Gaussian 09 GINC-KIMIK2077 CBGUSER 000091742 EM64L-G09RevD.01 18-Jun-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 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12930.inp" -scrdir="/scratch/" chk=000091742.chk nprocshared=4 mem=3GB #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 000091742 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.4323 1.3695 1.3623 1.4263 1.3624 1.4262 1.225 1.3955 1.3925 1.0173 1.3948 1.3949 1.3948 1.3949 1.5211 1.5211 1.0972 1.3949 1.081 1.3949 1.0871 1.0866 1.0949 1.0938 1.0959 1.0941 1.0954 1.0956 1.5137 1.0972 1.0953 1.5138 1.0953 1.0972 1.0936 1.095 1.095 1.0935 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.0353 117.0243 117.0227 128.5936 115.8444 115.562 120.0218 119.9748 120.0034 120.5431 119.4628 119.9941 109.228 109.2157 108.7403 111.8734 109.8167 107.9079 120.5616 119.4341 120.0043 120.0034 123.2607 116.7312 119.9955 120.7864 119.218 119.9992 120.8347 119.164 110.8495 112.5159 110.874 107.2188 108.3639 106.8106 111.4372 110.3439 110.874 108.6421 108.7435 106.6509 123.5516 109.2913 127.1571 109.0062 111.0698 108.9373 109.1543 109.8451 108.8165 109.0077 108.9565 110.9975 109.8626 109.1635 108.8419 110.9633 110.5877 110.6384 108.8188 108.8288 106.8892 110.9694 110.6357 110.5888 108.8253 108.8298 106.8769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -58.6802 178.676 61.1527 -30.0052 149.9623 -120.0976 60.0068 149.3984 29.0937 -90.7484 120.0252 -59.9961 -150.5997 89.5135 -30.3277 0.0274 -179.9999 -179.9622 0.0105 179.9957 -0.0383 -0.0146 179.9514 179.9614 -0.8451 -0.0113 179.1822 -179.9717 0.1296 0.001 -179.8977 0.064 -179.9146 179.959 -0.0196 179.9167 0.6718 0.0206 -179.2244 -173.7273 66.221 -53.3266 -52.6875 -172.7391 67.7132 67.1052 -52.9464 -172.4941 -178.7813 -57.9943 59.9404 60.1717 -179.0413 -61.1066 -60.7348 60.0522 177.9868 -179.9695 -0.4949 0.0094 179.484 -0.0001 -179.4835 179.9003 0.4169 179.268 -59.8733 58.3626 -59.2548 61.6039 179.8398 59.978 -179.1633 -60.9274 -179.3201 -58.4169 59.8026 -59.9952 60.908 179.1275 59.2846 -179.8122 -61.5927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10318 LenP2D= 32295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.08D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00387 0.00477 0.00504 0.00533 0.00616 0.01239 0.01372 0.01678 0.01732 0.01820 0.02003 0.02032 0.02137 0.02156 0.02157 0.02162 0.02172 0.02184 0.02217 0.02255 0.02345 0.04142 0.05079 0.05421 0.05589 0.05649 0.05651 0.05715 0.05752 0.05753 0.05768 0.05774 0.05786 0.05800 0.05857 0.06322 0.07982 0.11076 0.11171 0.13673 0.13939 0.15399 0.15821 0.15967 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16020 0.16026 0.16040 0.16073 0.16097 0.16257 0.17221 0.19550 0.21567 0.22060 0.22370 0.23063 0.23200 0.24368 0.24719 0.25002 0.25108 0.25194 0.26106 0.26758 0.30134 0.30473 0.30959 0.31102 0.31869 0.33921 0.33999 0.34021 0.34147 0.34181 0.34189 0.34196 0.34213 0.34236 0.34245 0.34249 0.34269 0.34308 0.34336 0.34409 0.34413 0.34683 0.35138 0.35203 0.35326 0.36513 0.37553 0.39765 0.41703 0.42689 0.43332 0.44692 0.44839 0.46517 0.46622 0.47173 0.48118 0.50549 0.52373 0.53316 0.54946 0.92884 RFO step: Lambda=-4.84761325D-08. 1 2 3 0.00206270 0.00000238 0.00000000 0.00000148 0.00000007 0.00000007 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 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.84027 2.66427 2.64097 2.79384 2.64903 2.78578 2.38138 2.69370 2.61172 1.93133 2.68289 2.66773 2.70763 2.66510 2.90173 2.89218 2.09023 2.66663 2.06113 2.67034 2.07198 2.06621 2.08936 2.08436 2.08747 2.08826 2.08505 2.08715 2.88357 2.09589 2.09590 2.88465 2.09827 2.09839 2.08878 2.08495 2.08489 2.08894 2.08468 2.08472 2.02433 2.04963 2.04520 2.23644 2.04296 2.00375 2.12989 2.05980 2.09350 2.01998 2.16106 2.10214 1.90387 1.83772 1.86639 1.99006 1.91721 1.94264 2.02636 2.18338 2.07345 2.09256 2.07025 2.12038 2.09463 2.10072 2.08783 2.11010 2.10011 2.07298 1.91974 1.93083 1.92975 1.88738 1.89151 1.90366 1.91770 1.93431 1.93299 1.89341 1.89105 1.89332 2.17179 1.88144 2.22993 1.85995 1.90948 1.90978 1.94571 1.94595 1.89253 1.86123 1.91181 1.91263 1.94230 1.94155 1.89406 1.92021 1.93064 1.93108 1.89584 1.89568 1.88949 1.92292 1.92970 1.92913 1.89622 1.89606 1.88892 -1.44564 2.69491 0.62685 -0.04410 3.10523 -3.13897 0.00361 3.14054 1.03472 -1.03638 -3.13384 0.00752 3.13712 1.03335 -1.04272 0.00294 -3.13866 3.13442 -0.00718 3.12483 -0.00869 -0.00684 -3.14036 3.14122 -0.00160 -0.00036 3.14000 3.14123 -0.00038 -0.00037 3.14120 0.00019 -3.14118 3.14083 -0.00054 3.14138 0.00105 0.00082 -3.13951 -3.12080 1.07842 -1.03239 -1.07228 3.12695 1.01613 1.12190 -0.96206 -3.07287 -3.11238 -1.02003 1.08223 1.08450 -3.10633 -1.00407 -1.09621 0.99615 3.09840 -3.14155 -0.00025 -0.00020 3.14110 0.00065 -3.14065 -3.14092 0.00096 -3.13899 -1.04433 1.04945 -1.05658 1.03809 3.13187 1.06129 -3.12723 -1.03345 3.13853 -1.04838 1.04282 -1.06055 1.03573 3.12692 1.05385 -3.13306 -1.04187 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00051 0.00051 0.00066 0.00062 0.00063 0.00047 0.00043 0.00044 2.84035 2.66416 2.64085 2.79373 2.64896 2.78569 2.38145 2.69367 2.61176 1.93133 2.68295 2.66770 2.70779 2.66503 2.90171 2.89220 2.09025 2.66656 2.06117 2.67042 2.07199 2.06624 2.08937 2.08436 2.08748 2.08828 2.08506 2.08714 2.88356 2.09595 2.09594 2.88467 2.09831 2.09844 2.08880 2.08496 2.08490 2.08896 2.08468 2.08473 2.02439 2.04957 2.04518 2.23637 2.04303 2.00375 2.12987 2.05985 2.09347 2.02006 2.16097 2.10215 1.90399 1.83764 1.86636 1.99008 1.91717 1.94265 2.02640 2.18340 2.07339 2.09259 2.07021 2.12039 2.09463 2.10082 2.08774 2.11015 2.10011 2.07292 1.91966 1.93079 1.92981 1.88739 1.89150 1.90371 1.91767 1.93432 1.93297 1.89340 1.89105 1.89337 2.17181 1.88148 2.22986 1.86005 1.90940 1.90991 1.94579 1.94589 1.89237 1.86131 1.91187 1.91267 1.94229 1.94153 1.89393 1.92015 1.93076 1.93102 1.89585 1.89567 1.88949 1.92290 1.92963 1.92916 1.89623 1.89608 1.88894 -1.44501 2.69550 0.62748 -0.04306 3.10630 -3.13845 0.00423 3.14038 1.03446 -1.03647 -3.13379 0.00753 3.13640 1.03256 -1.04341 0.00393 -3.13776 3.13590 -0.00579 3.12551 -0.00797 -0.00664 -3.14013 3.14108 -0.00197 -0.00041 3.13972 3.14140 -0.00022 -0.00029 3.14128 0.00029 -3.14105 3.14084 -0.00050 3.14127 0.00118 0.00081 -3.13928 -3.12097 1.07830 -1.03258 -1.07246 3.12682 1.01593 1.12173 -0.96218 -3.07306 -3.11238 -1.02005 1.08226 1.08441 -3.10645 -1.00414 -1.09629 0.99604 3.09835 -3.14152 -0.00031 -0.00021 3.14101 0.00060 -3.14062 -3.14097 0.00100 -3.13979 -1.04507 1.04875 -1.05737 1.03735 3.13116 1.06030 -3.12817 -1.03435 3.13907 -1.04787 1.04333 -1.05989 1.03635 3.12755 1.05432 -3.13263 -1.04143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.009901 0.002063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057316e-07 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 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.503 1.4099 1.3975 1.4784 1.4018 1.4742 1.2602 1.4254 1.3821 1.022 1.4197 1.4117 1.4328 1.4103 1.5355 1.5305 1.1061 1.4111 1.0907 1.4131 1.0964 1.0934 1.1056 1.103 1.1046 1.1051 1.1034 1.1045 1.5259 1.1091 1.1091 1.5265 1.1104 1.1104 1.1053 1.1033 1.1033 1.1054 1.1032 1.1032 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.9857 117.4353 117.1814 128.1384 117.053 114.8064 122.0338 118.0178 119.9485 115.7364 123.8198 120.4438 109.0839 105.2936 106.9364 114.0222 109.8479 111.3049 116.1018 125.0982 118.8 119.8946 118.6166 121.4887 120.0136 120.3625 119.6239 120.8996 120.3276 118.7728 109.993 110.6283 110.5667 108.1387 108.3754 109.0718 109.8763 110.828 110.7519 108.4842 108.3489 108.4792 124.4343 107.7984 127.7656 106.5674 109.4052 109.4222 111.4812 111.4945 108.4341 106.6407 109.5387 109.5858 111.2853 111.2429 108.5219 110.02 110.6178 110.6428 108.6236 108.6143 108.2596 110.1751 110.5637 110.5308 108.6452 108.6363 108.2273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -82.829 154.4067 35.9159 -2.5266 177.9168 -179.8498 0.2066 179.9398 59.2852 -59.3801 -179.5555 0.4309 179.7439 59.2066 -59.7434 0.1686 -179.832 179.5892 -0.4114 179.0395 -0.4979 -0.3921 -179.9294 179.9787 -0.0918 -0.0207 179.9089 179.9794 -0.022 -0.0212 179.9774 0.011 -179.9764 179.9566 -0.0308 179.9878 0.0604 0.0468 -179.8807 -178.809 61.7888 -59.1518 -61.4369 179.1608 58.2202 64.2803 -55.122 -176.0626 -178.3263 -58.4433 62.0071 62.1375 -177.9794 -57.529 -62.808 57.075 177.5254 -179.9975 -0.0142 -0.0114 179.9719 0.0374 -179.9462 -179.9612 0.0552 -179.8509 -59.8355 60.1293 -60.5375 59.4779 179.4427 60.8076 -179.177 -59.2122 179.8245 -60.0676 59.749 -60.7652 59.3427 179.1593 60.3811 -179.5111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.559649 0.000000 7.736017 2.779827 0.000000 2.287033 4.727237 6.529506 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1.105336 7.510947 8.002861 4.478075 8.366950 