1.0947193 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 21 MxSgA2= 21. -255.21658 -29.63039 -25.52487 -25.51095 -25.51094 -10.00679 -10.00673 -10.00657 -10.00657 -10.00655 -10.00655 -10.00635 -10.00634 -10.00631 -10.00630 -3.26993 -2.09321 -2.05359 -2.05359 -0.81727 -0.79967 -0.64534 -0.64533 -0.64470 -0.64469 -0.49150 -0.49149 -0.48368 -0.48306 -0.48305 -0.46971 -0.37229 -0.36703 -0.36702 -0.35417 -0.35416 -0.33505 -0.33503 -0.33415 -0.33413 -0.32140 -0.24277 -0.24276 -0.22604 -0.22602 -0.16891 -0.15739 -0.15738 -0.03991 -0.03990 0.02813 0.03147 0.03148 0.04270 0.04271 0.08575 0.09860 0.09860 0.12040 0.12041 0.13877 0.13946 0.13947 0.14373 0.14374 0.20579 0.20581 0.20604 0.20605 0.27751 0.27754 0.28055 0.28056 0.28136 0.29609 0.32797 0.32798 0.38790 0.39980 0.41719 0.41721 0.43425 0.45670 0.45672 0.45754 0.45755 0.47455 0.48424 0.48425 0.51159 0.53851 0.54429 0.54430 0.58980 0.58981 0.61088 0.61089 0.65794 0.65795 0.65985 0.65986 0.67087 0.67088 0.67323 0.69064 0.69065 0.69637 0.69638 0.71495 0.71496 0.75881 0.76934 0.77826 0.77826 0.79474 0.79475 0.80027 0.82973 0.82979 0.84009 0.84790 1.04448 1.04452 1.04759 1.04763 1.11262 1.11266 1.12318 1.17226 1.17229 1.22455 1.22456 1.26737 1.26738 1.33232 1.33237 1.50694 1.50698 1.52256 1.54059 1.54060 1.55817 1.59092 1.59093 1.63398 1.63401 1.64484 1.68432 1.69421 1.69425 1.72526 1.72529 1.78707 1.78710 1.80178 1.80615 1.80618 1.81102 1.81103 1.82731 1.82732 1.84573 1.84575 1.85627 1.96241 1.96243 1.98280 1.98282 1.99311 1.99316 2.01730 2.01732 2.03996 2.10821 2.13970 2.14004 2.14007 2.16714 2.16717 2.20225 2.20229 2.21109 2.21112 2.27182 2.27185 2.31753 2.42320 2.42464 2.42674 2.42675 2.44734 2.44736 2.46542 2.46542 2.58535 2.58536 2.61120 2.61123 2.66808 2.68838 2.69440 2.69444 2.70879 2.70882 2.77590 2.77595 2.80199 2.80203 3.10740 3.11047 3.37296 3.37300 3.38909 3.38914 4.08075 4.11427 4.11428 4.17735 4.17735 4.17998 4.18000 1-A. -0.0000 0.0001 -0.0002 0.0002 -80.1627 -66.1330 -66.1319 0.0022 -0.0033 0.0012 -9.3535 4.6762 4.6773 0.0022 -0.0033 0.0012 -0.0000 0.0001 -0.0002 -0.0000 -0.0007 0.0019 0.0000 0.0000 -0.0001 -0.0000 -1131.8749 -375.4637 -375.4499 0.0108 -0.0210 0.0107 0.0018 -0.0176 0.0010 -228.2460 -228.2381 -125.1575 0.0029 -0.0028 -0.0006 1 Closed 1 1 1 -1650.59588757720 -1650.59588757718 0.000000000016 -1650.59588757719 -0.000000000014 -1650.59588758 3 1.643229691641e+03 -5.740438856577e+03 1.527143543750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468863382 LenY= 10468807245 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT2993.800S 2021-03-22T22:56:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C H H H H H H H H H H Fe 0.004655 0.005069 0.004876 0.004716 0.004771 0.004700 0.005063 0.004767 0.004668 0.004888 0.036309 0.036248 0.036304 0.036328 0.036312 0.036248 0.036309 0.036303 0.036329 0.036312 -0.411176 -0.00000 -255.21658 -29.63039 -25.52487 -25.51095 -25.51094 -10.00679 -10.00673 -10.00657 -10.00657 -10.00655 -10.00655 -10.00635 -10.00634 -10.00631 -10.00630 -3.26993 -2.09321 -2.05359 -2.05359 -0.81727 -0.79967 -0.64534 -0.64533 -0.64470 -0.64469 -0.49150 -0.49149 -0.48368 -0.48306 -0.48305 -0.46971 -0.37229 -0.36703 -0.36702 -0.35417 -0.35416 -0.33505 -0.33503 -0.33415 -0.33413 -0.32140 -0.24277 -0.24276 -0.22604 -0.22602 -0.16891 -0.15739 -0.15738 -0.03991 -0.03990 0.02813 0.03147 0.03148 0.04270 0.04271 0.08575 0.09860 0.09860 0.12040 0.12041 0.13877 0.13946 0.13947 0.14373 0.14374 0.20579 0.20581 0.20604 0.20605 0.27751 0.27754 0.28055 0.28056 0.28136 0.29609 0.32797 0.32798 0.38790 0.39980 0.41719 0.41721 0.43425 0.45670 0.45672 0.45754 0.45755 0.47455 0.48424 0.48425 0.51159 0.53851 0.54429 0.54430 0.58980 0.58981 0.61088 0.61089 0.65794 0.65795 0.65985 0.65986 0.67087 0.67088 0.67323 0.69064 0.69065 0.69637 0.69638 0.71495 0.71496 0.75881 0.76934 0.77826 0.77826 0.79474 0.79475 0.80027 0.82973 0.82979 0.84009 0.84790 1.04448 1.04452 1.04759 1.04763 1.11262 1.11266 1.12318 1.17226 1.17229 1.22455 1.22456 1.26737 1.26738 1.33232 1.33237 1.50694 1.50698 1.52256 1.54059 1.54060 1.55817 1.59092 1.59093 1.63398 1.63401 1.64484 1.68432 1.69421 1.69425 1.72526 1.72529 1.78707 1.78710 1.80178 1.80615 1.80618 1.81102 1.81103 1.82731 1.82732 1.84573 1.84575 1.85627 1.96241 1.96243 1.98280 1.98282 1.99311 1.99316 2.01730 2.01732 2.03996 2.10821 2.13970 2.14004 2.14007 2.16714 2.16717 2.20225 2.20229 2.21109 2.21112 2.27182 2.27185 2.31753 2.42320 2.42464 2.42674 2.42675 2.44734 2.44736 2.46542 2.46542 2.58535 2.58536 2.61120 2.61123 2.66808 2.68838 2.69440 2.69444 2.70879 2.70882 2.77590 2.77595 2.80199 2.80203 3.10740 3.11047 3.37296 3.37300 3.38909 3.38914 4.08075 4.11427 4.11428 4.17735 4.17735 4.17998 4.18000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C H H H H H H H H H H Fe 0.004655 0.005069 0.004876 0.004716 0.004771 0.004700 0.005063 0.004767 0.004668 0.004888 0.036309 0.036248 0.036304 0.036328 0.036312 0.036248 0.036309 0.036303 0.036329 0.036312 -0.411176 -0.00000 -0.0000 0.0001 -0.0002 0.0002 -80.1627 -66.1330 -66.1319 0.0022 -0.0033 0.0012 -9.3535 4.6762 4.6773 0.0022 -0.0033 0.0012 -0.0000 0.0001 -0.0002 -0.0000 -0.0007 0.0019 0.0000 0.0000 -0.0001 -0.0000 -1131.8749 -375.4637 -375.4499 0.0108 -0.0210 0.0107 0.0018 -0.0176 0.0010 -228.2460 -228.2381 -125.1575 0.0029 -0.0028 -0.0006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C2-12 MAHIKAL 2021-03-22T00:00:00.000 0 TCp-full 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1650.5958876 RMSD=2.716e-09 Dipole=-0.0000008,0.0000719,-0.0000272 Quadrupole=-6.9541163,3.4762123,3.477904,0.0036039,-0.0000691,-0.0004907 PG=C01 [X(C10H10Fe1)] 0 -1.6295935667 -1.1695992064 -0.3583282779 0 -1.6294436222 -0.020468333 -1.2232248669 0 -1.6296094852 -0.7021165071 1.0018079451 0 -1.629261276 1.1571836816 -0.3976051209 0 -1.6293857448 0.7358997424 0.9775294998 0 1.6293768448 -1.157031861 0.3978383466 0 1.6295084649 0.0207879132 1.2232191483 0 1.6294429481 -0.7360265598 -0.9773819125 0 1.6295685759 1.1697431882 0.3580892216 0 1.6295799061 0.7019847076 -1.0019518655 0 -1.6116863089 2.1903455702 -0.7528076346 0 -1.6120909429 -0.0390019698 -2.3155765963 0 -1.6119091481 1.3929501749 1.8503947338 0 -1.61239446 -1.3292777994 1.8963865311 0 -1.6123878142 -2.2141656404 -0.6784273031 0 1.6121893352 0.0395376442 2.3155677222 0 1.6118950338 -2.1901229229 0.7532513928 0 