Gaussian 09 GINC-KIMIK2110 CBGUSER 000155959 EM64L-G09RevD.01 30-Aug-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 222.1772999999999 0 1 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,3,4,5,8,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:33ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7245.inp" -scrdir="/scratch/" chk=000155959.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155959 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 6 3 5 7 4 19 20 21 22 6 23 8 9 10 11 12 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 33 1.4347 1.3888 1.4716 1.3872 1.4159 1.5309 1.0964 1.097 1.0951 1.0978 1.3458 1.0828 1.4748 1.4086 1.4085 1.3982 1.398 1.3949 1.0869 1.3949 1.0868 1.3948 1.0869 1.3948 1.0873 1.3947 1.0861 1.3949 1.0861 1.086 1.3948 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 2 4 4 19 1 1 1 3 3 21 2 2 6 1 1 5 2 2 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 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 6 5 7 7 4 19 20 19 20 20 3 21 22 21 22 22 6 23 23 5 8 8 9 10 10 11 12 12 13 24 24 14 25 25 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 113.0047 116.9756 118.2692 124.3894 108.5739 112.1327 109.1856 107.8625 109.8893 109.1724 112.5283 107.5575 108.4476 109.8201 110.9633 107.3303 123.2818 114.7871 121.89 121.911 114.8057 123.2537 120.9313 120.9658 118.1029 120.2834 120.1824 119.5341 120.9448 121.4 117.6351 120.9453 121.5283 117.5141 120.2333 121.9094 117.8458 120.2326 121.273 118.4929 120.0055 120.0264 119.967 120.0058 120.0311 119.9625 119.9955 120.0057 119.9988 120.0012 120.0289 119.9694 120.0042 120.0174 119.9783 119.9947 120.0036 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 4 4 5 5 5 7 7 7 3 3 7 7 3 3 5 5 2 2 2 19 19 19 20 20 20 2 2 23 23 1 1 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 24 24 7 7 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 6 6 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 21 22 5 8 4 19 20 4 19 20 6 23 6 23 9 10 9 10 1 21 22 1 21 22 1 21 22 1 8 1 8 11 12 11 12 13 24 13 24 14 25 14 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 33 17 33 16 33 16 33 -49.306 -170.3876 73.8332 20.6422 -161.2747 -32.4219 -151.5 87.375 154.213 35.135 -85.99 5.437 -172.2679 178.3534 0.6485 -157.1685 22.7938 29.9996 -150.0381 54.8945 174.673 -66.8264 176.6217 -63.5997 54.9009 -64.4625 55.3161 173.8167 2.2663 -175.6528 179.8121 1.893 -148.0576 31.8528 29.9966 -150.0931 179.9465 1.6128 -0.0168 -178.3506 -179.9461 1.3608 0.0172 -178.6759 179.9001 1.1553 -0.0108 -178.7557 -179.9002 0.552 0.0108 -179.537 0.0063 -179.6237 178.4009 -1.229 -0.0071 -179.7277 178.7369 -0.9837 0.0081 -179.7212 178.803 -0.9263 -0.0081 -179.9161 179.5522 -0.3558 0.0043 -179.9787 179.6345 -0.3485 -0.0039 179.9791 179.7168 -0.3001 -0.0052 -179.9528 179.7242 -0.2234 0.0052 179.9528 179.9133 -0.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8491 LenP2D= 27802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.86D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00332 0.00845 0.01443 0.01509 0.01799 0.01929 0.01977 0.02030 0.02078 0.02125 0.02133 0.02137 0.02146 0.02151 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02176 0.02188 0.02192 0.02257 0.02399 0.04407 0.05244 0.05588 0.06397 0.08844 0.09274 0.11526 0.12395 0.14761 0.15866 0.15989 0.15998 0.15999 0.16001 0.16003 0.16027 0.16058 0.16095 0.16516 0.19239 0.20168 0.21906 0.21974 0.22009 0.22025 0.23440 0.23475 0.23798 0.24987 0.25086 0.25376 0.28250 0.33010 0.33737 0.34036 0.34091 0.34220 0.34432 0.35063 0.35124 0.35199 0.35263 0.35266 0.35268 0.35273 0.35275 0.35283 0.35505 0.35768 0.36797 0.38475 0.41682 0.42090 0.42321 0.42433 0.44503 0.44942 0.45698 0.46057 0.46209 0.46387 0.46453 0.46508 0.46700 0.47758 0.50503 0.55045 RFO step: Lambda=-9.54844620D-09. 