Gaussian 09 GINC-KIMIK2152 CBGUSER 000150009 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.20999999999987 0 1 AuxInfo=1/0/N:19,20,17,13,14,15,10,11,12,16,18,8,9,5,4,7,2,3,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s5s6;s2;s3;s4;s8;s9s11;s8;s5;s7;s9;s10s13;s1s16;s14;s15s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25408.inp" -scrdir="/scratch/" chk=000150009.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150009 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 6 18 3 4 8 6 9 5 10 7 14 7 15 11 13 12 16 17 21 12 22 23 17 24 19 25 20 26 18 27 28 29 20 30 31 1.3521 1.3495 1.4154 1.415 1.4224 1.4084 1.4174 1.4327 1.4174 1.4234 1.4194 1.4066 1.4143 1.3988 1.3969 1.3977 1.3912 1.3946 1.0867 1.3913 1.0882 1.088 1.3859 1.0877 1.3952 1.087 1.3926 1.0891 1.3761 1.0852 1.0862 1.0848 1.3816 1.0859 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 6 2 2 5 4 4 7 1 1 3 5 5 6 2 2 11 3 3 12 4 4 17 8 8 12 9 9 11 8 8 17 5 5 19 7 7 20 9 9 18 10 10 13 1 1 16 14 14 20 15 15 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 4 8 8 6 9 9 5 10 10 7 14 14 3 7 7 6 15 15 11 13 13 12 16 16 17 21 21 12 22 22 11 23 23 17 24 24 19 25 25 20 26 26 18 27 27 13 28 28 16 29 29 20 30 30 19 31 31 119.619 120.1445 119.1343 120.7213 121.3656 119.7912 118.8432 119.0093 116.8978 124.0929 119.5644 123.0856 117.35 120.3547 120.9229 118.7223 121.1939 118.8032 120.0029 120.0151 120.0128 119.9721 119.9873 119.6417 120.371 122.2978 121.3321 116.3701 120.6272 120.7477 118.6251 120.445 120.8022 118.7529 120.1169 120.971 118.9122 122.5458 121.26 116.1942 122.1803 120.8136 117.0061 117.6634 122.0973 120.2393 119.9535 119.9503 120.0962 123.8779 115.1551 120.967 119.6598 120.0526 120.2876 119.461 120.1782 120.3609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 18 6 6 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 5 5 4 4 14 14 4 4 7 7 1 1 3 3 5 5 6 6 2 2 13 13 2 2 11 11 3 3 16 16 3 3 12 12 4 4 21 21 8 8 22 22 8 8 24 24 5 5 25 25 7 7 26 26 9 9 27 27 14 14 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 6 6 18 18 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 3 7 16 29 6 9 6 9 5 10 5 10 11 13 11 13 1 7 1 7 12 16 12 16 7 14 7 14 17 21 17 21 6 15 6 15 19 25 19 25 5 15 5 15 20 26 20 26 12 22 12 22 17 24 17 24 11 23 11 23 18 27 18 27 13 28 13 28 9 23 9 23 10 28 10 28 20 30 20 30 19 31 19 31 1 29 1 29 15 31 15 31 0.0098 -179.9952 -0.0101 179.9947 0.0 180.0 180.0 0.0 0.0 -179.9955 180.0 0.0045 0.0 180.0 180.0 0.0 179.9951 0.0 -0.0049 180.0 0.0047 180.0 -179.9953 0.0 0.0 180.0 179.9951 -0.0049 -0.0095 179.9942 179.9953 -0.001 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 -179.9951 0.0049 0.0 180.0 0.0 179.9939 180.0 -0.0061 -0.0048 180.0 179.9952 0.0 0.0 180.0 180.0 0.0 -0.0096 -179.9999 179.9952 0.0048 0.0 -179.9938 179.9952 0.0015 0.0097 179.9989 -179.9938 -0.0046 0.0096 -179.9998 -179.9951 -0.0045 -0.0047 -179.9939 179.9953 0.0061 0.0 180.0 180.0 0.0 0.0 -179.9939 -179.9941 0.012 0.0051 180.0 179.999 -0.0061 0.0 179.9939 180.0 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 9304 LenP2D= 31454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.22D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01769 0.01791 0.01823 0.01873 0.01887 0.01924 0.01947 0.01991 0.01995 0.02004 0.02011 0.02017 0.02025 0.02049 0.02054 0.02139 0.02144 0.02168 0.02182 0.02190 0.02193 0.02219 0.02226 0.02226 0.02271 0.02295 0.02357 0.02391 0.12528 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16051 0.16291 0.21896 0.22059 0.22204 0.22439 0.22752 0.23582 0.24307 0.24486 0.24840 0.24901 0.25000 0.25125 0.26201 0.32482 0.34913 0.34995 0.35043 0.35092 0.35178 0.35206 0.35267 0.35299 0.35333 0.35404 0.35429 0.36198 0.37160 0.39254 0.39557 0.40421 0.41108 0.41833 0.42301 0.42422 0.43958 0.44662 0.45023 0.45123 0.45412 0.45627 0.45929 0.46262 0.46920 0.47554 0.48574 0.49228 0.53674 0.54571 RFO step: Lambda=-2.22999040D-06. 