7.947673 8.193349 9.321258 7.925191 9.589913 10.543162 10.139189 10.778045 2.535277 2.537219 7.823787 7.830946 0.000000 8.674044 2.657197 4.680036 6.503631 7.182982 6.160356 3.987108 9.270820 4.887577 4.787250 6.770519 6.226855 9.354750 10.700094 7.282996 2.175176 6.010960 1.103309 6.096770 8.768147 4.618312 7.858452 7.027234 8.125033 9.985750 8.402292 9.950712 11.293846 10.784900 11.258051 2.536540 3.106220 6.730569 6.494217 1.793870 0.000000 8.666869 2.660002 4.686716 6.500713 7.182772 6.161470 3.990022 9.270758 4.892535 4.787695 6.773513 6.231376 9.628909 10.587923 7.280179 2.175466 6.015302 1.103274 6.100669 8.647437 4.615932 7.861591 7.032485 8.123928 10.250876 8.794321 10.315798 11.180878 10.499820 11.242566 3.106307 2.535432 6.490579 6.741531 1.793737 1.788096 0.000000 10.952302 5.860642 3.380981 9.974368 8.698286 7.315326 5.783535 12.273198 4.590703 7.039515 6.429072 5.020699 12.715870 13.291792 9.810618 7.284776 2.171651 7.511273 1.105420 12.229820 7.965264 6.971597 4.500353 9.003954 13.729784 12.082705 12.836090 14.280155 13.082573 13.430389 7.835121 7.834285 2.537380 2.534305 8.611885 7.179135 7.182693 0.000000 10.402515 4.691159 2.657711 9.148414 8.201259 6.788614 4.898204 11.622018 3.989691 6.243162 6.176385 4.809675 12.136302 12.692690 9.162663 6.021797 2.174886 6.098802 1.103165 11.426925 7.043318 6.918660 4.634937 8.666760 13.090653 11.471381 12.405829 13.621466 12.444428 12.973260 6.743712 6.500331 2.533018 3.105025 7.180710 5.889276 5.615354 1.794064 0.000000 10.410947 4.693577 2.654583 9.152807 8.204575 6.791282 4.900227 11.624130 3.989576 6.246365 6.177508 4.809351 11.921969 12.788409 9.167508 6.024419 2.174487 6.101058 1.103189 11.520427 7.047780 6.919345 4.633091 8.671002 12.885877 11.175723 12.106122 13.716133 12.687897 12.988827 6.503587 6.745860 3.105044 2.534158 7.182395 5.613781 5.895402 1.793983 1.787546 0.000000 0.6736819 0.1451111 0.1222532 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= 222 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10120 LenP2D= 31350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.52D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 221 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.118857085665 -900.146631697916 -0.027774612251 -900.413610050925 -0.266978353010 -899.498868255512 0.914741795414 -900.472938819269 -0.974070563757 -900.563219580453 -0.090280761185 -900.564294751438 -0.001075170985 -900.564364236853 -0.000069485415 -900.564421619523 -0.000057382670 -900.564457053235 -0.000035433713 -900.564456385021 0.000000668215 -900.564457469287 -0.000001084266 -900.564457495158 -0.000000025871 -900.564457530727 -0.000000035570 -900.564457532508 -0.000000001781 -900.564457532581 -0.000000000073 -900.564457532596 -0.000000000014 -900.564457533 17 8.976324136771e+02 -5.008367679198e+03 1.757810002122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.19293309e-01 -6.15649484e-01 -1.66030822e+00 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 8 8 8 8 7 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 1 1 1 1 1 1 0.003659656 -0.039140097 0.003701951 -0.028499365 0.000382087 0.018934654 -0.020954374 0.019555092 0.023004400 -0.012448751 0.046340471 0.008826242 0.020999988 -0.007492267 -0.000552101 0.005599278 0.014448622 0.004413944 0.015678481 -0.006943958 0.000131188 0.023825690 0.024252396 -0.007995774 0.001608301 -0.013649195 -0.001161115 -0.006492418 0.009014115 0.002714534 -0.000229500 -0.015165302 -0.003313623 0.009836171 -0.007379328 -0.000940974 -0.002171196 0.005093841 -0.008981358 -0.002981030 -0.011028488 0.005075990 -0.016425350 -0.033235187 -0.002657962 0.004470068 0.020956644 -0.011664705 -0.013629557 -0.006530946 -0.016282110 -0.006182609 0.000241680 0.004431340 -0.003742954 0.003698608 0.005168839 -0.002254260 0.006611470 0.003870759 0.008952646 0.002446578 0.000671785 0.004395838 -0.005317096 -0.000963548 -0.004892196 -0.003142294 -0.000498155 0.005635079 -0.002309469 -0.000970154 0.004938785 0.002686524 -0.002179261 -0.004402631 0.004318903 0.002711951 0.002025427 -0.006309904 -0.003896651 0.002369815 0.004976068 -0.001639775 0.002461855 -0.000899360 0.006078021 0.000103455 -0.004120580 -0.005700141 0.004205592 -0.004512000 -0.006133161 0.008654768 0.005565519 -0.000074646 -0.001571361 -0.010253812 -0.003298932 0.006830744 -0.000230751 -0.005820380 0.001834373 0.005854025 -0.004254462 -0.004595394 -0.003342202 -0.003105003 -0.000527451 0.003160550 0.005285356 -0.003841940 -0.002494171 -0.006024854 -0.003838579 -0.002171230 0.004246853 0.001594906 0.006064444 -0.001158961 0.046340471 0.010601153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.601253745261 -900.601273940495 -0.000020195234 -900.601273942079 -0.000000001584 -900.601273991455 -0.000000049376 -900.601274020930 -0.000000029475 -900.601274024762 -0.000000003832 -900.601274024947 -0.000000000185 -900.601274024969 -0.000000000021 -900.601274024994 -0.000000000025 -900.601274025 9 8.962611490223e+02 -4.926996312988e+03 1.718216624830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792739 -18.779373 -18.778708 -18.745886 -14.041148 -10.044227 -9.960062 -9.956793 -9.953191 -9.950093 -9.948769 -9.944703 -9.903398 -9.901332 -9.893433 -9.890927 -9.887505 -9.887039 -9.883708 -1.001848 -0.964901 -0.947836 -0.921511 -0.866800 -0.767676 -0.719759 -0.702449 -0.691370 -0.667263 -0.653462 -0.625919 -0.597548 -0.570433 -0.561094 -0.542261 -0.528189 -0.509517 -0.492245 -0.479225 -0.465157 -0.431230 -0.424142 -0.422862 -0.417855 -0.414018 -0.402011 -0.395966 -0.382902 -0.374137 -0.369984 -0.354012 -0.350737 -0.347834 -0.344668 -0.341539 -0.340622 -0.334196 -0.325726 -0.323710 -0.318136 -0.316549 -0.311526 -0.293604 -0.287683 -0.277767 -0.265031 -0.264065 -0.245197 -0.236187 -0.225626 -0.198956 -0.162962 -0.031151 -0.023332 0.017178 0.046142 0.057426 0.068846 0.083916 0.088194 0.093625 0.095264 0.099739 0.108146 0.113451 0.117871 0.120416 0.126842 0.140009 0.148698 0.152222 0.161373 0.166155 0.167737 0.168132 0.173006 0.177180 0.178569 0.182171 0.188427 0.188655 0.189530 0.190475 0.194680 0.200139 0.207085 0.212522 0.220001 0.237510 0.249139 0.257562 0.261104 0.267253 0.273365 0.274788 0.277320 0.280335 0.284154 0.287509 0.288963 0.291789 0.295951 0.309627 0.315528 0.317804 0.323913 0.327547 0.333954 0.336123 0.346035 0.352110 0.364935 0.375798 0.379566 0.382969 0.399109 0.401195 0.404283 0.412092 0.417398 0.430710 0.434371 0.443506 0.450341 0.468905 0.473751 0.481191 0.488548 0.503899 0.530395 0.549930 0.567069 0.577462 0.592862 0.603827 0.616157 0.626185 0.643647 0.650940 0.701427 0.732900 0.739777 0.775544 0.780017 0.783195 0.812366 0.829295 0.836506 0.856715 0.859511 0.877783 0.883471 0.892128 0.894508 0.912737 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0.98536 1.18434 0.13362 0.16806 0.47524 1.17435 0.81404 0.76068 0.31615 0.79886 0.95299 0.82863 -0.10440 -0.26054 0.19489 1.17439 0.81389 0.76870 0.33113 0.91734 0.80167 0.82872 0.01490 -0.07473 0.20643 1.17451 0.81409 0.75106 0.53098 0.74999 0.84442 0.92583 0.00164 0.07601 0.08201 1.17437 0.81397 0.76774 0.32016 0.76290 0.94443 0.84874 -0.02451 -0.01206 0.20634 1.17423 0.81405 0.73936 0.57673 0.90880 0.93774 0.81846 0.09770 0.15680 0.28408 1.17429 0.81411 0.73922 0.57103 0.91078 0.91043 0.81938 0.18124 0.12023 0.27127 1.17431 0.81414 0.74580 0.51941 0.91947 0.91701 0.80394 0.01907 0.10880 0.28686 1.17424 0.81434 0.72754 0.67992 0.92868 0.92152 0.86650 0.22610 0.21236 0.12986 1.17423 0.81432 0.72659 0.68925 0.88721 0.90725 0.92222 0.15911 0.18606 0.21944 1.17450 0.81432 0.79907 0.14589 0.81922 0.86231 0.78998 0.08732 0.09370 0.15801 1.17442 0.81420 0.74789 0.61101 0.88017 0.73641 0.96419 0.10558 0.02689 0.18011 1.17442 0.81421 0.74733 0.60751 0.84286 0.77836 0.95960 0.05196 0.09291 0.17374 1.17422 0.81432 0.72505 0.69099 0.89658 0.88638 0.93597 0.16863 0.15729 0.23814 1.17422 0.81432 0.72537 0.69025 0.86065 0.92026 0.93750 0.12550 0.19566 0.24089 0.51307 0.25373 0.50616 0.17015 0.51556 0.26283 0.51684 0.23623 0.49070 0.18111 0.50805 0.28154 0.50866 0.23857 0.50838 0.27451 0.50812 0.28357 0.50929 0.25841 0.50873 0.27059 0.51442 0.27245 0.51442 0.27225 0.51468 0.28142 0.51470 0.28172 0.50781 0.28725 0.50854 0.26005 0.50858 0.26004 0.50799 0.28969 0.50837 0.25817 0.50832 0.25819 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 36 37 38 39 40 O O O O N 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 H H H H H H -0.326134 -0.242613 -0.236780 -0.290338 -0.463903 0.524347 0.217560 0.049466 0.197932 -0.507940 -0.511968 -0.308790 -0.681054 -0.685679 0.255684 -0.240876 -0.242887 -0.687569 -0.684607 0.233203 0.323698 0.221610 0.246930 0.328198 0.210408 0.252771 0.217110 0.208312 0.232307 0.220675 0.213128 0.213324 0.203901 0.203574 0.204942 0.231411 0.231374 0.202323 0.233463 0.233487 