1 2 0.00033968 0.00000006 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.77833 2.69426 2.78640 2.66220 2.67801 2.91611 2.08477 2.09429 2.08170 2.09377 2.60295 2.05873 2.78162 2.69596 2.69415 2.69514 2.69233 2.66303 2.06832 2.66450 2.06909 2.66187 2.07093 2.66563 2.06645 2.67349 2.07128 2.67223 2.07125 2.06877 2.67635 2.07134 2.67207 2.07136 2.07032 1.97662 2.01554 2.12775 2.13980 1.89461 1.91664 1.93904 1.90356 1.91133 1.89839 1.93739 1.84147 1.90844 1.94152 1.91485 1.91890 2.15707 2.03233 2.09151 2.11024 1.97788 2.19506 2.11023 2.10519 2.06776 2.12936 2.09061 2.06316 2.10168 2.09675 2.08396 2.10240 2.09996 2.08010 2.10800 2.09725 2.07767 2.10778 2.07143 2.10398 2.11070 2.07856 2.09373 2.11003 2.07904 2.09398 2.07368 2.10476 2.10474 2.10349 2.08603 2.09353 2.10372 2.08588 2.09358 2.07992 2.10024 2.10298 -0.82902 -2.93416 1.28598 0.25445 -2.88967 -0.68772 -2.76737 1.41491 2.43951 0.35985 -1.74105 0.13269 -2.93613 -2.99442 0.21995 -2.73880 0.40548 0.38740 -2.75151 1.04808 3.09296 -1.06314 3.13594 -1.10237 1.02471 -1.07164 0.97324 3.10033 0.11887 -3.01986 -3.09784 0.04661 -2.88149 0.24909 0.25743 -2.89518 -3.12780 0.05697 0.01117 -3.08724 3.14107 0.04081 0.00209 -3.09816 -3.12519 0.04147 0.02726 -3.08927 3.13556 -0.00517 -0.01664 3.12582 -0.01486 -3.13526 3.08387 -0.03653 -0.01199 -3.13587 3.08873 -0.03515 -0.01901 3.14067 3.09779 -0.02571 -0.00233 3.14134 3.13838 -0.00114 0.00496 -3.13480 3.12518 -0.01458 0.00846 -3.13497 3.13218 -0.01125 -0.00049 -3.13155 3.12294 -0.00812 0.01110 -3.14104 -3.13258 -0.00154 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00002 0.00004 -0.00004 0.00003 -0.00006 0.00001 -0.00003 0.00000 -0.00006 0.00002 0.00007 -0.00001 0.00005 0.00001 -0.00005 0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00008 0.00003 0.00004 -0.00007 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00008 -0.00008 -0.00009 -0.00017 -0.00024 -0.00025 -0.00028 -0.00036 -0.00036 0.00009 0.00001 0.00021 0.00013 -0.00006 -0.00007 -0.00018 -0.00019 0.00011 0.00011 0.00016 0.00019 0.00019 0.00024 0.00019 0.00018 0.00023 0.00001 0.00002 0.00009 0.00010 0.00038 0.00032 0.00037 0.00032 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00007 -0.00004 -0.00002 0.00001 0.00002 0.00008 -0.00003 0.00003 0.00005 0.00000 0.00006 0.00001 0.00003 0.00001 0.00004 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00006 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00005 0.00000 -0.00002 2.77850 2.69432 2.78643 2.66215 2.67796 2.91604 2.08475 2.09429 2.08170 2.09375 2.60292 2.05873 2.78167 2.69594 2.69414 2.69512 2.69230 2.66304 2.06832 2.66450 2.06909 2.66188 2.07092 2.66564 2.06645 2.67348 2.07127 2.67223 2.07124 2.06877 2.67634 2.07133 2.67206 2.07135 2.07032 1.97654 2.01546 2.12778 2.13986 1.89463 1.91668 1.93900 1.90359 1.91127 1.89840 1.93736 1.84147 1.90838 1.94153 1.91493 1.91889 2.15712 2.03234 2.09146 2.11027 1.97784 2.19507 2.11023 2.10523 2.06772 2.12937 2.09060 2.06316 2.10170 2.09681 2.08388 2.10243 2.10001 2.08002 2.10801 2.09729 2.07762 2.10778 2.07146 2.10394 2.11070 2.07854 2.09375 2.11003 2.07902 2.09400 2.07367 2.10477 2.10475 2.10348 2.08604 2.09352 2.10372 2.08588 2.09358 2.07993 2.10023 2.10298 -0.82898 -2.93412 1.28606 0.25437 -2.88976 -0.68788 -2.76761 1.41466 2.43923 0.35950 -1.74142 0.13279 -2.93611 -2.99421 0.22008 -2.73885 0.40541 0.38722 -2.75171 1.04820 3.09307 -1.06298 3.13613 -1.10218 1.02495 -1.07145 0.97343 3.10056 0.11888 -3.01984 -3.09775 0.04671 -2.88111 0.24941 0.25780 -2.89486 -3.12783 0.05693 0.01115 -3.08727 3.14106 0.04080 0.00207 -3.09818 -3.12527 0.04143 0.02723 -3.08926 3.13558 -0.00509 -0.01667 3.12585 -0.01481 -3.13526 3.08393 -0.03652 -0.01196 -3.13586 3.08876 -0.03513 -0.01897 3.14069 3.09780 -0.02572 -0.00228 3.14135 3.13838 -0.00118 0.00493 -3.13481 3.12519 -0.01455 0.00845 -3.13500 3.13219 -0.01125 -0.00050 -3.13154 3.12295 -0.00809 0.01106 -3.14110 -3.13258 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001667 0.000340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212636e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 6 3 5 7 4 19 20 21 22 6 23 8 9 10 11 12 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 33 1.4702 1.4257 1.4745 1.4088 1.4171 1.5431 1.1032 1.1083 1.1016 1.108 1.3774 1.0894 1.472 1.4266 1.4257 1.4262 1.4247 1.4092 1.0945 1.41 1.0949 1.4086 1.0959 1.4106 1.0935 1.4148 1.0961 1.4141 1.0961 1.0947 1.4163 1.0961 1.414 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 2 4 4 19 1 1 1 3 3 21 2 2 6 1 1 5 2 2 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 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 6 5 7 7 4 19 20 19 20 20 3 21 22 21 22 22 6 23 23 5 8 8 9 10 10 11 12 12 13 24 24 14 25 25 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 113.2517 115.4817 121.9113 122.6017 108.5531 