Gaussian 09 GINC-KIMIK2020 CBGUSER 000002746 EM64L-G09RevD.01 9-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17939999999987 0 1 AuxInfo=1/0/N:20,18,17,16,15,10,11,13,14,19,6,8,12,7,9,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s1s3s6;s6;s6;s5s7;s8s10;s8s11;s7;s12;s15;s16s17;s2s4;s19;s10;s11;s3;s13;s14;s15;s16;s4;s17;s18;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3703.inp" -scrdir="/scratch/" chk=000002746.chk nprocshared=4 mem=4GB #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 000002746 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 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R36 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 20 9 19 7 9 23 8 19 28 12 31 32 9 10 11 12 15 13 14 13 21 14 22 16 24 25 17 26 18 27 18 29 30 20 33 34 35 1.2416 1.2268 1.4164 1.4018 1.013 1.395 1.4014 1.018 1.4132 1.012 1.0086 1.4544 1.3949 1.3949 1.3853 1.3858 1.3949 1.3948 1.3949 1.0869 1.3948 1.0861 1.3948 1.0871 1.081 1.3949 1.0789 1.3948 1.0872 1.3949 1.0864 1.0861 1.508 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 19 12 12 31 9 9 10 3 3 12 4 4 13 1 1 3 6 6 13 6 6 14 5 5 7 8 8 10 8 8 11 7 7 17 12 12 18 15 15 18 16 16 17 2 2 4 19 19 19 33 33 34 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 20 20 20 9 23 23 19 28 28 31 32 32 10 11 11 12 15 15 13 14 14 3 6 6 13 21 21 14 22 22 7 16 16 10 24 24 11 25 25 17 26 26 18 27 27 18 29 29 17 30 30 4 20 20 33 34 35 34 35 35 128.5061 114.1401 117.2877 128.1346 115.2509 116.6145 119.1827 121.9765 118.8072 119.9826 120.0218 119.9956 120.3918 118.2733 121.3348 119.9774 120.0172 120.0054 125.0411 119.0666 115.8815 120.0002 121.1786 118.8203 120.0047 122.6174 117.3337 121.5785 119.0816 119.3399 119.9953 120.7908 119.2139 119.9989 124.2163 115.7825 119.3255 125.649 115.0255 120.0057 120.7841 119.2102 119.9999 120.094 119.9061 119.9942 120.0162 119.9896 127.4287 120.7999 111.7711 109.7375 109.8184 109.8451 108.9833 109.5462 108.8903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 23 23 7 7 23 23 19 19 28 28 8 8 28 28 31 31 32 32 10 10 11 11 9 9 11 11 9 9 10 10 3 3 15 15 3 3 12 12 4 4 14 14 4 4 13 13 6 6 21 21 6 6 22 22 5 5 7 7 7 7 26 26 12 12 27 27 15 15 29 29 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 7 7 7 7 9 9 9 9 8 8 8 8 19 19 19 19 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 12 15 12 15 1 6 1 6 13 14 13 14 2 20 2 20 7 16 7 16 1 3 1 3 13 21 13 21 14 22 14 22 5 16 5 16 17 26 17 26 10 24 10 24 11 25 11 25 8 24 8 24 8 25 8 25 18 27 18 27 18 29 18 29 17 30 17 30 16 30 16 30 33 34 35 33 34 35 179.8841 -0.0062 -3.185 176.9247 0.01 -178.7822 -176.8385 4.3693 -179.9985 0.0622 0.0058 -179.9335 0.1997 -179.9931 -179.8047 0.0025 -179.8632 0.1287 -1.9951 177.9967 28.194 -152.9373 -151.8598 27.0088 179.9442 0.2937 -0.0019 -179.6524 -179.9438 2.5393 0.0023 -177.5147 0.1056 -179.8863 179.9924 0.0006 179.8888 -0.1244 -0.0004 179.9864 -179.937 -0.036 0.0023 179.9033 179.9374 -0.6378 -0.0019 179.4229 -0.0004 -179.903 179.6583 -0.2443 -0.0004 -179.4722 177.6453 -1.8264 -179.9894 0.0026 0.0026 179.9947 -0.0031 -179.9998 -179.9912 0.0121 -0.0061 179.9912 -179.9983 -0.001 0.0063 -179.991 -179.997 0.0058 118.0364 -1.7426 -121.474 -61.7854 178.4356 58.7042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9310 LenP2D= 29823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.08D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00213 0.00312 0.00784 0.01201 0.01485 0.01656 0.01716 0.01769 0.01894 0.01995 0.02035 0.02054 0.02080 0.02141 0.02155 0.02158 0.02158 0.02160 0.02165 0.02169 0.02183 0.02189 0.02213 0.02223 0.02230 0.02597 0.03166 0.03836 0.04988 0.06392 0.06787 0.12388 0.14967 0.15528 0.15906 0.15948 0.15992 0.15998 0.16000 0.16006 0.16039 0.16057 0.16117 0.16165 0.16421 0.16822 0.21892 0.21962 0.22166 0.22563 0.22909 0.22972 0.23634 0.24166 0.24433 0.24937 0.25270 0.25595 0.26457 0.31090 0.31900 0.33982 0.34327 0.34498 0.34631 0.35133 0.35151 0.35165 0.35218 0.35266 0.35315 0.35525 0.36464 0.37492 0.40511 0.41719 0.42437 0.42496 0.43446 0.43661 0.44090 0.44762 0.44840 0.45672 0.45759 0.46099 0.46185 0.46442 0.46496 0.46555 0.46802 0.47304 0.49550 0.50879 0.51864 0.60408 0.85189 0.88253 RFO step: Lambda=-7.12329006D-09. 