0.00000 4.62982917e-01 -7.94105803e-01 -1.12707198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1768 -2.0184 -0.2865 2.3539 -94.7501 -100.3394 -115.7638 5.8599 -0.0727 2.0053 8.8676 3.2784 -12.1460 5.8599 -0.0727 2.0053 72.4753 -32.5561 105.9904 -25.2460 -45.8922 24.4865 9.0420 -7.2388 28.7360 -5.0298 -8208.5248 -1889.9075 -349.6718 193.7593 52.7460 -182.9507 -27.9198 36.1532 -51.4882 -1766.3425 -1569.2102 -402.5571 7.1395 15.1029 -57.9651 0 -900.601274 3.284E-9 1.873E-5 6.5928638,2.4374068,-9.0302706,4.3566892,-0.0540502,1.490927 C01 [X(C14H21N1O4)] 0.4629829 -0.7941058 -0.1127072 @ -0.000005469 0.000019102 -0.000011769 0.000027819 0.000044868 0.000002825 -0.000031490 -0.000035591 -0.000002412 -0.000020756 0.000067366 -0.000000206 -0.000018262 -0.000013594 0.000028103 0.000026261 0.000022319 -0.000004578 0.000030699 -0.000011921 -0.000003989 -0.000011976 -0.000003818 0.000001699 -0.000012354 -0.000018023 -0.000004335 -0.000038716 0.000015481 -0.000003492 0.000003629 -0.000011320 0.000005787 0.000007591 0.000016529 0.000009624 -0.000002193 0.000010630 -0.000022901 0.000004735 -0.000029627 0.000007632 0.000025903 -0.000086046 0.000000955 -0.000046298 -0.000051750 0.000008276 0.000029478 0.000070159 0.000017151 -0.000016774 0.000007675 -0.000007717 -0.000017824 0.000007530 -0.000004243 -0.000002899 0.000003559 -0.000001580 0.000011669 0.000012429 -0.000000764 -0.000006825 -0.000004075 0.000003917 -0.000011240 -0.000003682 -0.000003893 0.000004126 0.000003432 -0.000019986 0.000003474 -0.000003946 0.000005466 -0.000001829 -0.000002573 0.000006905 0.000003740 -0.000002092 -0.000000263 0.000004884 0.000002628 -0.000003202 0.000000554 0.000005788 -0.000001020 -0.000002566 0.000003892 -0.000005766 0.000017838 -0.000005977 -0.000007245 0.000021685 0.000012265 0.000000570 -0.000001037 -0.000023110 -0.000003668 0.000003731 -0.000012409 -0.000008166 0.000008168 0.000001219 0.000005899 0.000003679 0.000005858 0.000002919 0.000003552 -0.000007999 0.000004174 -0.000000636 -0.000004252 0.000005564 0.000008544 0.000001798 0.000003748 -0.000002613 -0.000002720 -0.000000019 246.15409999999986 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000091742 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13900.inp" -scrdir="/scratch/" chk=000091742-Freq.chk nprocshared=4 mem=3GB #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 000091742 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 16 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000181 0.000036 0.056552 0.018406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.341471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.9172803445 232 540 232 72 72 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 40 40 40 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 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.796062 0.000000 7.870526 2.656422 0.000000 2.363274 4.955164 6.649737 0.000000 2.255892 4.964136 5.668253 2.373058 0.000000 3.650004 3.755864 4.242906 3.036719 1.425442 0.000000 5.789749 1.397543 2.405286 4.293643 3.767892 2.449581 0.000000 1.503007 7.698564 9.089297 2.798889 3.648944 4.964709 6.867560 0.000000 6.481311 2.396896 1.401807 5.387816 4.268631 2.843907 1.432815 7.729346 0.000000 4.395926 2.477118 3.710087 2.940889 2.488844 1.419721 1.410310 5.458226 2.467729 0.000000 4.645332 4.222717 3.771870 4.425595 2.432144 1.411703 2.827381 6.077100 2.456843 2.451452 0.000000 5.983353 3.690940 2.496214 5.419932 3.732812 2.446503 2.447921 7.370613 1.411122 2.827296 1.413083 0.000000 2.475085 8.050013 9.524035 3.312588 4.318464 5.537499 7.297258 1.535531 8.198110 5.929814 6.656140 7.900396 0.000000 2.411405 9.000909 10.214562 4.197651 4.624487 6.014269 8.089326 1.530474 8.831887 6.687427 6.958544 8.316900 2.571693 0.000000 1.409872 5.395986 6.621015 1.260173 1.382062 2.524924 4.441788 2.470562 5.258893 3.034241 3.755006 4.963499 3.183049 3.678722 0.000000 6.641467 1.478435 4.134438 4.483983 5.198466 4.286667 2.458223 7.280755 3.750949 2.867128 5.125746 4.905628 7.557274 8.654366 5.243476 0.000000 8.783145 4.130402 1.474172 7.839677 6.530504 5.143787 3.751021 10.102032 2.454841 4.921739 4.303767 2.890861 10.563735 11.127500 7.640901 5.608117 0.000000 8.117643 2.408475 4.773783 5.890067 6.724292 5.778841 3.721078 8.663247 4.795333 4.364718 6.512995 6.096771 8.877707 10.050321 6.731713 1.525919 6.182123 0.000000 10.182213 4.780635 