109.8155 111.0988 109.0657 109.5109 108.77 111.0041 105.5085 109.3455 111.2407 109.713 109.945 123.5911 116.4439 119.8346 120.908 113.3241 125.7677 120.9073 120.6188 118.4737 122.0033 119.7834 118.2104 120.4173 120.1347 119.4022 120.4586 120.3189 119.1808 120.7797 120.1635 119.0415 120.7666 118.684 120.5493 120.9343 119.0927 119.9619 120.8957 119.12 119.9765 118.8132 120.5941 120.5926 120.5209 119.5204 119.9505 120.5345 119.512 119.9535 119.1708 120.3347 120.4918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 6 4 4 5 5 5 7 7 7 3 3 7 7 3 3 5 5 2 2 2 19 19 19 20 20 20 2 2 23 23 1 1 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 24 24 7 7 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 6 6 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 3 21 22 5 8 4 19 20 4 19 20 6 23 6 23 9 10 9 10 1 21 22 1 21 22 1 21 22 1 8 1 8 11 12 11 12 13 24 13 24 14 25 14 25 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 33 17 33 16 33 16 -47.4994 -168.1149 73.6812 14.579 -165.5659 -39.4032 -158.5586 81.0683 139.7735 20.6181 -99.755 7.6027 -168.2276 -171.5677 12.602 -156.9214 23.2321 22.1964 -157.6501 60.0507 177.2137 -60.9136 179.676 -63.1611 58.7117 -61.4002 55.7628 177.6356 6.8108 -173.0252 -177.4932 2.6708 -165.0969 14.2716 14.7498 -165.8817 -179.2095 3.2644 0.6403 -176.8859 179.9698 2.3384 0.1197 -177.5117 -179.0604 2.3759 1.5616 -177.0022 179.6543 -0.2961 -0.9534 179.0962 -0.8514 -179.6374 176.6928 -2.0931 -0.6871 -179.6719 176.9711 -2.0138 -1.0892 179.9473 177.4905 -1.473 -0.1338 179.9852 179.8157 -0.0653 0.2842 -179.6106 179.0597 -0.8352 0.4845 -179.6206 179.4607 -0.6444 -0.0278 -179.4245 178.9312 -0.4654 0.6357 -179.9686 -179.4838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,3,4,5,8,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:33ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841593 0.000000 2.466742 1.471557 0.000000 1.434658 2.438078 1.530881 0.000000 2.390771 1.387202 2.437574 2.702861 0.000000 1.388755 2.405104 2.801824 2.354604 1.345817 0.000000 4.257153 1.415903 2.478687 3.719605 2.479489 3.717171 0.000000 2.412924 3.770900 4.268944 3.671529 2.482529 1.474791 4.960163 0.000000 5.143066 2.457475 3.751540 4.769986 2.986829 4.316421 1.408582 5.309309 0.000000 5.108455 2.457792 2.881656 4.360118 3.703374 4.820919 1.408465 6.136846 2.415983 0.000000 3.641618 4.333817 5.114812 4.833340 2.980674 2.491881 5.272572 1.398154 5.395552 6.460281 0.000000 2.842677 4.868262 5.116070 4.142089 3.685911 2.490512 6.139830 1.398027 6.510736 7.303782 2.415860 0.000000 6.503283 3.735765 4.892328 6.038796 4.361700 5.699799 2.439401 6.660460 1.394935 2.789722 6.628862 7.881742 0.000000 6.475898 3.735918 4.262004 5.720540 4.880312 6.090696 2.439271 7.337067 2.789652 1.394895 7.520878 8.548445 2.415814 0.000000 7.073604 4.232625 5.097117 6.438415 5.145153 6.459120 2.816722 7.561971 2.415979 2.416092 7.593904 8.801398 1.394720 1.394885 0.000000 4.785901 5.721074 6.475908 6.068678 4.355612 3.772664 6.631499 2.421620 6.643293 7.832441 1.394814 2.789642 7.820425 8.852740 8.847455 0.000000 4.209995 6.135835 6.476885 5.533928 4.865455 3.771731 7.339895 2.421502 7.576992 8.541482 2.789564 1.394814 8.907237 9.740796 9.903255 2.415860 0.000000 5.013668 6.493438 7.059229 6.360917 5.134790 4.271040 7.550805 2.796250 7.634358 8.772631 2.415908 2.415970 8.880220 9.875824 9.923808 1.394820 1.394850 0.000000 3.383393 2.140871 1.096411 2.139020 3.329614 3.798080 2.654100 5.270954 3.916217 2.699716 6.141190 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4.850328 3.691563 4.059244 2.699571 6.352426 2.172827 6.865070 7.447844 3.434392 1.093519 8.270929 8.757782 9.136137 3.914577 2.180278 3.445604 5.777195 5.032085 3.984665 3.952757 4.673317 6.333505 7.421376 4.347891 0.000000 7.231181 4.636769 5.921306 6.820245 4.994089 6.308644 3.447731 7.136447 2.165478 3.916098 6.952911 8.434002 1.096072 3.432015 2.179856 8.079231 9.386593 9.237655 5.911396 6.565663 7.813384 6.508683 4.438876 2.479733 5.010237 6.128145 8.807136 0.000000 7.356454 4.633632 5.001302 6.406930 5.868654 7.075825 3.447975 8.384547 3.916865 2.166466 8.678593 9.581774 3.432237 1.096059 2.179404 10.049686 10.839245 11.060621 4.417514 5.254663 6.956987 6.483958 5.994089 5.010383 2.477455 7.968355 9.610661 4.344158 0.000000 8.236907 5.370744 