1 2 3 0.00255532 0.00001210 0.00000000 0.00001163 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.40604 2.39143 2.68260 2.63132 1.93942 2.68691 2.64496 1.93224 2.70171 1.92989 1.93561 2.84637 2.68222 2.68348 2.70746 2.67731 2.68939 2.68554 2.65011 2.06833 2.66240 2.07335 2.67175 2.07464 2.06172 2.66875 2.06262 2.67046 2.07321 2.67157 2.06957 2.06991 2.88596 2.08535 2.08568 2.08603 2.24210 1.96947 2.06922 2.24762 2.00965 2.02592 2.02384 2.03815 1.97898 2.04112 2.17817 2.06366 2.01847 2.16992 2.09388 2.04984 2.14984 2.08346 2.14863 2.11764 2.01670 2.10946 2.05707 2.11663 2.12308 2.11346 2.04601 2.06305 2.13617 2.08317 2.10240 2.09189 2.08890 2.08415 2.08164 2.11736 2.08898 2.07467 2.11949 2.10262 2.08147 2.09885 2.10455 2.08221 2.09639 2.09089 2.09082 2.10120 2.15676 2.12679 1.99964 1.90051 1.90069 1.99203 1.86965 1.89897 1.89821 2.97230 -0.21532 -0.24576 2.84981 -0.12189 3.04126 3.09994 -0.02009 -3.13025 0.02045 0.01126 -3.12123 0.00196 -3.13867 -3.13955 0.00301 2.83583 -0.26269 -1.04323 2.14144 -0.24777 2.87268 2.87004 -0.29270 3.13759 0.00339 0.01816 -3.11603 -3.13376 -0.03151 -0.01624 3.08602 -0.07277 3.02709 3.11269 -0.07063 -3.03918 0.09308 0.05452 -3.09641 -3.14046 -0.00042 -0.00761 3.13242 -3.14132 0.00917 0.00955 -3.12314 -0.00650 3.13665 3.12744 -0.01259 0.00250 3.13500 -3.10120 0.03129 3.13019 -0.03542 0.03215 -3.13346 0.00029 3.13399 -3.13172 0.00198 0.02224 3.13847 -3.09509 0.02113 -0.03890 3.12821 3.11065 -0.00542 1.00048 -1.03272 3.12590 -2.14207 2.10792 -0.01665 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00002 0.00001 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0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00007 -0.00014 0.00020 -0.00016 0.00011 0.00015 -0.00014 0.00007 0.00010 0.00010 0.00013 0.00007 0.00013 0.00004 0.00010 -0.00008 -0.00011 0.00018 0.00015 0.00027 0.00115 0.00001 0.00089 0.00006 0.00006 -0.00011 -0.00010 0.00007 0.00001 0.00012 0.00006 0.00010 0.00006 0.00006 0.00002 -0.00009 -0.00008 -0.00004 -0.00003 0.00004 0.00004 0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 -0.00008 -0.00003 -0.00005 0.00007 -0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00008 -0.00002 0.00007 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00959 -0.00975 -0.00961 -0.01045 -0.01062 -0.01047 2.40603 2.39142 2.68259 2.63131 1.93942 2.68690 2.64497 1.93225 2.70171 1.92989 1.93560 2.84637 2.68221 2.68348 2.70745 2.67730 2.68937 2.68554 2.65013 2.06833 2.66239 2.07335 2.67174 2.07464 2.06172 2.66876 2.06262 2.67046 2.07321 2.67157 2.06957 2.06991 2.88598 2.08522 2.08579 2.08605 2.24209 1.96946 2.06923 2.24759 2.00967 2.02593 2.02379 2.03811 1.97895 2.04114 2.17815 2.06366 2.01848 2.16991 2.09388 2.04989 2.14980 2.08346 2.14863 2.11767 2.01668 2.10946 2.05709 2.11661 2.12308 2.11348 2.04600 2.06306 2.13616 2.08318 2.10239 2.09190 2.08889 2.08416 2.08166 2.11733 2.08898 2.07470 2.11947 2.10261 2.08148 2.09884 2.10455 2.08221 2.09640 2.09089 2.09081 2.10120 2.15674 2.12688 1.99956 1.90037 1.90089 1.99187 1.86976 1.89912 1.89806 2.97237 -0.21522 -0.24566 2.84994 -0.12182 3.04139 3.09998 -0.01999 -3.13033 0.02034 0.01144 -3.12108 0.00222 -3.13752 -3.13955 0.00390 2.83589 -0.26262 -1.04334 2.14133 -0.24770 2.87269 2.87015 -0.29264 3.13768 0.00346 0.01822 -3.11601 -3.13385 -0.03159 -0.01628 3.08598 -0.07273 3.02713 3.11271 -0.07062 -3.03922 0.09303 0.05451 -3.09643 -3.14052 -0.00050 -0.00764 3.13237 -3.14125 0.00916 0.00959 -3.12318 -0.00652 3.13665 3.12746 -0.01256 0.00250 3.13508 -3.10122 0.03136 3.13017 -0.03543 0.03213 -3.13346 0.00030 3.13400 -3.13171 0.00200 0.02225 3.13847 -3.09509 0.02112 -0.03891 3.12822 3.11064 -0.00542 0.99089 -1.04247 3.11629 -2.15252 2.09730 -0.02712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.018002 0.002555 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.441346e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 20 9 19 7 9 23 8 19 28 12 31 32 9 10 11 12 15 13 14 13 21 14 22 16 24 25 17 26 18 27 18 29 30 20 33 34 35 1.2732 1.2655 