1 2 0.00093006 0.00000036 0.00000024 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 R31 R32 R33 R34 R35 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 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 2.59097 2.58105 2.72115 2.71959 2.72760 2.71765 2.72228 2.78756 2.67993 2.71478 2.69604 2.78004 2.68993 2.73616 2.68592 2.73173 2.68703 2.67130 2.06657 2.61208 2.07224 2.07104 2.65700 2.07131 2.65181 2.06723 2.64903 2.06565 2.65962 2.06940 2.06980 2.07115 2.68592 2.07053 2.06984 2.05916 2.10684 2.07628 2.10007 2.10959 2.10605 2.06755 2.08013 2.06181 2.14125 2.09240 2.13136 2.05943 2.13816 2.06650 2.07853 2.09889 2.09487 2.08943 2.08099 2.08506 2.11713 2.07832 2.05971 2.14515 2.11991 2.09779 2.06549 2.12187 2.06106 2.10026 2.10287 2.07249 2.10783 2.09493 2.08433 2.10393 2.11914 2.09416 2.06989 2.10836 2.04950 2.12532 2.07987 2.10250 2.10081 2.10459 2.08488 2.09372 2.16192 2.01764 2.10362 2.09663 2.09054 2.09602 2.08795 2.09791 2.09733 0.00001 -3.14159 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14158 -3.14159 0.00000 3.14158 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00020 -0.00019 0.00001 -0.00014 -0.00010 -0.00030 -0.00021 0.00013 0.00020 -0.00023 0.00027 -0.00028 0.00016 0.00000 -0.00014 0.00002 -0.00022 -0.00001 -0.00010 0.00005 -0.00005 -0.00004 0.00000 -0.00004 -0.00006 -0.00013 -0.00023 0.00004 -0.00002 -0.00007 -0.00006 -0.00007 -0.00003 -0.00003 -0.00004 -0.00007 -0.00005 -0.00003 0.00007 0.00007 -0.00007 0.00000 -0.00008 -0.00015 0.00022 -0.00002 0.00020 -0.00018 0.00010 -0.00011 0.00000 0.00007 0.00018 -0.00025 0.00013 0.00007 -0.00021 0.00014 -0.00002 -0.00013 0.00008 0.00007 -0.00014 -0.00013 0.00005 0.00008 -0.00005 0.00001 0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00010 -0.00009 -0.00006 0.00009 -0.00003 -0.00001 0.00006 -0.00005 -0.00007 0.00002 0.00004 -0.00001 -0.00013 0.00015 0.00006 0.00005 -0.00012 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00006 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 2.59067 2.58080 2.72118 2.71925 2.72730 2.71681 2.72176 2.78793 2.68035 2.71416 2.69670 2.77969 2.69036 2.73634 2.68562 2.73193 2.68657 2.67131 2.06629 2.61212 2.07212 2.07092 2.65701 2.07117 2.65165 2.06689 2.64850 2.06574 2.65959 2.06919 2.06964 2.07097 2.68591 2.07044 2.06972 2.05883 2.10678 2.07612 2.10029 2.10981 2.10581 2.06756 2.07988 2.06133 2.14198 2.09239 2.13196 2.05884 2.13854 2.06622 2.07843 2.09908 2.09564 2.08847 2.08155 2.08531 2.11633 2.07883 2.05964 2.14472 2.12027 2.09820 2.06472 2.12139 2.06101 2.10079 2.10268 2.07229 2.10821 2.09485 2.08465 2.10369 2.11906 2.09471 2.06942 2.10797 2.04985 2.12537 2.07994 2.10282 2.10043 2.10433 2.08493 2.09392 2.16187 2.01682 2.10450 2.09695 2.09096 2.09527 2.08792 2.09853 2.09674 0.00000 -3.14159 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000084 0.004618 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.003216e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 6 18 3 4 8 6 9 5 10 7 14 7 15 11 13 12 16 17 21 12 22 23 17 24 19 25 20 26 18 27 28 29 20 30 31 1.3711 1.3658 1.44 1.4391 1.4434 1.4381 1.4406 1.4751 1.4182 1.4366 1.4267 1.4711 1.4235 1.4479 1.4213 1.4456 1.4219 1.4136 1.0936 1.3823 1.0966 1.0959 1.406 1.0961 1.4033 1.0939 1.4018 1.0931 1.4074 1.0951 1.0953 1.096 1.4213 1.0957 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 3 3 4 2 2 6 2 2 5 4 4 7 1 1 3 5 5 6 2 2 11 3 3 12 4 4 17 8 8 12 9 9 11 8 8 17 5 5 19 7 7 20 9 9 18 10 10 13 1 1 16 14 14 20 15 15 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 18 4 8 8 6 9 9 5 10 10 7 14 14 3 7 7 6 15 15 11 13 13 12 16 16 17 21 21 12 22 22 11 23 23 17 24 24 19 25 25 20 26 26 18 27 27 13 28 28 16 29 29 20 30 30 19 31 31 117.9809 120.7128 118.962 120.3252 120.8707 120.6675 118.4618 119.1825 118.1332 122.6843 119.8855 122.1181 117.9964 122.5074 118.4015 119.0911 120.2575 120.0271 119.7154 119.2322 119.465 121.3028 119.0789 118.013 122.9081 121.4619 120.1943 118.3438 121.574 118.0902 120.3359 120.4854 118.7449 120.7698 120.0306 119.4233 120.5462 121.4176 119.9864 118.596 120.8002 117.4278 121.7721 119.1679 120.4645 120.3676 120.5841 