6.276103 7.499204 6.243812 7.597306 3.953623 8.693799 3.449272 3.449143 8.695009 9.993255 2.185524 2.184908 1.094746 9.951686 11.105108 11.096404 5.915447 6.753213 8.295842 7.332912 5.976958 4.343409 4.341658 7.856052 10.213102 2.519378 2.518907 0.000000 5.853393 6.488834 7.335105 7.106696 5.115341 4.702125 7.250061 3.452984 7.023556 8.526708 2.169592 3.917122 8.108925 9.438901 9.265867 1.096103 3.436272 2.181122 8.370156 7.392608 7.904922 7.338736 4.587373 6.215658 8.927325 2.480806 5.010590 8.201505 10.427664 10.145360 0.000000 4.785868 7.127931 7.208140 6.168976 5.933300 4.676143 8.387122 3.452974 8.657747 9.591405 3.916987 2.171302 10.023214 10.836458 11.046004 3.436710 1.096116 2.179127 8.193502 7.302808 6.478397 6.374824 6.197872 7.940625 9.661213 5.012059 2.506389 10.385653 11.751043 12.088299 4.346175 0.000000 6.116701 7.716673 8.207376 7.531698 6.341407 5.425120 8.756198 3.953364 8.730711 10.044614 3.445299 3.446601 9.965556 11.131632 11.110429 2.184800 2.184438 1.095568 9.261104 8.263888 8.095700 7.743123 6.176510 7.901610 10.294357 4.339205 4.353353 10.141174 12.108122 12.069616 2.516827 2.517201 0.000000 0.9833864 0.1988629 0.1701795 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8460 LenP2D= 27662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.72D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.387187403661 -747.465125487308 -0.077938083647 -747.579727721158 -0.114602233850 -747.077209478371 0.502518242788 -747.582307051538 -0.505097573167 -747.642537332280 -0.060230280743 -747.642925925980 -0.000388593699 -747.643017931009 -0.000092005030 -747.643026166373 -0.000008235363 -747.643029561888 -0.000003395515 -747.642864148809 0.000165413080 -747.642864778553 -0.000000629744 -747.642864537557 0.000000240996 -747.642864837545 -0.000000299988 -747.642864843153 -0.000000005608 -747.642864843525 -0.000000000372 -747.642864843611 -0.000000000086 -747.642864843595 0.000000000017 -747.642864844 18 7.447782342384e+02 -4.123627478450e+03 1.438977055111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05910634e-01 -3.70919111e-01 1.62645978e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016695584 -0.014182037 -0.005206283 0.024524252 -0.012844889 -0.000202945 -0.008845770 0.004288057 -0.001210397 0.009347297 -0.012818930 0.005871100 0.019581252 0.016218906 0.003613328 -0.026848932 0.013301023 -0.003254982 -0.012471778 -0.000280146 0.001549416 0.023171181 -0.013123859 0.001143238 -0.007416161 0.009325986 0.006211512 0.002254206 -0.012180723 -0.006067758 0.000721114 0.014251554 -0.006617235 -0.009403256 -0.011578106 0.006012450 -0.002163827 0.004263303 0.001737056 0.003053306 -0.002485583 -0.001007882 0.016569686 0.007828023 -0.000288905 0.001645471 0.008519026 -0.002376210 -0.006069699 -0.004597752 0.003248588 -0.014437462 0.007102721 0.000050929 0.006069218 0.001547841 0.001567467 0.000203326 -0.005261505 -0.007329337 -0.002489675 -0.004209809 -0.003424906 0.003912669 0.002374838 0.007488791 -0.003731682 0.004366581 0.001208442 -0.006409027 -0.000405269 0.002398080 -0.003476319 -0.004802060 -0.002445194 0.006473335 -0.000930877 -0.002563304 0.004510823 -0.004830307 0.000227580 -0.000234873 0.005260294 0.003583792 0.004408782 -0.003142403 -0.003410687 0.005878944 0.003058722 0.000157564 -0.000255021 0.005921955 -0.003003378 -0.005239490 -0.003078789 0.002766427 -0.006136305 0.003124213 -0.000426354 0.026848932 0.008084696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.654442763811 -747.654463579901 -0.000020816090 -747.654463076070 0.000000503831 -747.654463702643 -0.000000626573 -747.654463727465 -0.000000024822 -747.654463737399 -0.000000009934 -747.654463737549 -0.000000000151 -747.654463737550 -0.000000000001 -747.654463737551 -0.000000000001 -747.654463738 9 7.437999816936e+02 -4.096355318870e+03 1.425916226677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283806. IVT= 153856 IEndB= 153856 NGot= 2818572288 MDV= 2572985343 LenX= 2572985343 LenY= 2572940802 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= 22155 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 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 -18.788758 -14.043792 -9.962866 -9.953428 -9.952202 -9.951057 -9.931343 -9.914414 -9.908684 -9.908170 -9.906892 -9.905249 -9.900621 -9.900065 -9.899740 -9.897998 -9.897126 -9.893268 -0.968591 -0.886060 -0.772793 -0.771746 -0.726305 -0.697112 -0.680368 -0.669738 -0.666779 -0.629216 -0.612932 -0.561887 -0.548915 -0.536106 -0.525710 -0.496470 -0.491468 -0.466233 -0.460595 -0.438346 -0.434392 -0.414530 -0.405212 -0.391659 -0.387681 -0.385335 -0.383302 -0.382550 -0.371928 -0.363721 -0.357330 -0.337378 -0.328405 -0.319261 -0.304474 -0.303124 -0.301031 -0.297700 -0.281433 -0.267263 -0.227986 -0.226220 -0.217919 -0.214254 -0.151562 -0.055537 -0.040126 -0.029041 -0.021384 0.030666 0.043625 0.078145 0.079118 0.092556 0.096793 0.107815 0.110567 0.120473 0.125869 0.130493 0.134883 0.138985 0.141863 0.147432 0.154328 0.161081 0.162024 0.172126 0.176357 0.184038 0.200499 0.209574 0.216549 0.219414 0.220734 0.229294 0.242074 0.247092 0.258757 0.262133 0.270459 0.278188 0.283233 0.285906 0.290648 0.298805 0.309931 0.311815 0.320203 0.323120 0.340132 0.340914 0.344983 0.347282 0.353241 0.361061 0.364235 0.367496 0.378028 0.379789 0.385655 0.393151 0.399228 0.399756 0.409573 0.411297 0.413287 0.417001 0.427265 0.430829 0.438069 0.443751 0.457899 0.473980 0.476950 0.481248 0.485345 0.502151 0.514543 0.524213 0.530403 0.551153 0.562201 0.587992 0.612733 0.620472 0.623028 0.627307 0.638934 0.649822 0.662755 0.672512 0.693910 0.708203 0.724627 0.726917 0.745951 0.831665 0.848294 0.874340 0.896805 0.910412 0.917228 0.925271 0.934981 0.939765 0.950531 0.972611 0.983672 0.988902 1.010386 1.023777 1.034421 1.054543 1.068979 1.080297 1.099793 1.114164 1.132107 1.147217 1.152258 1.182241 1.189876 1.231572 1.264012 1.279162 1.298344 1.305694 1.319321 1.382724 1.485093 1.493716 1.557205 1.762315 22.278186 22.338485 22.484638 22.503376 22.551254 22.555212 22.562540 22.593933 22.605201 22.633935 22.656937 22.678443 22.694995 22.750241 22.772792 22.789841 31.545722 41.554513 29.116618 22.046076 15.958287 15.957114 15.955175 15.957418 15.954605 15.954289 15.955953 15.955924 15.954891 15.954858 15.956178 15.954890 15.955602 15.955787 15.956296 15.954598 2.422866 1.940633 1.538881 1.501889 1.584352 1.680556 1.582759 1.649248 1.604859 1.727303 1.622779 1.560538 1.469076 1.484011 1.558397 1.155184 1.350807 1.530466 1.190183 1.265762 1.202311 1.407486 1.416744 1.281898 1.395277 1.300885 1.442200 1.294258 1.239679 1.214236 1.458705 1.189126 1.012618 1.402683 1.394008 1.214037 1.451443 1.565324 1.755720 1.587988 1.136505 1.585716 1.163252 1.265467 1.647318 1.457244 1.366655 1.376601 1.566244 1.658883 2.145693 1.320989 1.249910 1.277548 1.685720 1.181913 1.505237 1.743426 1.312566 1.387588 1.351455 1.134283 1.374485 1.186300 1.372057 1.479160 1.431820 1.417357 1.618337 1.688590 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4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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 1.13237 0.85933 0.94678 0.91212 1.10813 1.01032 1.30034 0.32370 0.22882 0.45824 1.15907 0.83117 0.81020 0.72228 0.95732 0.95300 1.19370 0.09508 0.06536 0.41577 1.17427 0.81425 0.73304 0.63979 0.93716 0.77463 0.94038 0.13208 0.07164 0.18371 1.17439 0.81415 0.74446 0.62912 0.74611 0.91574 0.92877 0.05872 0.16283 0.15098 1.17422 0.81421 0.74497 0.43655 0.84544 0.93351 0.85859 0.03519 0.15930 0.27976 1.17434 0.81390 0.75910 0.34177 0.94861 0.73613 0.87220 -0.03821 -0.05501 0.22608 1.17440 0.81412 0.76605 0.30674 0.84036 0.89384 0.83761 -0.11545 -0.06199 0.08629 1.17435 0.81386 0.75388 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0.22344 0.51622 0.25972 0.51633 0.26046 0.51571 0.25526 0.51659 0.26120 0.51659 0.26106 0.51617 0.25781 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.280136 -0.202956 -0.400954 -0.325275 -0.281747 0.221087 0.458030 0.302774 -0.375271 -0.385154 -0.377754 -0.377742 -0.225196 -0.220798 -0.262963 -0.239427 -0.231428 -0.250896 0.228903 0.246082 0.224676 0.220336 0.234275 0.240692 0.232888 0.217764 0.263302 0.224058 0.223210 0.229035 0.222210 0.222349 0.226026 0.00000 7.60254820e-01 -4.13142764e-01 8.25048298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9324 -1.0501 0.2097 2.2092 -100.6601 -92.2402 -110.1151 -5.0516 -2.4326 0.2359 0.3450 8.7649 -9.1100 -5.0516 -2.4326 0.2359 -8.4804 -8.3341 -0.7343 8.2043 12.4325 -3.8987 3.2856 -6.0089 2.8800 22.8946 -6203.8783 -1251.4832 -255.0199 33.1472 -104.4778 -6.7582 0.1605 