1.4196 1.3924 1.0263 1.4218 1.3997 1.0225 1.4297 1.0213 1.0243 1.5062 1.4194 1.42 1.4327 1.4168 1.4232 1.4211 1.4024 1.0945 1.4089 1.0972 1.4138 1.0979 1.091 1.4122 1.0915 1.4131 1.0971 1.4137 1.0952 1.0953 1.5272 1.1035 1.1037 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 19 12 12 31 9 9 10 3 3 12 4 4 13 1 1 3 6 6 13 6 6 14 5 5 7 8 8 10 8 8 11 7 7 17 12 12 18 15 15 18 16 16 17 2 2 4 19 19 19 33 33 34 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 20 20 20 9 23 23 19 28 28 31 32 32 10 11 11 12 15 15 13 14 14 3 6 6 13 21 21 14 22 22 7 16 16 10 24 24 11 25 25 17 26 26 18 27 27 18 29 29 17 30 30 4 20 20 33 34 35 34 35 35 128.4628 112.8422 118.5574 128.7792 115.1444 116.0764 115.9575 116.7773 113.3872 116.9477 124.7998 118.239 115.65 124.3273 119.9706 117.4473 123.177 119.3736 123.1075 121.3321 115.5486 120.863 117.8617 121.2739 121.6434 121.0923 117.2279 118.2043 122.3935 119.3568 120.4586 119.8562 119.6852 119.4129 119.2693 121.3158 119.6897 118.8701 121.438 120.471 119.2595 120.2551 120.5819 119.3021 120.1144 119.7992 119.7949 120.3897 123.5734 121.8559 114.5707 108.8912 108.9018 114.1347 107.1229 108.803 108.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 23 23 7 7 23 23 19 19 28 28 8 8 28 28 31 31 32 32 10 10 11 11 9 9 11 11 9 9 10 10 3 3 15 15 3 3 12 12 4 4 14 14 4 4 13 13 6 6 21 21 6 6 22 22 5 5 7 7 7 7 26 26 12 12 27 27 15 15 29 29 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 7 7 7 7 9 9 9 9 8 8 8 8 19 19 19 19 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 12 15 12 15 1 6 1 6 13 14 13 14 2 20 2 20 7 16 7 16 1 3 1 3 13 21 13 21 14 22 14 22 5 16 5 16 17 26 17 26 10 24 10 24 11 25 11 25 8 24 8 24 8 25 8 25 18 27 18 27 18 29 18 29 17 30 17 30 16 30 16 30 33 34 35 33 34 170.3003 -12.3367 -14.081 163.282 -6.9839 174.2516 177.6135 -1.151 -179.3502 1.1717 0.645 -178.8331 0.112 -179.8323 -179.8831 0.1726 162.481 -15.0509 -59.7727 122.6953 -14.1961 164.5923 164.4411 -16.7705 179.7704 0.1942 1.0406 -178.5355 -179.5514 -1.8054 -0.9303 176.8157 -4.1696 173.4394 178.3442 -4.0469 -174.1321 5.3331 3.1238 -177.411 -179.9349 -0.0243 -0.4362 179.4744 -179.9846 0.5257 0.5469 -178.9428 -0.3722 179.7169 179.1894 -0.7215 0.1433 179.6223 -177.686 1.793 179.3466 -2.0295 1.8421 -179.534 0.0166 179.5644 -179.4345 0.1133 1.2743 179.821 -177.3359 1.2107 -2.2287 179.2334 178.2271 -0.3107 57.3232 -59.1703 179.1007 -122.7315 120.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:20,18,17,16,15,10,11,13,14,19,6,8,12,7,9,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s1s3s6;s6;s6;s5s7;s8s10;s8s11;s7;s12;s15;s16s17;s2s4;s19;s10;s11;s3;s13;s14;s15;s16;s4;s17;s18;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.554997 0.000000 2.346306 6.934485 0.000000 6.336053 2.357727 6.376814 0.000000 5.125556 8.001356 2.841979 8.161156 0.000000 2.326203 5.268588 2.420748 4.184735 4.940018 0.000000 2.997942 8.269856 1.416433 7.792835 2.442641 3.789253 0.000000 4.967370 3.010980 5.017022 1.394994 6.974682 2.789742 6.432689 0.000000 1.241586 6.608864 1.401791 5.639094 4.235177 1.454359 2.538443 4.244101 0.000000 2.813262 5.349502 3.660698 3.690440 6.243682 1.394945 4.951586 2.415988 2.467533 0.000000 3.541227 4.189550 2.824122 3.690634 4.684781 1.394878 4.208411 2.415879 2.467962 2.416004 0.000000 4.369186 8.718137 2.431191 8.558225 1.413191 4.830870 1.385293 7.260581 3.767359 6.076464 4.943937 0.000000 4.188881 4.389880 4.801718 2.415834 7.148807 2.416097 6.166800 1.394889 3.746705 1.394920 2.789755 7.184256 0.000000 4.708710 2.864759 4.198901 2.416251 5.836790 2.416008 5.587572 1.394811 3.746917 2.789768 1.394821 6.255521 2.416016 0.000000 2.804932 9.279083 2.405495 8.556185 3.714914 4.386924 1.385830 7.164350 2.948213 5.333403 5.107635 2.415839 6.669884 6.490685 0.000000 5.311867 10.095528 3.701425 9.940795 2.420510 6.122023 2.399620 8.630214 4.935681 7.321268 6.313516 1.394836 8.491323 7.639418 2.789619 0.000000 4.122432 10.583812 3.684677 9.939132 4.202698 5.778235 2.399993 8.549505 4.342885 6.717435 6.442596 2.789628 8.060884 7.833235 1.394936 2.415844 0.000000 5.212422 10.951079 4.187392 10.563726 3.700228 6.519628 