1.6119901226 -1.3932587129 -1.8501107744 0 1.6122868548 1.3289607703 -1.8966588144 0 1.6122910421 2.2143723622 0.6779795835 0 0.0000182406 -0.000005242 0.0000160414 Gaussian 16 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 57 C1[X(C10H10Fe)] RTPSSTPSS def2TZVP/Gen SP #p tpsstpss/def2tzvp/gen scf=(maxcycle=128,xqc) scrf(smd,solvent=acetonitrile) geom=check guess=read empiricaldispersion=gd3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; NProcShared=20 LindaWorkers=c2-12-ib mem=78GB chk=/cluster/work/users/mahikal/chkfile/TCp-full.chk #p tpsstpss/def2tzvp/gen scf=(maxcycle=128,xqc) scrf(smd,solvent=aceto 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=2,74=2523,82=7,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TCp-full 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 56 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 55.9349393 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 25.2200000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 472 A 415 A 415 692 472 48 48 919.4926426724 21 21 21 1.00e+00 60 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0187733689 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.438245 0.000000 1.438232 2.327104 0.000000 2.327114 1.438232 2.327091 0.000000 2.327110 2.327104 1.438221 1.438220 0.000000 3.345569 3.813074 3.345552 4.075174 3.812973 0.000000 3.813143 4.075237 3.345663 3.812879 3.345466 1.438233 0.000000 3.345524 3.345565 3.813104 3.813075 4.075317 1.438220 2.327104 0.000000 4.075281 3.812915 3.813197 3.345326 3.345551 2.327115 1.438245 2.327110 0.000000 3.813042 3.345465 4.075398 3.345517 3.813182 2.327092 2.327104 1.438221 1.438231 0.000000 3.383070 2.260377 3.383095 1.092658 2.260485 4.799314 4.372300 4.372529 3.575116 3.575346 0.000000 2.260393 1.092647 3.383056 2.260480 3.383093 4.372611 4.799439 3.575493 4.372403 3.575346 2.722542 0.000000 3.383109 3.383075 2.260468 2.260396 1.092664 4.372444 3.575327 4.799503 3.575468 4.372707 2.722591 4.405202 0.000000 2.260427 3.383083 1.092657 3.383072 2.260430 3.575527 3.575719 4.372642 4.372847 4.799666 4.405222 4.405161 2.722617 0.000000 1.092647 2.260399 2.260482 3.383067 3.383100 3.575600 4.372776 3.575435 4.799530 4.372523 4.405139 2.722424 4.405250 2.722626 0.000000 4.372744 4.799462 3.575650 4.372350 3.575343 2.260478 1.092647 3.383092 2.260396 3.383057 4.943104 5.643549 3.527453 3.528074 4.943792 0.000000 3.575518 4.372658 3.575373 4.799378 4.372392 1.092658 2.260378 2.260486 3.383070 3.383096 5.643420 4.943593 4.943182 3.527585 3.527929 2.722539 0.000000 3.575375 3.575532 4.372538 4.372670 4.799519 2.260394 3.383074 1.092664 3.383110 2.260471 4.943519 3.527799 5.643601 4.943379 3.527512 4.405200 2.722588 0.000000 4.372534 3.575373 4.799612 3.575514 4.372770 3.383071 3.383083 2.260429 2.260429 1.092657 3.527660 3.527524 4.943677 5.643757 4.943315 4.405163 4.405221 2.722617 0.000000 4.799481 4.372406 4.372721 3.575219 3.575483 3.383066 2.260397 3.383101 1.092647 2.260483 3.527288 4.943249 3.527713 4.943740 5.643611 2.722426 4.405138 4.405252 2.722630 0.000000 2.037645 2.037617 2.037703 2.037582 2.037657 2.037592 2.037620 2.037660 2.037636 2.037695 2.821697 2.821770 2.821797 