119.4548 119.9611 123.8691 115.6021 120.5288 120.1281 119.779 120.0929 119.6307 120.2013 120.1681 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 18 18 6 6 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 5 5 4 4 14 14 4 4 7 7 1 1 3 3 5 5 6 6 2 2 13 13 2 2 11 11 3 3 16 16 3 3 12 12 4 4 21 21 8 8 22 22 8 8 24 24 5 5 25 25 7 7 26 26 9 9 27 27 14 14 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 6 6 18 18 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 3 7 16 29 6 9 6 9 5 10 5 10 11 13 11 13 1 7 1 7 12 16 12 16 7 14 7 14 17 21 17 21 6 15 6 15 19 25 19 25 5 15 5 15 20 26 20 26 12 22 12 22 17 24 17 24 11 23 11 23 18 27 18 27 13 28 13 28 9 23 9 23 10 28 10 28 20 30 20 30 19 31 19 31 1 29 1 29 15 31 15 0.0006 -179.9999 -0.0004 180.0001 -0.0001 179.9998 -179.9998 0.0001 0.0004 -179.9992 -179.9999 0.0004 -0.0003 179.9995 180.0 -0.0002 179.9993 -0.0001 -0.0006 180.0 0.0003 -179.9997 180.0001 0.0002 -0.0004 179.9996 179.9992 -0.0007 -0.0005 179.9997 179.9999 0.0 0.0002 180.0001 -179.9999 0.0 -180.0002 -0.0002 -0.0001 179.9999 -179.9994 0.0007 0.0001 -179.9998 0.0001 180.0001 180.0 0.0 0.0002 -179.9999 -179.9996 0.0003 -0.0001 -180.0 179.9997 -0.0002 -0.0004 179.9998 179.9995 -0.0003 0.0 -180.0 -179.9999 0.0001 0.0003 180.0002 -179.9999 0.0 0.0002 -180.0 180.0002 0.0001 0.0 -179.9999 -180.0001 0.0 0.0001 180.0001 -179.9999 0.0001 -0.0001 179.9997 179.9999 -0.0003 0.0001 -180.0004 180.0001 -0.0004 0.0 -179.9998 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,13,14,15,10,11,12,16,18,8,9,5,4,7,2,3,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s5s6;s2;s3;s4;s8;s9s11;s8;s5;s7;s9;s10s13;s1s16;s14;s15s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693484 0.000000 2.395079 1.415401 0.000000 4.211151 1.414958 2.452945 0.000000 3.702723 2.453762 2.820688 1.432704 0.000000 1.352086 2.462140 1.408403 2.859113 2.465438 0.000000 2.400263 2.821182 2.422009 2.467990 1.423370 1.406587 0.000000 4.841678 1.422372 2.446796 2.466083 3.764872 3.748212 4.243126 0.000000 2.776488 2.450731 1.417444 3.745775 4.238124 2.432872 3.713342 2.812165 0.000000 5.626171 2.413681 3.721115 1.417423 2.517606 4.274595 3.794617 2.783143 4.863776 0.000000 5.019800 2.443421 2.811302 3.739909 4.896940 4.219283 5.068720 1.398801 2.420767 4.181942 0.000000 4.174187 2.819321 2.437869 4.234279 5.085743 3.713388 4.859770 2.423905 1.397722 5.036813 1.391305 0.000000 6.099933 2.441730 3.725524 2.843935 4.276143 4.903171 5.107736 1.396875 4.208984 2.407436 2.420787 3.696699 0.000000 4.828342 3.776612 4.238380 2.507539 1.419442 3.732800 2.428422 4.971970 5.655506 3.002122 6.203503 6.487684 5.209972 0.000000 2.809349 4.235366 3.720012 3.752732 2.442520 2.442973 1.414270 5.657389 4.875798 4.959249 6.451040 6.128243 6.490279 2.756979 0.000000 2.405242 3.718894 2.427978 4.880890 5.069625 2.785032 4.191564 4.203350 1.391186 6.114459 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214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15964 0.83039 0.88009 0.73236 1.13533 0.98379 0.83888 0.15339 -0.02882 0.27976 1.17422 0.81358 0.74860 0.47131 0.93372 0.93330 0.78817 -0.01536 0.00496 0.20996 1.17420 0.81356 0.74980 0.44062 0.93772 0.93703 0.79155 -0.05691 -0.07786 0.21632 1.17426 0.81369 0.75300 0.42643 0.92975 0.93283 0.77938 -0.21450 -0.12489 0.21313 1.17428 0.81369 0.75173 0.45144 0.92869 0.92721 0.78044 -0.09104 -0.22999 0.21065 1.17425 0.81362 0.76419 0.36068 0.95806 0.89373 0.78223 0.49764 0.07409 0.21836 1.17425 0.81366 0.75467 0.42379 0.93844 0.92973 0.78664 -0.06540 -0.48492 0.21240 1.17425 0.81375 0.75897 0.37227 0.93356 0.94445 0.78093 -0.34848 -0.13996 0.20018 1.17426 0.81374 0.76169 0.35613 0.94149 0.94925 0.76619 -0.29606 -0.15291 0.19706 1.17433 0.81396 0.75082 0.55018 0.94533 0.92894 0.75716 0.19335 0.08022 0.24197 1.17434 0.81391 0.75208 0.56739 0.94235 0.94206 0.74785 0.13389 0.17542 0.24265 1.17432 0.81394 0.74900 0.57206 0.93685 0.94042 0.76264 0.11976 0.19271 0.24489 1.17433 0.81394 0.75216 0.55797 0.94905 0.93162 0.75879 