2.771119 9.201676 5.166787 7.596222 6.956546 2.415937 8.876159 8.335204 2.416060 1.394767 1.394891 0.000000 7.418048 1.226804 7.139688 1.401419 8.552744 5.169217 8.532395 2.514840 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6.648588 5.484350 4.142112 3.233535 4.800423 4.449191 8.299791 9.774689 6.198490 3.715205 2.217543 7.638333 5.777333 4.886892 3.479753 8.514170 5.874968 5.359503 1.709548 0.000000 9.579560 2.747418 9.375890 3.198609 10.503428 7.288874 10.778788 4.510023 8.784204 6.856780 6.511805 11.297274 5.559062 5.122945 11.775827 12.695332 13.119821 13.543364 2.154380 1.103522 7.720850 7.131172 8.870458 5.545839 4.735465 11.569727 13.197192 3.313456 13.915523 14.617792 11.031065 9.998562 0.000000 9.515122 2.758839 9.428372 3.186765 10.756294 7.278213 10.818729 4.498079 8.771810 6.844024 6.498137 11.430694 5.546680 5.108356 11.716787 12.798720 13.055529 13.552393 2.154643 1.103693 7.704964 7.106620 8.976195 5.533499 4.715509 11.444309 13.358217 3.296211 13.791031 14.616756 11.299939 10.397901 1.775691 0.000000 8.912988 3.367381 9.135415 2.574340 10.692048 6.820166 10.553088 3.986610 8.312132 6.102597 6.325538 11.281817 4.710492 4.996918 11.378241 12.680604 12.766232 13.366552 2.220239 1.103880 6.822545 7.136330 8.809717 4.422220 4.938355 11.013121 13.312254 2.184592 13.456623 14.455066 11.346171 10.218760 1.794874 1.794523 0.000000 1.0008961 0.1189194 0.1077291 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9203 LenP2D= 29391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.731375926370 -893.849816454655 -0.118440528285 -893.936065079282 -0.086248624627 -893.411311064686 0.524754014596 -894.132380136213 -0.721069071526 -894.160115633608 -0.027735497395 -894.169445214470 -0.009329580862 -894.170489140697 -0.001043926227 -894.170541480548 -0.000052339851 -894.170553577456 -0.000012096908 -894.170608026518 -0.000054449062 -894.170608288450 -0.000000261932 -894.170608343022 -0.000000054572 -894.170608450055 -0.000000107033 -894.170608477067 -0.000000027012 -894.170608477741 -0.000000000674 -894.170608477868 -0.000000000127 -894.170608477889 -0.000000000022 -894.170608478 18 8.910877822792e+02 -4.876360998849e+03 1.695430645725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 536870912 MDV= 183827938 LenX= 183827938 LenY= 183774597 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60634300e+00 -6.17774745e-01 8.53497484e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 7 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 1 1 1 1 -0.021798650 0.038315551 -0.004423285 -0.028639254 -0.040783335 -0.015691435 0.002048148 -0.005359597 0.001891000 0.007830567 -0.000632728 0.000723180 -0.004454869 0.008025362 -0.001365894 -0.003402817 -0.013929519 0.003877180 0.032005097 0.031482460 -0.004697430 0.008286110 -0.011726997 -0.002623760 -0.007208246 -0.020763174 0.001185166 0.008536874 0.011349639 0.003653219 0.013649332 -0.004071434 0.000414408 0.005711183 -0.040789199 0.007169304 -0.003612786 0.012786279 0.003411046 -0.018115942 -0.018758293 -0.008244288 -0.027936924 0.018749171 -0.004655814 -0.013658251 -0.002874641 0.000019680 -0.008371705 0.005608368 -0.001433996 -0.011828678 -0.002305119 -0.000066618 0.025076740 0.034693297 0.013429520 0.005738295 0.000745646 0.001243594 -0.006122463 0.002584775 -0.000754624 -0.004888694 -0.003107379 -0.003050379 0.009477553 0.001494523 0.002603470 0.004974079 0.004464936 0.002088201 0.011836529 -0.002417930 -0.000075163 0.014005244 0.000948792 0.000524447 -0.000648693 -0.006683348 0.001067844 0.004596062 0.001454598 0.000866950 -0.002395103 0.005193880 -0.001035343 -0.006573765 -0.001436857 -0.000053902 0.000773175 -0.002564825 0.000546212 0.003553207 -0.006094339 0.000711346 0.005823205 0.005918944 -0.002887088 0.000852550 -0.002886256 -0.000931518 0.004882889 0.003368745 0.006564773 0.040789199 0.012162247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.197554112502 -894.197608740074 -0.000054627571 -894.197778500321 -0.000169760247 -894.197773775796 0.000004724525 -894.197779255851 -0.000005480055 -894.197779310975 -0.000000055124 -894.197779338123 -0.000000027148 -894.197779339361 -0.000000001238 -894.197779339663 -0.000000000302 -894.197779339632 0.000000000031 -894.197779340 10 8.898051395146e+02 -4.830133741687e+03 1.673196557961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 536870912 MDV= 183827938 LenX= 183827938 LenY= 183774597 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85920 0.97070 0.86581 1.29268 1.05572 1.03046 0.42821 0.24951 0.39125 1.13252 0.85920 0.97317 0.86265 1.28829 1.06768 1.02325 0.41202 0.25807 0.37556 1.15912 0.83110 0.82062 0.75642 0.97095 1.00219 1.15266 0.15129 0.15528 0.48542 1.15917 0.83109 0.82716 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0.04047 0.17023 0.24370 1.17440 0.81415 0.75232 0.53311 0.91513 0.91563 0.77898 0.03575 0.07445 0.24556 1.17441 0.81418 0.75437 0.52316 0.93157 0.89816 0.77641 0.14342 -0.00932 0.22790 1.17458 0.81418 0.79509 0.24277 0.90495 0.82828 0.73383 0.06423 0.06534 0.15410 1.17419 0.81432 0.72643 0.71911 0.86598 0.93135 0.94104 0.14916 0.21523 0.24322 0.50893 0.21365 0.51733 0.26612 0.48927 0.17262 0.51495 0.26273 0.50458 0.18497 0.50687 0.19040 0.51511 0.26561 0.49672 0.19806 0.51571 0.25825 0.51595 0.25982 0.49611 0.19995 0.49487 0.20123 0.50324 0.23641 0.50314 0.23609 0.51110 0.27483 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 32 33 34 35 O O N N N 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 H H H H -0.276053 -0.252395 -0.485035 -0.448148 -0.710593 0.277975 0.348664 0.486968 0.118822 -0.342725 -0.343430 0.167024 -0.453676 -0.369251 -0.330308 -0.342105 -0.239481 -0.234245 0.222643 -0.780030 0.277420 0.216546 0.338109 0.222320 0.310442 0.302736 0.219279 0.305227 0.226034 0.224235 0.303943 0.303894 0.260351 0.260773 0.214070 0.00000 1.10504228e+00 -5.51151300e-01 -7.66270404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8087 -1.4009 -1.9477 3.6939 -83.4639 -115.6786 -120.1094 28.5037 -2.4650 5.3824 22.9534 -9.2613 -13.6921 28.5037 -2.4650 5.3824 142.9159 -12.2876 -33.5948 -49.1518 58.5419 -21.2333 1.1017 -2.3542 -27.4354 -13.4996 -9027.7883 -1249.9806 -220.3706 463.4740 -227.4073 268.1187 32.6104 -61.2190 1.7733 -2026.5196 -1989.7901 -251.2656 101.5337 -44.8021 -0.2040 0 -894.1977793 9.721E-9 6.048E-6 17.0652814,-6.8855651,-10.1797163,21.1918374,-1.8326889,4.0017096 C01 [X(C15H15N3O2)] 1.1050423 -0.5511513 -0.7662704 @ -0.000001366 -0.000002738 -0.000001009 -0.000011860 0.000000231 0.000005307 0.000011522 0.000007673 0.000004650 0.000006989 -0.000008237 0.000009492 -0.000002594 -0.000001215 -0.000010049 0.000004407 0.000003884 -0.000004018 -0.000008352 -0.000004753 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-0.000001799 0.000002443 0.000004546 -0.000006609 0.000005718 -0.000004478 254.17939999999987 AuxInfo=1/0/N:20,18,17,16,15,10,11,13,14,19,6,8,12,7,9,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s1s3s6;s6;s6;s5s7;s8s10;s8s11;s7;s12;s15;s16s17;s2s4;s19;s10;s11;s3;s13;s14;s15;s16;s4;s17;s18;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000002746 EM64L-G09RevD.01 9-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:20,18,17,16,15,10,11,13,14,19,6,8,12,7,9,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s1s3s6;s6;s6;s5s7;s8s10;s8s11;s7;s12;s15;s16s17;s2s4;s19;s10;s11;s3;s13;s14;s15;s16;s4;s17;s18;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15520.inp" -scrdir="/scratch/" chk=000002746-Freq.chk nprocshared=4 mem=4GB #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 000002746 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 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000042 0.000010 0.008644 0.002209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.369926e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.9342829230 230 540 230 71 71 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 35 35 35 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 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:20,18,17,16,15,10,11,13,14,19,6,8,12,7,9,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s1s3s6;s6;s6;s5s7;s8s10;s8s11;s7;s12;s15;s16s17;s2s4;s19;s10;s11;s3;s13;s14;s15;s16;s4;s17;s18;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.765179 