2.821890 2.821816 2.821779 2.821724 2.821804 2.821868 2.821795 0.000000 C10H10Fe 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 0 175.952 AuxInfo=1/0/N:1,2,3,4,5;6,7,8,9,10;21/E:2*(1,2,3,4,5);/CRV:2*1.3,2.3,3.3,4.3,5.3;/rA:21CCCCCCCCCCHHHHHHHHHHFe/rB:s1;s1;s2;s3s4;;s6;s6;s7;s8s9;s4;s2;s5;s3;s1;s7;s6;s8;s10;s9;s1s2s3s4s5s6s7s8s9s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1627895 1.0947231 1.0947193 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 471 468 468 471 471 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1651.87356737122 -1651.89911270207 -0.025545330844 -1652.07356669743 -0.174453995368 -1652.07696747492 -0.003400777483 -1652.07920621703 -0.002238742109 -1652.07933989454 -0.000133677511 -1652.07938312156 -0.000043227024 -1652.07938322564 -0.000000104076 -1652.07938322942 -0.000000003782 -1652.07938322946 -0.000000000042 -1652.07938323 10 1.647971265673e+03 -5.746110561560e+03 1.526590179048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10468982784 LenX= 10468522617 LenY= 10468299361 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT1551.400S 2021-03-22T22:57:36.000 -255.16291 -29.84457 -25.74183 -25.71281 -25.71281 -9.98977 -9.98977 -9.98959 -9.98959 -9.98959 -9.98959 -9.98930 -9.98930 -9.98930 -9.98929 -3.33821 -2.13662 -2.09629 -2.09628 -0.82133 -0.80385 -0.65102 -0.65101 -0.65098 -0.65097 -0.49560 -0.49559 -0.48721 -0.48720 -0.48560 -0.47079 -0.37289 -0.36428 -0.36427 -0.35296 -0.35295 -0.33373 -0.33371 -0.33285 -0.33283 -0.32072 -0.23821 -0.23820 -0.22697 -0.22695 -0.20347 -0.16541 -0.16540 -0.03107 -0.03107 0.02345 0.02812 0.02812 0.03522 0.03523 0.06996 0.06997 0.07075 0.08711 0.08713 0.09733 0.10998 0.10999 0.12075 0.12076 0.14086 0.15750 0.17050 0.17051 0.17273 0.17275 0.18059 0.18061 0.20159 0.20160 0.20805 0.20807 0.22599 0.22601 0.22747 0.22748 0.25681 0.31122 0.31122 0.31703 0.32463 0.32464 0.32651 0.33236 0.33237 0.34189 0.35437 0.36750 0.39392 0.39393 0.39469 0.39469 0.39932 0.39970 0.39971 0.41014 0.41015 0.43324 0.43325 0.43492 0.43493 0.45470 0.46812 0.48164 0.48168 0.48912 0.48914 0.50764 0.50767 0.52986 0.52987 0.53165 0.53166 0.53865 0.53867 0.53885 0.55932 0.59227 0.60901 0.60903 0.62342 0.62343 0.64398 0.69452 0.69457 0.70108 0.70108 0.71984 0.71985 0.77357 0.77360 0.80515 0.80588 0.85558 0.86982 0.86983 0.89283 0.89284 0.89398 0.91138 0.91142 0.96337 0.96338 0.98123 0.98127 1.00615 1.00616 1.01553 1.06336 1.06338 1.06992 1.06992 1.07209 1.07209 1.10724 1.11924 1.11925 1.14377 1.14378 1.14560 1.14562 1.19161 1.19163 1.22950 1.22952 1.25194 1.25195 1.25691 1.27051 1.27306 1.27337 1.27339 1.34606 1.34607 1.36318 1.38815 1.38817 1.39136 1.39139 1.40826 1.44502 1.45284 1.45285 1.45911 1.45913 1.48271 1.48272 1.50976 1.53374 1.53375 1.57098 1.60761 1.60762 1.61978 1.61978 1.66338 1.70430 1.70433 1.71777 1.71781 1.73014 1.81905 1.81907 1.82328 1.82332 1.88814 1.93458 1.93463 1.93586 1.93592 1.95481 1.96756 1.96758 1.98352 2.07368 2.07376 2.11177 2.11179 2.12352 2.12354 2.15185 2.15187 2.16747 2.16749 2.20749 2.20753 2.24927 2.24928 2.32503 2.32508 2.34793 2.34793 2.39048 2.39049 2.41306 2.43148 2.43149 2.48063 2.48355 2.49288 2.49290 2.50366 