Gaussian 09 GINC-KIMIK2073 CBGUSER 000047616 EM64L-G09RevD.01 14-May-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 202.1445999999999 0 1 AuxInfo=1/0/N:14,8,9,6,15,16,4,12,13,5,7,10,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;;;s6s8;s3s7;s1s2s7;s7;s10;s8;s12;s13s15;s4;s4;s5;s5;s6;s8;s8;s9;s12;s13;s14;s14;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10269.inp" -scrdir="/scratch/" chk=000047616.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 000047616 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 16 14 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 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 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 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 10 12 12 13 13 14 14 14 15 15 16 5 11 11 10 32 33 5 6 17 18 19 20 9 21 10 11 12 9 14 22 23 24 13 15 25 16 26 27 28 29 16 30 31 1.4217 1.3616 1.2213 1.4129 1.0104 1.0116 1.524 1.5028 1.0957 1.0969 1.0963 1.0971 1.3412 1.0873 1.3809 1.4847 1.382 1.5 1.5208 1.0966 1.0958 1.0871 1.3949 1.3948 1.086 1.3949 1.0871 1.0946 1.0953 1.0954 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 10 32 5 5 5 6 6 17 1 1 1 4 4 19 4 4 9 10 10 11 9 9 9 14 14 22 6 6 8 3 3 7 1 1 2 7 7 15 10 10 16 8 8 8 27 27 28 12 12 16 13 13 15 1 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 11 32 33 33 6 17 18 17 18 18 4 19 20 19 20 20 9 21 21 11 12 12 14 22 23 22 23 23 8 24 24 7 13 13 2 7 7 15 25 25 16 26 26 27 28 29 28 29 29 16 30 30 15 31 31 116.053 120.8498 119.6855 119.4567 111.7081 109.5435 109.1607 108.8252 110.0892 107.4155 109.6383 109.3459 109.5992 109.1971 110.2891 108.7503 123.8142 116.8533 119.3233 120.379 121.947 117.674 111.3617 110.3511 109.0614 109.3403 110.0326 106.5787 123.7765 119.5607 116.6542 121.8627 119.1023 119.035 125.98 110.7613 123.2587 119.0192 122.7011 118.2723 120.0009 120.7767 119.2224 110.1672 111.3304 111.202 107.9306 107.9806 108.1013 120.0008 120.009 119.9899 119.9971 120.0153 119.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 32 32 33 33 6 6 6 17 17 17 18 18 18 5 5 17 17 18 18 4 4 21 21 11 11 12 12 10 10 12 12 10 10 11 11 14 14 22 22 23 23 9 9 9 22 22 22 23 23 23 3 3 7 7 7 7 25 25 10 10 26 26 12 12 30 30 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 5 5 5 11 11 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 4 19 20 2 7 7 13 7 13 1 19 20 1 19 20 1 19 20 9 21 9 21 9 21 8 24 8 24 3 13 3 13 1 2 1 2 15 25 15 25 6 24 6 24 6 24 27 28 29 27 28 29 27 28 29 16 26 16 26 16 30 16 30 15 31 15 31 13 31 13 31 -179.9936 60.3166 -58.8038 -0.0146 -179.9422 -0.9118 179.0668 -179.8766 0.102 61.5322 -178.6869 -59.2407 -177.8129 -58.0321 61.4142 -60.4539 59.3269 178.7732 -119.7196 61.3914 119.2073 -59.6817 1.7308 -177.1582 -179.5944 1.5077 -0.7312 -179.6292 -0.0169 -179.9956 179.9747 -0.0039 149.9305 -29.9995 -30.0615 150.0085 0.0029 178.9978 179.9948 -1.0103 -90.0071 88.9203 31.6181 -149.4545 148.3712 -32.7013 -178.9243 61.3723 -59.241 58.8648 -60.8387 178.5481 -57.8689 -177.5724 61.8144 -179.9742 0.0339 0.0051 -179.9869 -0.0031 179.7776 -179.0427 0.7379 -0.0053 -179.9514 179.9868 0.0407 0.0043 179.9504 -179.7764 0.