0.000000 2.344501 7.168733 0.000000 6.467754 2.349360 6.564298 0.000000 4.989769 8.145182 2.724547 8.209972 0.000000 2.425756 5.358010 2.452889 4.272327 4.774162 0.000000 2.974163 8.521173 1.419572 7.980991 2.456185 3.826734 0.000000 5.094734 2.990495 5.157948 1.421849 6.940970 2.851941 6.572923 0.000000 1.273219 6.790490 1.392432 5.774628 4.081731 1.506233 2.532398 4.356046 0.000000 2.832016 5.382771 3.715681 3.726254 6.113737 1.419369 5.006171 2.452646 2.494202 0.000000 3.722722 4.270580 2.939851 3.768558 4.597706 1.420037 4.326173 2.443584 2.593576 2.436892 0.000000 4.361703 8.948374 2.414266 8.730256 1.429681 4.830638 1.432724 7.370528 3.751915 6.112793 5.006818 0.000000 4.229894 4.391174 4.893406 2.431555 7.062916 2.454274 6.254839 1.423162 3.800609 1.402378 2.811147 7.254505 0.000000 4.886224 2.911643 4.341366 2.500549 5.800371 2.469952 5.731609 1.421127 3.879235 2.831285 1.408879 6.353538 2.455415 0.000000 2.948604 9.582388 2.508136 8.823936 3.757122 4.565098 1.416771 7.403196 3.095180 5.528102 5.323793 2.467382 6.875914 6.721286 0.000000 5.374286 10.308217 3.714663 10.124194 2.491721 6.163364 2.457178 8.757836 4.973321 7.412014 6.383247 1.413829 8.602396 7.736220 2.834939 0.000000 4.314346 10.861043 3.774727 10.204944 4.261872 5.958774 2.446160 8.785473 4.501221 6.940053 6.634161 2.832819 8.287213 8.040053 1.412242 2.445671 0.000000 5.360878 11.187932 4.246548 10.792511 3.777594 6.641212 2.833273 9.388866 5.278888 7.771304 7.086665 2.454022 9.059632 8.484320 2.454514 1.413145 1.413737 0.000000 7.617538 1.265489 7.398189 1.399650 8.708700 5.295494 8.800082 2.544317 6.793658 4.985881 4.482058 9.391145 3.777615 3.077820 9.755014 10.779381 11.096675 11.561032 0.000000 8.925790 2.444134 8.871811 2.463524 10.215815 6.683939 10.281839 3.846227 8.190090 6.185947 5.974617 10.901144 4.856536 4.581145 11.199071 12.293913 12.557890 13.060174 1.527185 0.000000 2.459076 6.426061 3.995924 4.611414 6.547563 2.159770 5.107623 3.452805 2.640245 1.094512 3.419953 6.341160 2.181346 3.925462 5.376378 7.547612 6.761178 7.732822 5.937303 7.033511 0.000000 4.100060 4.671331 2.679905 4.641220 3.810397 2.197605 3.916923 3.421048 2.861945 3.443616 1.097169 4.352476 3.907246 2.145509 5.057440 5.697701 6.251216 6.520257 5.135137 6.659788 4.340537 0.000000 3.243416 6.556969 1.026297 6.257561 2.233619 2.573735 2.049291 4.908530 2.087687 3.956739 2.535949 2.477410 4.926110 3.882121 3.351333 3.871315 4.476391 4.684684 6.930924 8.436972 4.472412 1.985127 0.000000 4.870916 4.900642 5.847582 2.643278 8.086859 3.445215 7.166307 2.187761 4.661392 2.167228 3.908989 8.225639 1.097853 3.451107 7.675983 9.552478 9.085679 9.937974 4.039937 4.815411 2.514362 5.004989 5.959363 0.000000 5.858387 2.193094 5.017616 2.743007 6.056173 3.462265 6.346207 2.173940 4.774434 3.922177 2.184741 6.781516 3.440996 1.091016 7.431145 8.138818 8.685675 8.996694 2.783811 4.300455 5.016341 2.478491 4.386077 4.348563 0.000000 2.263089 9.498330 2.754584 8.505954 4.619970 4.284823 2.166075 7.099457 2.814026 5.026927 5.259745 3.449237 6.406040 6.601173 1.091494 3.926273 2.189464 3.451040 9.539657 10.927473 4.713477 5.200330 3.734712 7.106498 7.416935 0.000000 6.400973 10.779535 4.582955 10.785825 2.727731 6.994071 3.449808 9.458931 5.906606 8.284918 7.061860 2.172275 9.413446 8.357907 3.931808 1.097094 3.441890 2.182404 11.342861 12.861252 8.489514 6.283024 4.555011 10.392793 8.651864 5.023047 0.000000 6.755002 3.223190 7.159258 1.022497 8.975450 4.766056 8.567287 2.074277 6.226696 3.934279 4.517811 9.411693 2.534870 3.378008 9.309802 10.800020 10.711907 11.391182 2.064628 2.528299 4.639441 5.475233 6.963269 2.296627 3.746153 8.893597 11.511622 0.000000 4.766959 11.703133 4.668972 10.919774 5.356821 6.671172 3.435124 9.503903 5.190049 7.523855 7.460276 3.927870 8.897030 8.851687 2.169731 3.439252 1.095171 2.179837 11.873274 13.306076 7.217327 7.155486 5.451491 9.620914 9.548512 2.517644 4.348944 11.364324 0.000000 6.383369 12.236362 5.340877 11.880966 4.663904 7.732476 3.928569 10.478911 6.361251 8.852162 8.165480 3.443449 10.148100 9.559228 