18.4368 7.7664 -1275.4212 -1289.3338 -264.0664 19.3924 38.6901 10.4505 0 -747.6544637 3.989E-9 1.194E-5 0.2565214,6.5165153,-6.7730367,-3.7557189,-1.8086082,0.1753507 C01 [X(C16H15N1O1)] 0.7602548 -0.4131428 0.0825048 @ -0.000044976 0.000004136 -0.000016654 0.000002653 0.000039082 0.000001685 -0.000008830 -0.000017207 0.000005518 0.000056355 -0.000010242 -0.000008575 -0.000001662 -0.000027184 -0.000003798 0.000032562 0.000015189 -0.000001755 -0.000006894 -0.000009547 -0.000002841 -0.000027401 0.000012885 0.000002958 -0.000004710 -0.000019316 -0.000003815 -0.000009229 0.000010871 0.000004514 0.000008001 -0.000015471 0.000008910 0.000022034 0.000001702 -0.000009294 0.000007839 0.000001435 0.000010172 0.000004074 -0.000001427 -0.000003121 -0.000004100 0.000001364 0.000003938 -0.000004455 0.000005665 0.000003242 -0.000006383 0.000002318 0.000002913 0.000003858 -0.000001034 0.000006510 -0.000003425 0.000001204 -0.000012380 -0.000004194 0.000006900 -0.000006012 0.000002156 -0.000002958 -0.000009689 -0.000007098 -0.000007956 -0.000012114 -0.000000146 -0.000000112 0.000004825 0.000003846 0.000002691 0.000006647 0.000006157 0.000002952 -0.000005622 -0.000007165 0.000008030 0.000008515 -0.000005536 -0.000000202 -0.000003034 -0.000001623 -0.000006095 0.000008577 -0.000002783 0.000002780 -0.000001744 -0.000000714 -0.000001928 0.000005724 -0.000000839 0.000001527 0.000011980 0.000001720 -0.000000323 -0.000001692 0.000000908 0.000000271 0.000005510 222.1772999999999 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,3,4,5,8,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:33ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000155959 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,3,4,5,8,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:33ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17482.inp" -scrdir="/scratch/" chk=000155959-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155959 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000073 0.000016 0.004065 0.000957 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.243414e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.9846528217 210 492 210 63 63 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 33 33 33 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 0 222.1772999999999 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,3,4,5,8,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:33ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.893125 0.000000 2.483802 1.474498 0.000000 1.470229 2.450181 1.543141 0.000000 2.438758 1.408775 2.438471 2.737772 0.000000 1.425741 2.455429 2.815991 2.418537 1.377425 0.000000 4.295875 1.417141 2.528152 3.693743 2.478765 3.750010 0.000000 2.421006 3.832702 4.270317 3.727043 2.536566 1.471968 5.015216 0.000000 5.118859 2.473970 3.803296 4.710575 2.945986 4.286675 1.426638 5.305729 0.000000 5.218013 2.469601 2.965104 4.370802 3.745754 4.915285 1.425683 6.250414 2.450969 0.000000 3.746224 4.437850 5.194421 4.946888 3.048952 2.534938 5.371191 1.426206 5.388080 6.650839 0.000000 2.763258 4.957336 5.092453 4.177248 3.790434 2.505974 6.231421 1.424719 6.588951 7.420847 2.446411 0.000000 6.501418 3.759765 4.966460 5.986083 4.341029 5.692104 2.461081 6.678074 1.409213 2.820107 6.645575 7.978124 0.000000 6.579073 3.757836 4.361411 5.721580 4.917756 6.177977 2.461436 7.448700 2.820856 1.409995 7.703241 8.675096 2.435062 0.000000 7.144232 4.276001 5.207888 6.427509 5.173247 6.519314 2.858877 7.647857 2.457057 2.456690 7.715551 8.935095 1.414750 1.414086 0.000000 4.873110 5.843914 6.554917 6.180306 4.450033 3.822520 6.758374 2.464617 6.679229 8.046499 1.408600 2.821084 7.880789 9.066474 9.007428 0.000000 4.167620 6.248616 6.475384 5.586599 4.988464 3.804970 7.461444 2.464891 7.682822 8.694095 2.820908 1.410593 9.034779 9.905936 10.072882 2.440775 0.000000 5.053353 6.632294 7.114510 6.459219 5.265329 4.329564 7.698530 2.857797 7.731580 8.979693 2.452801 2.452730 9.001444 10.090882 10.115308 1.416263 1.414000 0.000000 3.426457 2.119928 1.103214 2.170383 3.343137 3.846677 2.633374 5.314295 3.950963 2.627657 6.233530 6.098597 4.904218 3.920779 4.908396 7.604467 7.495944 8.166682 0.000000 2.749055 2.139826 1.108252 2.179878 2.902782 3.127998 3.132964 4.452297 4.466320 3.346171 5.316616 5.247031 