2.53968 2.53968 2.54095 2.54097 2.54384 2.54386 2.61566 2.61566 2.62072 2.62073 2.64871 2.64875 2.65183 2.65187 2.66999 2.71019 2.71021 2.72412 2.74374 2.76732 2.76734 2.78822 2.79478 2.79480 2.79535 2.79536 2.81815 2.83289 2.84769 2.88173 2.88175 2.93494 2.93495 2.97993 2.98767 2.98768 2.98827 2.98830 3.00442 3.00445 3.01845 3.01846 3.05157 3.05158 3.07227 3.07415 3.07417 3.11851 3.12577 3.12580 3.12613 3.16712 3.17503 3.17507 3.18664 3.24723 3.24726 3.27220 3.27962 3.27963 3.29195 3.29196 3.30157 3.30159 3.30869 3.30869 3.33268 3.33269 3.34230 3.37862 3.37866 3.39242 3.39490 3.41782 3.41785 3.42012 3.42015 3.42419 3.42420 3.46296 3.46301 3.53015 3.53017 3.56333 3.56334 3.58579 3.58582 3.62041 3.65865 3.65868 3.72252 3.78483 3.78485 3.87827 3.87828 3.87845 3.90678 3.90679 3.94792 3.94796 4.01930 4.01932 4.05989 4.05995 4.07931 4.09463 4.09466 4.11029 4.11031 4.12757 4.12765 4.13155 4.13156 4.14433 4.14436 4.14920 4.14922 4.18812 4.25144 4.25147 4.28137 4.28140 4.28230 4.28236 4.28841 4.28844 4.29934 4.35959 4.39368 4.42646 4.49047 4.53711 4.53713 4.57200 4.57208 4.70524 4.70525 4.74348 4.74352 4.76182 4.76185 4.87327 4.87327 5.05498 5.05504 5.06162 5.06164 5.07076 5.07079 5.09095 5.22837 5.24196 5.26622 5.26632 5.27203 5.27211 5.34063 5.75185 22.32758 22.38519 22.38834 22.38835 22.57036 22.57037 22.58946 22.58949 22.72942 22.72947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C H H H H H H H H H H Fe -0.145272 -0.144479 -0.144761 -0.144850 -0.144851 -0.144878 -0.144490 -0.144857 -0.145250 -0.144738 0.132474 0.132430 0.132479 0.132518 0.132549 0.132430 0.132474 0.132479 0.132519 0.132550 0.123523 -0.00000 -0.0000 0.0001 -0.0002 0.0002 -82.4069 -65.7979 -65.7968 0.0019 -0.0042 0.0013 -11.0731 5.5360 5.5371 0.0019 -0.0042 0.0013 -0.0000 0.0001 -0.0002 -0.0000 -0.0007 0.0020 0.0000 0.0000 -0.0001 -0.0000 -1163.4469 -374.1773 -374.1643 0.0100 -0.0272 0.0105 0.0027 -0.0230 0.0004 -233.0909 -233.0821 -124.7286 0.0032 -0.0045 -0.0015 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-C2-12 MAHIKAL 2021-03-22T00:00:00.000 0 TCp-full 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1652.0793832 RMSD=7.890e-09 Dipole=-0.0000008,0.0000711,-0.0000265 Quadrupole=-8.2325578,4.1153228,4.117235,0.0041128,-0.000563,-0.0004885 PG=C01 [X(C10H10Fe1)] 0 -1.6295935667 -1.1695992064 -0.3583282779 0 -1.6294436222 -0.020468333 -1.2232248669 0 -1.6296094852 -0.7021165071 1.0018079451 0 -1.629261276 1.1571836816 -0.3976051209 0 -1.6293857448 0.7358997424 0.9775294998 0 1.6293768448 -1.157031861 0.3978383466 0 1.6295084649 0.0207879132 1.2232191483 0 1.6294429481 -0.7360265598 -0.9773819125 0 1.6295685759 1.1697431882 0.3580892216 0 1.6295799061 0.7019847076 -1.0019518655 0 -1.6116863089 2.1903455702 -0.7528076346 0 -1.6120909429 -0.0390019698 -2.3155765963 0 -1.6119091481 1.3929501749 1.8503947338 0 -1.61239446 -1.3292777994 1.8963865311 0 -1.6123878142 -2.2141656404 -0.6784273031 0 1.6121893352 0.0395376442 2.3155677222 0 1.6118950338 -2.1901229229 0.7532513928 0 1.6119901226 -1.3932587129 -1.8501107744 0 1.6122868548 1.3289607703 -1.8966588144 0 1.6122910421 2.2143723622 0.6779795835 0 0.0000182406 -0.000005242 0.0000160414