0.20381 0.08555 0.24366 1.17432 0.81396 0.74977 0.54734 0.92120 0.94713 0.76498 0.03027 0.21418 0.24642 1.17435 0.81393 0.75496 0.55356 0.91845 0.97263 0.73487 0.09284 0.24421 0.21930 1.17428 0.81394 0.75067 0.53544 0.95050 0.93636 0.77322 0.15361 0.03556 0.24587 1.17435 0.81404 0.75295 0.52533 0.92810 0.95088 0.75602 -0.03179 0.15607 0.24059 1.17435 0.81407 0.76631 0.48746 0.90036 0.95870 0.75714 0.15857 0.17676 0.22144 1.17437 0.81404 0.75578 0.51755 0.94178 0.93730 0.75173 0.11354 0.01751 0.23897 1.17436 0.81407 0.75428 0.52094 0.94839 0.93222 0.75501 0.12015 -0.02306 0.24258 0.52230 0.23728 0.51949 0.23666 0.51923 0.23360 0.51994 0.23198 0.52280 0.24158 0.51423 0.18524 0.51817 0.23758 0.52038 0.24259 0.52315 0.22991 0.52073 0.24349 0.52084 0.23747 -1.6709 -1.8595 0.0000 2.4999 -94.5434 -101.4732 -120.8744 -5.1456 0.0002 0.0013 11.0869 4.1572 -15.2441 -5.1456 0.0002 0.0013 0.1239 -20.5029 0.0018 -21.9917 -3.8108 0.0030 -1.4320 4.4190 -0.0006 -0.0006 -3102.7984 -2432.6385 -133.3839 4.0916 0.0155 -53.7242 0.0169 0.0083 -0.0050 -934.3899 -695.6106 -524.7655 0.0043 -0.0002 2.8089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,13,14,15,10,11,12,16,18,8,9,5,4,7,2,3,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s5s6;s2;s3;s4;s8;s9s11;s8;s5;s7;s9;s10s13;s1s16;s14;s15s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770016 0.000000 2.463199 1.439973 0.000000 4.283572 1.439143 2.502294 0.000000 3.754185 2.513424 2.894270 1.475111 0.000000 1.371083 2.503361 1.438117 2.912896 2.521489 0.000000 2.441905 2.892658 2.507922 2.520233 1.436600 1.471131 0.000000 4.947039 1.443386 2.483902 2.500424 3.841321 3.809498 4.335919 0.000000 2.863604 2.502969 1.440567 3.820886 4.334707 2.473468 3.818090 2.873772 0.000000 5.701016 2.450917 3.778546 1.418157 2.538987 4.330043 3.832997 2.836616 4.953671 0.000000 5.131216 2.494199 2.847757 3.815304 5.007144 4.285302 5.187470 1.447915 2.455137 4.284386 0.000000 4.308805 2.877707 2.487790 4.316808 5.204814 3.793345 4.995705 2.470412 1.445571 5.133368 1.382255 0.000000 6.215294 2.474225 3.781717 2.869163 4.344046 4.977169 5.196019 1.421327 4.295098 2.449017 2.501019 3.767068 0.000000 4.896073 3.832951 4.320398 2.539520 1.426681 3.809452 2.454270 5.038726 5.760552 2.999483 6.310762 6.608196 5.257880 0.000000 2.829039 4.316090 3.806029 3.824117 2.477223 2.503294 1.423450 5.759296 4.976712 5.015253 6.573510 6.265965 6.590657 2.818748 0.000000 2.447219 3.781724 2.453810 4.955887 5.146008 2.793780 4.264882 4.294996 1.421913 6.207535 3.769664 2.518921 5.716245 6.526729 5.116661 0.000000 6.521618 2.835253 4.274981 2.470232 3.834944 5.177905 4.990026 2.448947 5.145180 1.413593 3.781914 4.919326 1.406024 4.412947 6.275705 6.524583 0.000000 1.365833 4.224284 2.784766 5.090293 4.866995 2.345762 3.688382 5.103851 2.439940 6.467202 4.894195 3.786396 6.488073 6.120497 4.194867 1.407411 7.059533 0.000000 5.091528 4.981336 5.168981 3.826907 2.468158 4.304451 2.833421 6.289658 6.570185 4.402620 7.474367 7.596612 6.624893 1.403277 2.440363 7.097979 5.815957 6.426873 0.000000 4.230813 5.180077 4.964353 4.335383 2.860402 3.794570 2.456572 6.597238 6.242082 5.249591 7.590748 7.452049 7.203640 2.447772 1.401807 6.491717 6.625685 5.596628 1.421327 0.000000 6.345252 3.450866 4.678009 2.183358 2.780565 4.995925 4.205702 3.929731 5.940861 1.093580 5.377614 6.208097 3.425536 2.678333 5.170725 7.130852 2.159168 7.250386 4.024172 5.107120 0.000000 6.205782 3.476162 3.944161 4.685960 5.975645 5.381844 6.254323 2.189561 3.454226 4.906945 1.096582 2.155050 2.713982 7.219844 7.651117 4.669236 4.114059 5.884315 8.440614 8.633006 5.977815 0.000000 4.945763 3.973569 3.474404 5.412697 6.270153 4.664539 5.962351 3.468051 2.194208 6.204307 2.159100 1.095945 4.657935 7.682133 7.166288 2.754997 5.898057 4.151948 8.631836 8.408153 7.285485 2.496782 0.000000 7.122604 3.466701 4.660918 3.965251 5.440117 5.945230 6.263797 2.179963 4.926664 3.444480 2.726735 4.104493 1.096089 6.331401 7.667654 6.334962 2.178260 7.254926 7.707471 