2.406698 9.054918 7.943932 6.532421 4.803123 11.450983 3.721920 6.114286 5.796646 4.389039 11.879002 12.527464 8.980609 6.190844 1.526490 6.409157 0.000000 2.109759 7.337608 8.963306 2.432502 3.874268 5.031956 6.654901 1.106101 7.652943 5.275987 6.268147 7.466987 2.175924 2.189965 2.553764 6.765239 10.073401 8.074745 11.352935 0.000000 4.124557 2.767521 4.591466 2.196004 2.709836 2.165303 2.187586 4.934197 3.465728 1.090703 3.429462 3.917741 5.354616 6.263328 2.715888 2.553847 5.895420 4.069048 6.990601 4.595929 0.000000 4.617487 5.318778 4.665368 4.939410 2.653959 2.181718 3.923808 6.112195 3.444368 3.448162 1.096447 2.175022 6.725756 6.799243 4.034454 6.199882 4.949151 7.603510 6.474054 6.461442 4.336139 0.000000 6.803138 4.572618 2.776675 6.449503 4.594287 3.428503 3.446467 8.240356 2.178288 3.920541 2.163260 1.093392 8.777633 9.091559 5.896858 5.880815 2.572086 6.973617 4.088134 8.406689 5.010834 2.481358 0.000000 2.279849 5.825784 6.191898 3.220462 1.022016 2.097992 4.546647 3.781571 4.799105 3.384519 2.575440 3.984312 4.493497 4.476617 2.034660 6.173488 6.869650 7.696692 8.345524 4.230890 3.719871 2.350969 4.661474 0.000000 3.439760 8.870789 10.494790 4.094420 5.364898 6.566164 8.215557 2.177439 9.189418 6.858426 7.726353 8.954236 1.105642 2.842381 4.153551 8.243000 11.581178 9.481376 12.866994 2.542388 6.185193 7.815983 9.852388 5.561510 0.000000 2.744390 7.258121 8.854941 2.800502 4.076192 5.102539 6.606412 2.183538 7.583497 5.298586 6.292630 7.428595 1.102996 3.520450 2.944541 6.707852 9.957435 7.982862 11.209745 2.491631 4.658119 6.513035 8.354777 4.453421 1.788397 0.000000 2.722661 8.534413 9.766839 4.020756 4.486721 5.742433 7.670072 2.183996 8.425115 6.325699 6.695210 7.979657 1.104642 2.826002 3.608088 8.189240 10.698965 9.551731 12.060139 3.095972 5.905449 6.617543 8.768634 4.452079 1.792404 1.798075 0.000000 3.390570 9.766651 11.143202 4.858254 5.620242 6.983894 8.946558 2.171066 9.775088 7.541567 7.995122 9.333893 2.844664 1.105057 4.554483 9.287942 12.112284 10.618904 13.485223 2.547611 7.008861 7.880042 10.140575 5.545934 2.669019 3.845845 3.203979 0.000000 2.641836 8.950757 10.068642 4.372640 4.602684 5.940172 8.014283 2.181883 8.699580 6.649952 6.814902 8.153689 3.523252 1.103363 3.796104 8.668628 10.940478 10.068315 12.340764 2.524732 6.290758 6.629337 8.895138 4.413990 3.852074 4.349886 3.826655 1.792119 0.000000 2.671568 9.464124 10.466126 4.797503 4.798322 6.223435 8.452492 2.181759 9.066561 7.064851 7.013555 8.412219 2.822268 1.104470 4.069274 9.239764 11.278994 10.680025 12.723983 3.107230 6.765295 6.705454 9.101199 4.445643 3.190478 3.827907 2.626976 1.791492 1.791585 0.000000 6.191857 2.122605 4.630605 4.008930 4.909416 4.156869 2.740735 6.751763 4.078381 2.806348 5.123242 5.085059 6.832349 8.200087 4.826200 1.109095 6.080579 2.190436 6.760536 6.301234 2.307986 6.151541 6.097721 5.896443 7.500020 5.905625 7.437276 8.801654 8.349229 8.742853 0.000000 6.182226 2.122828 4.633391 4.005468 4.908195 4.156614 2.741679 6.753076 4.080601 2.805165 5.124471 5.087143 7.207068 8.053469 4.822242 1.109104 6.080788 2.190610 6.760018 6.132968 2.302879 6.152965 6.100125 5.893786 7.853807 6.456229 7.923225 8.656983 7.976194 8.723649 1.799488 0.000000 8.701319 4.623903 2.121545 7.936582 6.466032 5.141356 4.075828 10.063692 2.737436 5.101193 4.175155 2.830928 10.667775 10.972337 7.636241 6.077183 1.110358 6.748676 2.189440 10.042548 6.111327 4.689868 2.328356 6.709915 11.697302 10.157617 10.798289 11.981620 10.685461 11.117374 6.619690 6.369797 0.000000 8.715336 4.631914 2.122191 7.946547 6.474093 5.148994 4.083584 10.070322 2.742043 5.110155 4.179843 2.833434 10.425517 11.087597 7.646393 6.085471 1.110423 6.756245 2.188954 10.154205 6.121757 4.692814 2.325563 6.718567 11.470172 9.824210 10.453555 12.093969 10.973963 11.139065 6.378545 6.627760 1.802576 0.000000 8.320936 3.382271 5.854632 5.997486 7.187625 6.409355 4.590364 8.679910 5.777101 4.994378 7.294756 7.020863 8.833454 10.079160 6.986452 2.169111 7.276400 1.105336 7.510947 8.002862 4.478075 8.366951 7.947673 8.193350 9.321259 7.925191 9.589913 10.543162 10.139189 10.778046 2.535276 2.537218 7.823787 7.830946 0.000000 8.674044 2.657197 4.680036 6.503631 7.182981 6.160355 3.987108 9.270820 4.887577 4.787250 6.770519 6.226855 9.354750 10.700094 7.282997 2.175176 6.010960 1.103308 6.096770 8.768146 4.618312 7.858453 7.027234 8.125033 9.985750 