3.447425 2.176018 2.182929 1.095349 12.635063 14.138334 8.783656 7.568418 5.752990 11.018275 10.045508 4.360028 2.510275 12.483287 2.517335 0.000000 5.991254 8.622918 3.710556 8.916142 1.021255 5.699091 3.342232 7.705155 5.074330 7.058255 5.371728 2.089284 7.941840 6.486611 4.540458 2.662660 4.816434 4.060946 9.295351 10.797328 7.538465 4.483375 3.149522 8.984749 6.602156 5.478320 2.482084 9.731349 5.898512 4.778808 0.000000 4.896729 7.793636 2.752680 7.779788 1.024279 4.508064 2.804266 6.543063 3.955706 5.755874 4.358066 2.100624 6.648588 5.484350 4.142112 3.233535 4.800423 4.449191 8.299791 9.774689 6.198491 3.715205 2.217542 7.638333 5.777332 4.886893 3.479752 8.514171 5.874968 5.359502 1.709547 0.000000 9.579560 2.747417 9.375890 3.198610 10.503429 7.288874 10.778788 4.510023 8.784205 6.856780 6.511806 11.297274 5.559062 5.122946 11.775827 12.695331 13.119821 13.543364 2.154380 1.103523 7.720851 7.131171 8.870458 5.545839 4.735465 11.569728 13.197192 3.313456 13.915523 14.617791 11.031065 9.998563 0.000000 9.515122 2.758838 9.428372 3.186766 10.756294 7.278213 10.818730 4.498078 8.771811 6.844025 6.498138 11.430694 5.546679 5.108357 11.716787 12.798720 13.055529 13.552393 2.154643 1.103692 7.704965 7.106620 8.976195 5.533499 4.715510 11.444309 13.358216 3.296211 13.791031 14.616756 11.299939 10.397902 1.775691 0.000000 8.912988 3.367381 9.135416 2.574341 10.692049 6.820166 10.553088 3.986610 8.312133 6.102598 6.325539 11.281817 4.710493 4.996918 11.378241 12.680604 12.766232 13.366553 2.220239 1.103880 6.822546 7.136329 8.809717 4.422220 4.938356 11.013122 13.312254 2.184593 13.456623 14.455066 11.346172 10.218760 1.794874 1.794523 0.000000 C15H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:20,18,17,16,15,10,11,13,14,19,6,8,12,7,9,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s1s3s6;s6;s6;s5s7;s8s10;s8s11;s7;s12;s15;s16s17;s2s4;s19;s10;s11;s3;s13;s14;s15;s16;s4;s17;s18;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0008961 0.1189194 0.1077291 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= 11325 NPrTT= 58435 LenC2= 9203 LenP2D= 29391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.777608123748 -893.886288595871 -0.108680472123 -893.984118584577 -0.097829988706 -893.426492722787 0.557625861790 -894.161339848820 -0.734847126033 -894.191462047207 -0.030122198387 -894.196918476428 -0.005456429222 -894.197549082293 -0.000630605865 -894.197594777648 -0.000045695355 -894.197603473014 -0.000008695366 -894.197767648103 -0.000164175089 -894.197767805605 -0.000000157502 -894.197767903689 -0.000000098084 -894.197768032054 -0.000000128365 -894.197768069607 -0.000000037553 -894.197768070782 -0.000000001175 -894.197768070854 -0.000000000072 -894.197768070868 -0.000000000014 -894.197768070872 -0.000000000005 -894.197768071 19 8.898052078003e+02 -4.830133938092e+03 1.673196679298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 536870912 MDV= 183827558 LenX= 183827558 LenY= 183774217 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 536870328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036503. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 8.38D+02 1.47D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.65D+02 2.26D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.32D-01 7.37D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.30D-04 2.55D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.00D-08 1.88D-05. 13 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.55D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.33D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.131 1.772 196.948 10.986 -1.537 90.268 580.665 10.182 461.605 26.420 -11.119 145.