8.299565 4.328719 2.478365 4.811271 0.000000 5.880460 4.201141 4.977150 2.774158 2.189097 4.703958 3.452731 5.188961 6.403204 2.674284 6.567678 7.070952 5.106435 1.093929 3.912429 7.315394 4.029971 7.045894 2.152984 3.430203 1.989121 7.369693 8.164471 6.118750 0.000000 2.428677 4.912720 4.104606 4.676325 3.449983 2.673926 2.157432 6.329776 5.039047 5.956804 6.950470 6.429831 7.309952 3.911340 1.093094 4.869308 7.146541 3.726978 3.445140 2.184848 6.201501 8.045905 7.218209 8.357381 5.005172 0.000000 3.425229 4.685603 3.457089 5.946715 6.224103 3.888024 5.358926 4.961882 2.190878 7.135429 4.148894 2.775628 6.366052 7.613628 6.173062 1.095077 7.314207 2.176768 8.191543 7.558500 8.100924 4.870598 2.559395 6.845243 8.382695 5.850774 0.000000 7.598818 3.930480 5.370260 3.453852 4.709828 6.246462 5.960095 3.442197 6.214457 2.172697 4.668929 5.892680 2.171350 5.051832 7.183618 7.604573 1.095290 8.154762 6.439939 7.393237 2.471392 4.816217 6.821063 2.510098 4.460276 8.104521 8.369440 0.000000 2.088171 5.319215 3.880168 6.146368 5.808671 3.316684 4.529540 6.182306 3.440584 7.536518 5.886000 4.690985 7.574722 6.983809 4.769997 2.179255 8.154409 1.096004 7.131716 6.146039 8.288293 6.831202 4.880278 8.319951 7.958736 4.082558 2.517762 9.249545 0.000000 6.160928 5.954749 6.238068 4.705070 3.456103 5.400128 3.929093 7.201633 7.649738 5.047038 8.446302 8.640565 7.395071 2.167245 3.433558 8.193624 6.445364 7.505403 1.095677 2.186862 4.459953 9.377459 9.688144 8.453629 2.471057 4.356671 9.287101 6.930534 8.180339 0.000000 4.870055 6.247526 5.935135 5.430693 3.955709 4.672196 3.449242 7.673469 7.144913 6.321895 8.627584 8.413428 8.298845 3.439483 2.170142 7.246335 7.707314 6.214091 2.187368 1.095312 6.117709 9.682280 9.331803 9.394729 4.330497 2.528410 8.279545 8.450660 6.610155 2.521140 0.000000 0.5056366 0.3819611 0.2175913 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 9275 LenP2D= 31227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.36D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.137865169227 -784.215773965114 -0.077908795887 -784.331805330083 -0.116031364968 -784.335884536413 -0.004079206331 -784.352509599483 -0.016625063070 -784.353295005462 -0.000785405979 -784.353311848319 -0.000016842856 -784.353335832002 -0.000023983684 -784.353336932298 -0.000001100296 -784.353375681343 -0.000038749045 -784.353375748894 -0.000000067551 -784.353375903237 -0.000000154343 -784.353376103157 -0.000000199919 -784.353376116035 -0.000000012879 -784.353376116910 -0.000000000875 -784.353376116933 -0.000000000023 -784.353376116939 -0.000000000006 -784.353376116943 -0.000000000003 -784.353376117 18 7.817382394544e+02 -4.587941960662e+03 1.638931539431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312083013. IVT= 170460 IEndB= 170460 NGot= 2818572288 MDV= 2512033948 LenX= 2512033948 LenY= 2511984223 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. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57375862e-01 -7.31570083e-01 1.52626289e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.021097266 0.013145507 0.000013865 0.000472274 0.001783000 0.000005967 -0.009047596 -0.005917967 0.000002298 -0.010972269 -0.022958381 -0.000009649 0.019948067 0.001212533 0.000001252 -0.025957195 0.018248429 -0.000014701 0.038383033 -0.009464310 0.000000350 0.006828757 -0.011336290 -0.000004106 0.000805175 0.003191004 0.000008900 0.015286063 -0.000024773 0.000011579 -0.023997116 0.033567271 0.000011574 -0.030334205 -0.029954352 -0.000017408 -0.008767701 -0.014278717 0.000004465 0.001316617 -0.009599051 -0.000001469 0.008884757 0.012066086 -0.000008547 -0.008325995 0.013140068 0.000009986 0.000836859 -0.007436883 -0.000016026 0.014776257 0.014390454 -0.000013483 -0.000571162 -0.023666755 0.000000361 0.002027178 0.021910794 0.000008052 0.006921113 -0.000033164 0.000000442 -0.003206344 -0.005094224 0.000000012 -0.002571938 0.005367190 0.000002423 -0.006630366 0.000672709 0.000000439 -0.004439006 -0.005473707 0.000000267 -0.007944462 0.003238532 