8.402291 9.950711 11.293846 10.784900 11.258051 2.536539 3.106219 6.730568 6.494217 1.793869 0.000000 8.666869 2.660002 4.686716 6.500714 7.182772 6.161470 3.990023 9.270759 4.892535 4.787695 6.773514 6.231377 9.628910 10.587924 7.280179 2.175466 6.015302 1.103274 6.100669 8.647437 4.615932 7.861592 7.032486 8.123929 10.250877 8.794321 10.315798 11.180878 10.499819 11.242567 3.106307 2.535431 6.490579 6.741531 1.793737 1.788096 0.000000 10.952302 5.860643 3.380981 9.974368 8.698286 7.315325 5.783535 12.273198 4.590703 7.039515 6.429072 5.020699 12.715870 13.291792 9.810619 7.284777 2.171651 7.511273 1.105420 12.229820 7.965264 6.971597 4.500352 9.003954 13.729784 12.082704 12.836089 14.280155 13.082573 13.430389 7.835121 7.834285 2.537381 2.534305 8.611885 7.179135 7.182694 0.000000 10.402514 4.691159 2.657711 9.148413 8.201258 6.788613 4.898204 11.622017 3.989691 6.243161 6.176385 4.809675 12.136302 12.692690 9.162663 6.021796 2.174885 6.098801 1.103165 11.426924 7.043317 6.918660 4.634937 8.666760 13.090653 11.471380 12.405828 13.621466 12.444428 12.973259 6.743711 6.500330 2.533018 3.105025 7.180710 5.889275 5.615353 1.794064 0.000000 10.410947 4.693578 2.654584 9.152807 8.204575 6.791282 4.900228 11.624131 3.989576 6.246365 6.177508 4.809350 11.921970 12.788410 9.167509 6.024420 2.174487 6.101059 1.103188 11.520427 7.047780 6.919345 4.633091 8.671002 12.885877 11.175723 12.106122 13.716132 12.687897 12.988828 6.503587 6.745860 3.105043 2.534158 7.182395 5.613781 5.895402 1.793983 1.787545 0.000000 C14H21NO4 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 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40OOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6736819 0.1451111 0.1222532 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= 12246 NPrTT= 61887 LenC2= 10120 LenP2D= 31350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.52D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.177510665414 -900.164757607224 0.012753058190 -900.436095366685 -0.271337759461 -900.476127469883 -0.040032103198 -900.593370487472 -0.117243017588 -900.600089518007 -0.006719030535 -900.601101308947 -0.001011790940 -900.601283688610 -0.000182379664 -900.601307101462 -0.000023412852 -900.601300223440 0.000006878021 -900.601300049362 0.000000174078 -900.601300528561 -0.000000479199 -900.601300596027 -0.000000067466 -900.601300612774 -0.000000016747 -900.601300613579 -0.000000000805 -900.601300613645 -0.000000000065 -900.601300613680 -0.000000000035 -900.601300613670 0.000000000010 -900.601300614 18 8.962610366846e+02 -4.926996194644e+03 1.718216577001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606284. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.59D+02 1.55D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.84D+02 2.95D+00. 120 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.64D-01 9.52D-02. 120 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 2.90D-04 1.42D-03. 70 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.30D-08 1.86D-05. 9 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.99D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 6.81D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.65D-15 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.024 -5.381 189.442 1.709 -0.430 107.833 419.121 1.002 359.570 3.886 -5.253 165.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7075.200S 2017-06-19T00:20:50.000+02:00 -18.79274 -18.77937 -18.77871 -18.74588 -14.04115 -10.04422 -9.96006 -9.95680 -9.95320 -9.95009 -9.94877 -9.94471 -9.90340 -9.90133 -9.89343 -9.89093 -9.88750 -9.88704 -9.88371 -1.00185 -0.96490 -0.94784 -0.92151 -0.86680 -0.76768 -0.71976 -0.70245 -0.69137 -0.66726 -0.65346 -0.62592 -0.59755 -0.57043 -0.56109 -0.54226 -0.52819 -0.50952 -0.49225 -0.47923 -0.46516 -0.43123 -0.42414 -0.42286 -0.41786 -0.41402 -0.40201 -0.39597 -0.38290 -0.37414 -0.36998 -0.35401 -0.35074 -0.34783 -0.34467 -0.34154 -0.34062 -0.33420 -0.32573 -0.32371 -0.31814 -0.31655 -0.31153 -0.29360 -0.28768 -0.27777 -0.26503 -0.26407 -0.24519 -0.23619 -0.22562 -0.19896 -0.16296 -0.03115 -0.02333 0.01718 0.04614 0.05743 0.06885 0.08392 0.08820 0.09362 0.09526 0.09973 0.10815 0.11346 0.11787 0.12041 0.12684 0.14001 0.14870 0.15222 0.16137 0.16616 0.16774 0.16813 0.17300 0.17718 0.17857 0.18217 0.18843 0.18866 0.18953 0.19048 0.19468 0.20014 0.20709 0.21252 0.22000 0.23756 