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2403.100S Sun Apr 9 23:12:42 2017 -18.74842 -18.73019 -14.05770 -14.03557 -14.01364 -10.02080 -10.00213 -9.96907 -9.94751 -9.94601 -9.92324 -9.92251 -9.92135 -9.91605 -9.91506 -9.91180 -9.90383 -9.90028 -9.89630 -9.89434 -0.96306 -0.94372 -0.87671 -0.86788 -0.83008 -0.78630 -0.75765 -0.71377 -0.69038 -0.68157 -0.66510 -0.65976 -0.60264 -0.57961 -0.57294 -0.55112 -0.52604 -0.51522 -0.50322 -0.49463 -0.46908 -0.46659 -0.44593 -0.44026 -0.41680 -0.41136 -0.40389 -0.39552 -0.39336 -0.38490 -0.38182 -0.37878 -0.37278 -0.36341 -0.35850 -0.35562 -0.33870 -0.33537 -0.32069 -0.31664 -0.31203 -0.30749 -0.27913 -0.26154 -0.25940 -0.23915 -0.21578 -0.21052 -0.20422 -0.19988 -0.17794 -0.08087 -0.04920 -0.03972 -0.02704 -0.01532 0.02603 0.03401 0.04198 0.07526 0.08909 0.09383 0.10316 0.10834 0.11148 0.12110 0.12814 0.13394 0.14082 0.14869 0.15032 0.15709 0.15792 0.16335 0.17678 0.18446 0.18822 0.19058 0.19881 0.20954 0.21885 0.22542 0.23105 0.23711 0.24255 0.25464 0.26165 0.26808 0.26972 0.27287 0.28229 0.28816 0.29507 0.29944 0.30095 0.31561 0.31873 0.32827 0.33471 0.34135 0.34358 0.34720 0.35396 0.35816 0.36462 0.37627 0.37755 0.37940 0.38192 0.38811 0.39051 0.39471 0.40314 0.40433 0.41396 0.42021 0.42610 0.42794 0.43301 0.43901 0.45611 0.46333 0.46997 0.48306 0.49042 0.49639 0.50185 0.50739 0.51339 0.53421 0.56360 0.56856 0.58468 0.59729 0.61120 0.61896 0.62221 0.62746 0.63914 0.64085 0.66451 0.66813 0.67465 0.69549 0.70403 0.73009 0.74373 0.76100 0.78265 0.78535 0.81074 0.81977 0.84381 0.87050 0.89109 0.90257 0.91075 0.92397 0.92689 0.93257 0.94747 0.95992 0.97438 0.97638 0.99228 1.00387 1.02431 1.04125 1.04444 1.04722 1.06763 1.10137 1.11976 1.12743 1.14756 1.15284 1.19889 1.20591 1.22253 1.23778 1.30348 1.32701 1.38184 1.40635 1.43627 1.45412 1.47052 1.51469 1.66894 1.71941 22.26460 22.32766 22.39754 22.50649 22.55547 22.56683 22.58320 22.58910 22.59892 22.65922 22.66057 22.67911 22.71842 22.77490 22.77980 31.47791 31.49120 31.52261 41.53230 41.57085 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 32 33 34 35 O O N N N 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 H H H H -0.276076 -0.252391 -0.485017 -0.448140 -0.710597 0.278035 0.348606 0.486980 0.118856 -0.342764 -0.343436 0.167016 -0.453662 -0.369284 -0.330272 -0.342069 -0.239484 -0.234251 0.222640 -0.780040 0.277433 0.216542 0.338108 0.222320 0.310436 0.302712 0.219263 0.305226 0.226037 0.224236 0.303941 0.303897 0.260352 0.260772 0.214075 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 O O N N N C C C C C C C C C C C C C C C -0.276076 -0.252391 -0.146910 -0.142914 -0.102759 0.278035 0.348606 0.486980 0.118856 -0.065331 -0.126895 0.167016 -0.231342 -0.058848 -0.027560 -0.122806 -0.013447 -0.010015 0.222640 -0.044841 0.00000 1.09486299e+00 5.58080874e-01 7.75797367e-01 3.70130717e+02 1.77177700e+00 1.96948354e+02 1.09861671e+01 -1.53715900e+00 9.02684189e+01 -6.0132 -2.9895 -0.0009 -0.0007 0.0008 4.2608 21.6262 29.1517 46.8701 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5842 29.1416 46.8689 49.3681 66.2467 74.4907 89.4144 132.0877 152.2027 179.7707 197.7620 220.5515 259.6595 285.3203 307.9578 323.3791 348.0836 373.6515 408.3997 432.2482 452.0602 461.3411 508.9504 542.2682 548.2980 552.6091 593.8580 596.0592 630.3619 632.3580 651.3052 679.0736 686.1976 723.9509 753.9985 756.5889 772.5688 779.9377 832.2838 841.2303 846.3122 859.5472 862.3561 878.0607 931.5574 939.6094 980.7261 981.4003 989.4469 992.8394 1006.4233 1032.0817 1039.8898 1057.8998 1094.1064 1124.1347 1130.2723 1169.9251 1191.1174 1212.3013 1219.2243 1251.7457 1265.7240 1293.1163 1303.0326 1319.5818 1364.4513 1389.7049 1391.0609 1417.2981 1448.0878 1448.5621 1469.0077 1469.7611 1489.2341 1503.2101 1517.6385 1571.4031 1597.6178 1602.5865 1612.6000 1621.4040 1629.0122 1646.3058 2996.4352 3097.8588 3099.9084 3114.5047 3120.0866 3122.5825 3139.3234 3161.2034 3163.9258 3194.2031 3194.5480 3464.4567 3474.9573 3531.9270 3608.0073 4.4204 4.3328 2.6726 1.5836 5.6626 3.0296 4.7626 5.3915 4.3564 3.7337 5.3529 3.0113 2.4192 4.7435 2.3832 4.6922 4.8499 5.5221 2.9165 3.2207 3.7120 4.0967 3.0106 5.9436 4.5592 3.4046 5.9159 3.2151 2.1614 2.3165 1.1856 4.9628 4.8288 2.8925 2.1881 1.3993 2.5693 2.4434 4.5684 1.7592 2.2082 1.5541 1.8320 4.7462 6.3179 1.3649 1.3162 1.3461 1.3676 1.6482 2.8011 2.1538 1.6356 1.9025 2.6526 1.3520 1.3900 1.0672 1.1738 2.0262 3.0037 2.8440 1.9933 2.0693 1.6572 1.6046 4.6058 1.3243 4.5046 4.3927 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