0.000005869 -0.006045339 0.001784742 -0.000002063 0.000337287 -0.005968476 0.000003785 0.000831838 0.008138458 0.000000028 0.004832680 -0.004713436 0.000000674 0.005225475 0.004063707 -0.000005135 0.038383033 0.010964552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.371817112745 -784.371847677192 -0.000030564447 -784.371839119491 0.000008557702 -784.371850598837 -0.000011479346 -784.371851000085 -0.000000401248 -784.371851019331 -0.000000019247 -784.371851023551 -0.000000004220 -784.371851024365 -0.000000000814 -784.371851024403 -0.000000000037 -784.371851024428 -0.000000000025 -784.371851024422 0.000000000005 -784.371851024 11 7.803594177430e+02 -4.543375463415e+03 1.617458891440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312083013. IVT= 170460 IEndB= 170460 NGot= 2818572288 MDV= 2512033948 LenX= 2512033948 LenY= 2511984223 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. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V 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"/scratch/Gau-19752.inp" -scrdir="/scratch/" chk=000150009-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 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=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000150009 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000128 0.004575 0.001218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.289098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.1853107608 222 524 222 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,13,14,15,10,11,12,16,18,8,9,5,4,7,2,3,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s5s6;s2;s3;s4;s8;s9s11;s8;s5;s7;s9;s10s13;s1s16;s14;s15s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770016 0.000000 2.463198 1.439973 0.000000 4.283572 1.439143 2.502293 0.000000 3.754184 2.513423 2.894269 1.475111 0.000000 1.371083 2.503361 1.438116 2.912896 2.521488 0.000000 2.441905 2.892658 2.507921 2.520233 1.436599 1.471131 0.000000 4.947039 1.443386 2.483903 2.500424 3.841321 3.809498 4.335918 0.000000 2.863603 2.502969 1.440568 3.820886 4.334707 2.473469 3.818090 2.873772 0.000000 5.701016 2.450917 3.778546 1.418156 2.538987 4.330042 3.832996 2.836616 4.953671 0.000000 5.131216 2.494199 2.847757 3.815303 5.007143 4.285302 5.187470 1.447916 2.455137 4.284386 0.000000 4.308805 2.877707 2.487791 4.316808 5.204814 3.793346 4.995705 2.470413 1.445571 5.133369 1.382255 0.000000 6.215294 2.474225 3.781717 2.869163 4.344046 4.977169 5.196019 1.421327 4.295099 2.449018 2.501020 3.767069 0.000000 4.896073 3.832951 4.320397 2.539520 1.426681 3.809452 2.454269 5.038726 5.760552 2.999483 6.310762 6.608196 5.257879 0.000000 2.829038 4.316090 3.806028 3.824117 2.477223 2.503294 1.423451 5.759296 4.976712 5.015253 6.573510 6.265965 6.590657 2.818748 0.000000 2.447218 3.781724 2.453810 4.955887 5.146007 2.793780 4.264882 4.294996 1.421913 6.207535 3.769664 2.518921 5.716245 6.526728 5.116661 0.000000 6.521617 2.835253 4.274980 2.470232 3.834944 5.177904 4.990025 2.448946 5.145180 1.413594 3.781914 4.919326 1.406024 4.412947 6.275705 6.524582 0.000000 1.365834 4.224284 2.784766 5.090294 4.866995 2.345763 3.688383 5.103851 2.439940 6.467202 4.894194 3.786396 6.488073 6.120497 4.194867 1.407411 7.059533 0.000000 5.091528 4.981336 5.168980 3.826907 2.468158 4.304451 2.833421 6.289658 6.570185 4.402619 7.474366 7.596612 6.624893 1.403277 2.440363 7.097978 5.815957 6.426873 0.000000 4.230813 5.180078 4.964352 4.335383 2.860402 3.794569 2.456572 6.597238 6.242082 5.249591 7.590748 7.452049 7.203640 2.447772 1.401806 6.491716 6.625685 5.596628 1.421327 0.000000 6.345252 3.450866 4.678009 2.183358 2.780566 4.995925 4.205702 3.929731 5.940862 1.093580 5.377614 6.208098 3.425536 2.678333 5.170725 7.130852 2.159168 7.250387 4.024172 5.107121 0.000000 6.205782 3.476162 3.944162 4.685960 5.975645 5.381844 6.254322 2.189561 3.454226 4.906946 1.096583 2.155051 2.713982 7.219844 7.651117 4.669236 4.114058 5.884315 8.440614 8.633006 5.977816 0.000000 4.945763 3.973570 