0.24911 0.25756 0.26111 0.26725 0.27338 0.27479 0.27732 0.28034 0.28415 0.28751 0.28895 0.29176 0.29595 0.30963 0.31554 0.31781 0.32391 0.32755 0.33395 0.33611 0.34603 0.35212 0.36493 0.37576 0.37956 0.38296 0.39911 0.40119 0.40428 0.41209 0.41740 0.43068 0.43437 0.44352 0.45033 0.46890 0.47375 0.48119 0.48854 0.50391 0.53034 0.54992 0.56706 0.57746 0.59284 0.60384 0.61616 0.62617 0.64363 0.65093 0.70141 0.73289 0.73977 0.77555 0.78001 0.78320 0.81235 0.82929 0.83651 0.85671 0.85952 0.87778 0.88348 0.89212 0.89448 0.91273 0.94442 0.95139 0.95886 0.96782 0.97367 0.97704 1.01755 1.02925 1.03506 1.05639 1.07423 1.07738 1.08095 1.08170 1.08430 1.08960 1.09381 1.09597 1.11089 1.11691 1.12396 1.14241 1.17453 1.18834 1.21595 1.23952 1.26617 1.27540 1.29154 1.30442 1.39007 1.40690 1.45539 1.49904 1.70149 1.74465 1.81557 1.82561 22.28452 22.39145 22.48559 22.50602 22.51485 22.56624 22.60018 22.62560 22.63073 22.63343 22.63810 22.68731 22.71591 22.79480 31.50157 41.52847 41.54803 41.57648 41.58360 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 36 37 38 39 40 O O O O N 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 H H H H H H -0.326156 -0.242582 -0.236799 -0.290402 -0.464019 0.524500 0.217569 0.049438 0.197853 -0.508066 -0.511933 -0.308795 -0.681075 -0.685602 0.255856 -0.240973 -0.242805 -0.687586 -0.684604 0.233191 0.323666 0.221619 0.246949 0.328220 0.210417 0.252776 0.217121 0.208298 0.232292 0.220660 0.213157 0.213344 0.203891 0.203556 0.204950 0.231422 0.231386 0.202320 0.233460 0.233486 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 O O O O N C C C C C C C C C C C C C C -0.326156 -0.242582 -0.236799 -0.290402 -0.135799 0.524500 0.217569 0.282629 0.197853 -0.184400 -0.290314 -0.061846 -0.000761 -0.024351 0.255856 0.185528 0.164641 -0.019828 -0.015337 0.00000 -4.33169195e-01 -8.16758116e-01 5.46465198e-02 2.78024469e+02 -5.38050548e+00 1.89441512e+02 1.70934880e+00 -4.30323228e-01 1.07833347e+02 -4.3184 -0.0008 -0.0007 -0.0003 4.8828 5.8070 26.0755 33.2571 56.2376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0255 33.2167 56.2363 59.7718 65.3625 78.2823 94.1593 95.6908 113.5952 120.2274 141.0699 170.0162 184.9885 194.2930 226.2760 237.0251 243.3378 245.5865 249.8066 281.3309 313.7779 342.2717 365.5154 375.9080 382.2855 401.2482 449.5623 462.2508 523.3309 581.5725 593.4215 617.5303 641.1390 694.6351 707.9918 716.2514 739.7442 754.4270 785.2593 810.6567 825.6803 832.6460 876.4084 892.3939 896.5398 899.6233 903.1095 925.9315 941.4793 968.6539 1011.8505 1033.0505 1036.7506 1104.8283 1113.4234 1116.4298 1128.7032 1134.6830 1135.9697 1155.1300 1158.9726 1182.5250 1193.5118 1216.5201 1264.1282 1265.2408 1276.9166 1286.4674 1323.2175 1340.6525 1364.1676 1368.1303 1380.0420 1393.8381 1396.2746 1399.1151 1406.0983 1429.5134 1456.3464 1459.6621 1460.5486 1464.4120 1471.9239 1476.3463 1477.3383 1486.9487 1487.6164 1488.6062 1498.9286 1520.6879 1602.1507 1620.4456 1652.4562 2945.9347 2961.2529 2988.0141 2992.1629 2996.6945 2996.8742 3002.7589 3020.1402 3026.6876 3083.3585 3092.4976 3093.7218 3094.0323 3097.4181 3102.8446 3106.2092 3107.0596 3124.6002 3168.7793 3189.8634 3547.1747 3.7751 3.1087 4.1391 4.1351 3.9602 4.2346 3.4841 3.4264 1.7768 1.8939 3.6961 5.2968 1.0923 3.3682 1.6547 1.6449 1.2649 1.7460 2.4665 4.1204 4.4996 2.8860 5.5331 5.4910 4.0548 3.0233 2.6609 3.2331 4.5793 6.1968 5.4797 3.4751 1.3220 5.1621 5.8259 5.5898 3.2627 4.3421 1.5180 3.8965 1.1134 1.1084 3.2129 1.4502 1.3877 2.8497 3.2275 1.2362 1.3530 6.4336 3.8543 2.6788 2.7147 1.8698 2.3251 2.1979 2.3989 1.4437 1.4391 2.2059 2.1540 1.9378 2.1710 2.1462 1.1406 1.1374 2.2925 1.6027 1.4499 1.2989 1.5488 1.2956 1.2638 1.7297 1.2335 1.2751 2.1685 5.1622 1.0534 1.0400 1.0398 1.0482 1.0508 1.1014 1.0711 1.0671 1.1512 1.0930 1.8057 2.6314 5.6333 6.5485 8.4783 1.0551 1.0556 1.0355 1.0358 1.0363 1.0362 1.1072 1.1074 1.0865 1.0993 1.0987 1.0988 1.0988 1.1006 1.1006 1.1013 1.1013 1.0899 1.0931 1.0914 1.0760 0.0015 0.0020 0.0077 0.0087 0.0100 0.0153 0.0182 0.0185 0.0135 0.0161 0.0433 0.0902 0.0220 0.0749 0.0499 0.0544 0.0441 0.0620 0.0907 0.1921 0.2610 0.1992 0.4355 0.4572 0.3491 0.2868 0.3169 0.4070 0.7389 1.2349 1.1369 0.7808 0.3202 1.4676 1.7206 1.6896 1.0519 1.4561 0.5515 1.5087 0.4472 0.4527 1.4540 0.6804 0.6572 1.3588 1.5510 0.6244 0.7066 3.5566 2.3250 1.6843 1.7192 1.3447 1.6983 1.6140 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