5.578428 4.737601 5.706655 6.636532 6.579641 7.192361 1.797811 0.000000 2.059409 3.419096 2.196928 1.101590 3.785738 3.313883 4.598977 4.478118 5.714687 5.051808 5.777779 4.671710 6.935619 6.400868 7.244987 6.932352 6.044427 7.056837 2.544936 2.507115 0.000000 2.113866 2.705095 2.182277 1.107976 2.971401 2.792807 3.734539 4.025664 4.530206 4.510532 5.215917 4.442169 5.762320 5.741768 6.293857 6.421048 5.815742 6.685544 2.496261 3.096269 1.809365 0.000000 3.425090 2.130360 3.414320 3.816626 1.089432 2.139453 2.676932 2.791376 2.648793 4.019990 2.771717 4.176214 3.957107 4.978235 4.968684 4.119373 5.170399 5.158465 4.229931 3.817941 4.873495 3.942853 0.000000 4.897661 2.718101 4.130296 4.733519 2.662575 3.892287 2.191133 4.697985 1.094507 3.448049 4.677287 5.964564 2.167549 3.914359 3.441142 5.890555 6.959763 6.937104 4.470415 4.842563 5.808380 4.460050 2.139549 0.000000 5.092044 2.714454 2.659057 4.144831 4.069270 5.042194 2.192589 6.432931 3.449981 1.094917 6.973296 7.502945 3.914174 2.166186 3.439707 8.374917 8.820450 9.216694 2.171497 2.797711 4.622135 4.472320 4.549363 4.365503 0.000000 4.141177 4.079796 5.062577 5.132787 2.769323 2.773677 4.790230 2.192196 4.685053 6.047100 1.095890 3.445895 5.850453 6.988197 6.917709 2.164222 3.916087 3.437557 6.053204 5.175665 6.052869 5.405992 2.168346 4.017078 6.462489 0.000000 2.372618 5.005890 4.850328 3.691563 4.059245 2.699571 6.352427 2.172828 6.865070 7.447844 3.434391 1.093519 8.270929 8.757782 9.136138 3.914577 2.180278 3.445604 5.777195 5.032085 3.984665 3.952757 4.673317 6.333506 7.421377 4.347891 0.000000 7.231181 4.636769 5.921306 6.820245 4.994089 6.308644 3.447731 7.136447 2.165478 3.916098 6.952911 8.434002 1.096072 3.432014 2.179856 8.079231 9.386593 9.237655 5.911396 6.565663 7.813384 6.508683 4.438877 2.479734 5.010237 6.128145 8.807136 0.000000 7.356454 4.633631 5.001302 6.406930 5.868655 7.075826 3.447975 8.384546 3.916865 2.166467 8.678593 9.581774 3.432237 1.096059 2.179404 10.049686 10.839244 11.060621 4.417513 5.254663 6.956988 6.483959 5.994089 5.010383 2.477455 7.968356 9.610662 4.344158 0.000000 8.236908 5.370744 6.276103 7.499204 6.243812 7.597307 3.953623 8.693799 3.449272 3.449144 8.695009 9.993256 2.185524 2.184908 1.094746 9.951686 11.105108 11.096404 5.915447 6.753213 8.295842 7.332913 5.976958 4.343410 4.341658 7.856053 10.213103 2.519378 2.518908 0.000000 5.853394 6.488835 7.335106 7.106697 5.115341 4.702125 7.250062 3.452984 7.023556 8.526708 2.169593 3.917123 8.108925 9.438901 9.265867 1.096104 3.436272 2.181122 8.370156 7.392608 7.904922 7.338736 4.587373 6.215658 8.927326 2.480806 5.010591 8.201506 10.427665 10.145361 0.000000 4.785869 7.127932 7.208140 6.168976 5.933300 4.676143 8.387122 3.452974 8.657746 9.591405 3.916987 2.171302 10.023213 10.836457 11.046005 3.436710 1.096117 2.179127 8.193503 7.302808 6.478398 6.374825 6.197872 7.940625 9.661214 5.012059 2.506390 10.385653 11.751043 12.088300 4.346175 0.000000 6.116701 7.716674 8.207376 7.531698 6.341407 5.425119 8.756199 3.953364 8.730710 10.044614 3.445299 3.446601 9.965556 11.131632 11.110429 2.184800 2.184438 1.095568 9.261104 8.263888 8.095700 7.743123 6.176510 7.901610 10.294357 4.339205 4.353353 10.141174 12.108122 12.069616 2.516827 2.517201 0.000000 C16H15NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,15,16,17,13,14,11,12,9,10,3,4,5,8,7,6,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:33ONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s2;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9833865 0.1988630 0.1701795 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= 9591 NPrTT= 49251 LenC2= 8460 LenP2D= 27662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.72D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.416519844262 -747.475963515215 -0.059443670954 -747.575525596714 -0.099562081499 -747.226095992926 0.349429603788 -747.621154718915 -0.395058725989 -747.653049298799 -0.031894579883 -747.654433950202 -0.001384651403 -747.654503867333 -0.000069917131 -747.654508017890 -0.000004150557 -747.654470126478 0.000037891412 -747.654469625801 0.000000500676 -747.654470525161 -0.000000899360 -747.654470678127 -0.000000152966 -747.654470714545 -0.000000036418 -747.654470715185 -0.000000000640 -747.654470715258 -0.000000000073 -747.654470715306 -0.000000000048 -747.654470715 17 7.437999058113e+02 -4.096355145382e+03 1.425916116034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284154. IVT= 154204 IEndB= 154204 NGot= 2818572288 MDV= 2572984995 LenX= 2572984995 LenY= 2572940454 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139786. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 1.22D+03 2.97D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.89D+02 3.91D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 8.93D-01 8.95D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.96D-04 1.38D-03. 73 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 5.07D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 3.37D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 9.53D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 478 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.547 5.553 180.634 8.631 -3.769 93.813 681.341 30.263 360.816 27.107 -12.968 159.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1645.200S 2017-08-31T15:16:30.000+02:00 -18.78876 -14.04379 -9.96287 -9.95343 -9.95220 -9.95106 -9.93134 -9.91442 -9.90869 -9.90817 -9.90689 -9.90525 -9.90062 -9.90007 -9.89974 -9.89800 -9.89713 -9.89327 -0.96859 -0.88606 -0.77279 -0.77175 -0.72631 -0.69711 -0.68037 -0.66974 -0.66678 -0.62922 -0.61293 -0.56189 -0.54892 -0.53611 -0.52571 -0.49647 -0.49147 -0.46623 -0.46060 -0.43835 -0.43439 -0.41453 -0.40521 -0.39166 -0.38768 -0.38534 -0.38330 -0.38255 -0.37193 -0.36372 -0.35733 -0.33738 -0.32841 -0.31926 -0.30447 -0.30312 -0.30103 -0.29770 -0.28143 -0.26726 -0.22799 -0.22622 -0.21792 -0.21425 -0.15156 -0.05554 -0.04013 -0.02904 -0.02139 0.03066 0.04362 0.07814 0.07912 0.09255 0.09679 0.10781 0.11057 0.12047 0.12587 0.13049 0.13488 0.13898 0.14186 0.14743 0.15433 0.16108 0.16202 0.17213 0.17636 0.18404 0.20050 0.20957 0.21655 0.21941 0.22073 0.22929 0.24207 0.24709 0.25875 0.26213 0.27046 0.27818 0.28323 0.28590 0.29064 0.29880 0.30993 0.31181 0.32020 0.32312 0.34013 0.34091 0.34498 0.34728 0.35324 0.36106 0.36423 0.36750 0.37803 0.37978 0.38565 0.39315 0.39922 0.39975 0.40956 0.41129 0.41326 0.41700 0.42726 0.43083 0.43807 0.44375 0.45790 0.47398 0.47695 0.48125 0.48534 0.50215 0.51454 0.52421 0.53040 0.55115 0.56220 0.58799 0.61273 0.62047 0.62303 0.62731 0.63893 0.64982 0.66275 0.67251 0.69391 0.70820 0.72463 0.72692 0.74595 0.83166 0.84829 0.87434 0.89680 0.91041 0.91723 0.92527 0.93498 0.93976 0.95053 0.97261 0.98367 0.98890 1.01039 1.02378 1.03442 1.05454 1.06897 1.08030 1.09979 1.11416 1.13210 1.14722 1.15225 1.18224 1.18987 1.23156 1.26401 1.27916 1.29834 1.30569 1.31932 1.38272 1.48509 1.49371 1.55721 1.76232 22.27818 22.33848 22.48464 22.50338 22.55125 22.55521 22.56254 22.59393 22.60520 22.63393 22.65694 22.67844 22.69499 22.75024 22.77279 22.78984 31.54572 41.55451 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.280135 -0.202949 -0.400958 -0.325277 -0.281726 0.221079 0.457988 0.302754 -0.375277 -0.385142 -0.377763 -0.377729 -0.225189 -0.220798 -0.262959 -0.239424 -0.231428 -0.250896 0.228903 0.246085 0.224675 0.220337 0.234271 0.240700 0.232890 0.217770 0.263306 0.224058 0.223211 0.229036 0.222209 0.222350 0.226028 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 O N C C C C C C C C C C C C C C C C -0.280135 -0.202949 0.074029 0.119735 -0.047455 0.221079 0.457988 0.302754 -0.134576 -0.152252 -0.159993 -0.114423 -0.001131 0.002413 -0.033923 -0.017216 -0.009077 -0.024868 0.00000 -7.63107626e-01 4.07524653e-01 8.41672424e-02 3.65547439e+02 5.55346044e+00 1.80634203e+02 8.63052903e+00 -3.76872514e+00 9.38134439e+01 -7.9187 -5.4220 -2.5355 0.0001 0.0005 0.0005 27.6955 51.5263 58.7249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6517 51.5204 58.7207 77.2154 99.9454 155.1669 177.5699 243.6834 255.2371 271.8709 315.8055 351.6253 401.8291 404.1410 412.6668 446.5556 495.0630 513.3851 523.2645 571.3381 600.1634 613.1402 617.6086 660.6785 693.6201 694.8394 754.2998 756.9830 767.4010 801.4722 812.5471 822.8266 847.5534 865.2125 883.2369 916.7561 937.1027 959.3919 975.0203 978.6480 979.6598 985.1983 993.4902 996.0411 1019.3494 1028.2279 1037.5408 1063.6564 1081.2907 1084.4237 1090.1977 1171.6514 1172.7376 1190.8575 1196.0262 1208.9336 1230.9169 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