3.474405 5.412697 6.270153 4.664539 5.962351 3.468052 2.194208 6.204307 2.159100 1.095945 4.657935 7.682133 7.166288 2.754998 5.898056 4.151948 8.631836 8.408153 7.285485 2.496782 0.000000 7.122604 3.466701 4.660918 3.965251 5.440117 5.945230 6.263797 2.179963 4.926664 3.444481 2.726735 4.104493 1.096089 6.331401 7.667654 6.334962 2.178260 7.254926 7.707471 8.299565 4.328719 2.478365 4.811270 0.000000 5.880460 4.201141 4.977150 2.774158 2.189098 4.703958 3.452731 5.188961 6.403204 2.674284 6.567678 7.070953 5.106435 1.093929 3.912430 7.315394 4.029972 7.045895 2.152984 3.430204 1.989121 7.369693 8.164471 6.118750 0.000000 2.428676 4.912719 4.104606 4.676325 3.449983 2.673926 2.157432 6.329776 5.039047 5.956803 6.950470 6.429831 7.309952 3.911340 1.093094 4.869307 7.146541 3.726978 3.445140 2.184848 6.201501 8.045905 7.218209 8.357381 5.005172 0.000000 3.425229 4.685604 3.457090 5.946716 6.224103 3.888025 5.358927 4.961883 2.190878 7.135429 4.148894 2.775628 6.366053 7.613628 6.173063 1.095078 7.314207 2.176768 8.191543 7.558500 8.100925 4.870598 2.559396 6.845243 8.382696 5.850775 0.000000 7.598818 3.930479 5.370259 3.453851 4.709828 6.246461 5.960094 3.442196 6.214457 2.172697 4.668929 5.892680 2.171349 5.051832 7.183618 7.604573 1.095290 8.154762 6.439939 7.393237 2.471392 4.816217 6.821062 2.510098 4.460276 8.104520 8.369440 0.000000 2.088171 5.319215 3.880168 6.146369 5.808671 3.316685 4.529541 6.182307 3.440584 7.536518 5.886000 4.690985 7.574722 6.983809 4.769997 2.179255 8.154409 1.096004 7.131716 6.146040 8.288294 6.831202 4.880278 8.319951 7.958737 4.082558 2.517762 9.249545 0.000000 6.160928 5.954749 6.238067 4.705070 3.456104 5.400127 3.929093 7.201633 7.649739 5.047037 8.446302 8.640566 7.395071 2.167245 3.433558 8.193624 6.445364 7.505403 1.095677 2.186862 4.459953 9.377459 9.688144 8.453629 2.471057 4.356671 9.287101 6.930534 8.180339 0.000000 4.870056 6.247526 5.935135 5.430693 3.955710 4.672196 3.449243 7.673470 7.144914 6.321895 8.627584 8.413428 8.298845 3.439484 2.170143 7.246335 7.707314 6.214092 2.187368 1.095312 6.117710 9.682280 9.331803 9.394729 4.330497 2.528411 8.279546 8.450661 6.610156 2.521139 0.000000 C19H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,13,14,15,10,11,12,16,18,8,9,5,4,7,2,3,6,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:31N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s5s6;s2;s3;s4;s8;s9s11;s8;s5;s7;s9;s10s13;s1s16;s14;s15s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5056366 0.3819611 0.2175913 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 53103 LenC2= 9275 LenP2D= 31227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.36D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -784.179301515904 -784.248814719100 -0.069513203196 -784.343066646795 -0.094251927695 -784.351139593411 -0.008072946616 -784.370769257852 -0.019629664441 -784.371831635044 -0.001062377192 -784.371855828345 -0.000024193301 -784.371879033142 -0.000023204796 -784.371880421960 -0.000001388818 -784.371827887699 0.000052534261 -784.371827855965 0.000000031733 -784.371828149896 -0.000000293930 -784.371828376113 -0.000000226217 -784.371828389099 -0.000000012987 -784.371828389772 -0.000000000672 -784.371828389828 -0.000000000056 -784.371828389844 -0.000000000016 -784.371828389846 -0.000000000002 -784.371828390 18 7.803594836383e+02 -4.543375539542e+03 1.617458916753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312083377. IVT= 170824 IEndB= 170824 NGot= 2818572288 MDV= 2512033584 LenX= 2512033584 LenY= 2511983859 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. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. MDV= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921845. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.07D-14 1.04D-09 XBig12= 1.25D+03 2.74D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.07D-14 1.04D-09 XBig12= 2.31D+02 2.42D+00. 93 vectors produced by pass 2 Test12= 1.07D-14 1.04D-09 XBig12= 2.45D+00 1.43D-01. 93 vectors produced by pass 3 Test12= 1.07D-14 1.04D-09 XBig12= 1.18D-03 3.26D-03. 78 vectors produced by pass 4 Test12= 1.07D-14 1.04D-09 XBig12= 1.26D-07 3.05D-05. 19 vectors produced by pass 5 Test12= 1.07D-14 1.04D-09 XBig12= 1.23D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.04D-09 XBig12= 8.27D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 471 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.147 1.188 293.894 0.001 0.002 77.501 645.728 -4.448 748.341 0.003 0.006 120.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2226.200S Sun Sep 3 02:53:50 2017 -13.99581 -9.94796 -9.93568 -9.93318 -9.92831 -9.92783 -9.92715 -9.92616 -9.92484 -9.92137 -9.91899 -9.91791 -9.91679 -9.91608 -9.91537 -9.91504 -9.91034 -9.90890 -9.90695 -9.90053 -0.86745 -0.81177 -0.78639 -0.76139 -0.73369 -0.72119 -0.69248 -0.68239 -0.66348 -0.65937 -0.58855 -0.58644 -0.57957 -0.57203 -0.52910 -0.51391 -0.49352 -0.48747 -0.46633 -0.45400 -0.43029 -0.42143 -0.41423 -0.40769 -0.40515 -0.38578 -0.38169 -0.38003 -0.37640 -0.36991 -0.34693 -0.34378 -0.34107 -0.33779 -0.32792 -0.31783 -0.29913 -0.29772 -0.28929 -0.27598 -0.26895 -0.23612 -0.23249 -0.20676 -0.20422 -0.19782 -0.09639 -0.07269 -0.05767 -0.04821 -0.00817 -0.00204 0.02298 0.08322 0.08680 0.10049 0.10252 0.10514 0.11357 0.11616 0.12192 0.13173 0.13492 0.14526 0.15481 0.16393 0.17390 0.17474 0.19230 0.19827 0.20005 0.20562 0.21541 0.21793 0.22627 0.23172 0.23984 0.24794 0.24870 0.25899 0.26431 0.27093 0.27496 0.27882 0.28153 0.29496 0.30014 0.30775 0.30785 0.30809 0.31808 0.32748 0.33321 0.33486 0.33981 0.34830 0.35225 0.35387 0.36394 0.36773 0.37117 0.37483 0.37818 0.37886 0.38531 0.38701 0.38853 0.39963 0.40238 0.41052 0.41222 0.41908 0.42904 0.43498 0.44272 0.44383 0.45842 0.46140 0.47410 0.49222 0.49278 0.50491 0.51019 0.53578 0.53598 0.55509 0.56635 0.57165 0.58357 0.59332 0.59513 0.61076 0.61577 0.63082 0.63544 0.64638 0.65553 0.67194 0.68320 0.69052 0.70217 0.72928 0.73713 0.74249 0.77807 0.79188 0.85044 0.86180 0.86932 0.90561 0.90963 0.93530 0.94384 0.95068 0.98336 0.98502 0.98737 0.99766 0.99984 1.01176 1.01214 1.03682 1.09541 1.11546 1.12354 1.13817 1.17914 1.18060 1.19357 1.20573 1.21196 1.23383 1.25370 1.27431 1.29084 1.31172 1.37875 1.38979 1.41922 1.45065 1.50261 1.51268 22.23234 22.45302 22.47912 22.50470 22.53815 22.57742 22.59905 22.61531 22.62571 22.65846 22.68049 22.68910 22.71976 22.74450 22.74996 22.76657 22.78663 22.79821 22.82357 31.55247 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 22 23 24 25 26 27 28 29 30 31 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.016825 0.014586 0.102559 0.318311 0.233547 -0.504096 0.426444 0.463977 0.456287 -0.425358 -0.464995 -0.475216 -0.470710 -0.382965 -0.458837 -0.364645 -0.261378 -0.385516 -0.262593 -0.242977 0.234799 0.238623 0.243176 0.243696 0.229032 0.305412 0.237028 0.230414 0.240240 0.229196 0.235134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C C C C C C C C C C C C 0.016825 0.014586 0.102559 0.318311 0.233547 -0.504096 0.426444 0.463977 0.456287 -0.190559 -0.226371 -0.232040 -0.227014 -0.153932 -0.153425 -0.127617 -0.030964 -0.145277 -0.033397 -0.007844 0.00000 -6.72763074e-01 7.09778558e-01 6.81987295e-06 3.03146932e+02 1.18791876e+00 2.93893632e+02 1.13237244e-03 2.01736604e-03 7.75007586e+01 -7.5877 -5.6885 -0.0014 -0.0002 0.0012 7.3657 65.0304 99.3656 127.8280 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.0301 99.3655 127.8280 174.4152 228.3180 235.0311 279.0545 297.3744 331.6192 380.4748 402.1706 424.4505 435.8852 449.3029 492.7325 498.3731 530.7699 546.4261 566.5115 581.9235 602.9310 620.6840 642.4136 671.5122 707.8006 739.6787 767.7609 773.9465 790.4281 791.0669 800.7591 824.2085 867.8803 870.6180 881.3911 917.1668 944.8538 960.9464 965.5286 975.2177 977.5160 985.4582 993.3246 1013.6859 1034.9220 1066.8727 1075.7164 1084.7439 1105.9427 1157.9047 1164.1181 1175.3155 1206.6091 1236.2733 1239.6353 1266.8668 1274.1894 1308.9234 1329.7606 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