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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= 8515 NPrTT= 43165 LenC2= 7691 LenP2D= 25029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.51D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00417 0.00490 0.00527 0.00917 0.01245 0.01521 0.01617 0.01647 0.01867 0.01933 0.02097 0.02145 0.02156 0.02160 0.02173 0.02182 0.02218 0.02265 0.02839 0.04091 0.04239 0.04780 0.05406 0.05510 0.05565 0.05579 0.05608 0.05652 0.06307 0.09358 0.09432 0.11249 0.12832 0.12949 0.13582 0.14966 0.15740 0.15974 0.15983 0.16000 0.16001 0.16003 0.16009 0.16016 0.16035 0.16087 0.21683 0.21745 0.21967 0.22013 0.22051 0.22255 0.22408 0.24334 0.24696 0.24831 0.25170 0.28566 0.29870 0.30195 0.31767 0.32290 0.33415 0.33999 0.34031 0.34064 0.34085 0.34122 0.34186 0.34202 0.34291 0.34575 0.35061 0.35149 0.35167 0.35245 0.35277 0.35322 0.40274 0.41589 0.43122 0.43618 0.45362 0.45820 0.46238 0.46401 0.46829 0.48859 0.50670 0.57364 0.70977 0.88885 RFO step: Lambda=-5.43954276D-08. 1 2 3 0.00206184 0.00000204 0.00000000 0.00000058 0.00000006 0.00000006 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 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 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 2.81164 2.63681 2.40715 2.60824 1.94121 1.92090 2.90010 2.86355 2.09957 2.08970 2.08903 2.09002 2.56529 2.08303 2.73048 2.78112 2.69312 2.86236 2.93184 2.09186 2.09750 2.08371 2.70579 2.65057 2.06712 2.64844 2.07283 2.08930 2.08787 2.09049 2.68864 2.06784 2.07181 2.02659 2.05795 2.10085 2.12436 1.98173 1.85904 1.90793 1.91958 1.92406 1.86707 1.86966 1.89553 1.89717 1.95361 1.95850 1.88782 2.18042 2.02617 2.07657 2.09142 2.08535 2.10642 1.95847 1.91508 1.91360 1.91543 1.89597 1.86272 2.18732 2.07150 2.02407 2.11979 2.10035 2.06305 2.11298 1.97675 2.19346 2.11932 2.05560 2.10826 2.11120 2.07377 2.09821 1.93821 1.93227 1.93631 1.89073 1.88272 1.88161 2.07778 2.10379 2.10161 2.10965 2.08198 2.09156 -3.11123 1.05884 -0.99132 -0.02139 3.12212 0.00982 -3.13249 -3.13939 0.00148 1.14464 -3.06257 -0.93617 -3.02320 -0.94723 1.17917 -1.01166 1.06431 -3.09248 -2.15694 0.97683 2.04519 -1.10423 -0.00947 3.12430 3.12509 0.01071 -0.00847 -3.12285 0.00443 -3.13647 -3.13568 0.00661 3.11532 -0.02425 -0.02778 3.11584 -0.00476 3.13469 3.13833 -0.00541 -2.08452 1.03052 0.04972 -3.11842 2.09020 -1.07794 -3.11606 1.06603 -1.02236 1.03308 -1.06802 3.12678 -0.99745 -3.09855 1.09625 3.13855 -0.00160 -0.00373 3.13930 -0.00018 3.14081 -3.13956 0.00143 -0.00118 -3.14086 3.13895 -0.00073 0.00320 -3.14031 -3.13780 0.00188 -0.00004 0.00005 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00001 -0.00007 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00000 0.00002 -0.00009 -0.00007 0.00001 0.00005 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00007 -0.00007 -0.00001 0.00005 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00004 -0.00011 -0.00002 0.00013 0.00010 -0.00008 -0.00012 0.00008 0.00003 -0.00002 0.00006 0.00000 -0.00006 -0.00005 0.00005 0.00000 -0.00015 0.00009 0.00006 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00052 0.00052 0.00053 -0.00050 -0.00055 0.00005 -0.00009 0.00010 -0.00004 -0.00013 -0.00009 -0.00013 -0.00009 -0.00005 -0.00009 -0.00009 -0.00005 -0.00009 0.00038 0.00037 0.00032 0.00031 0.00032 0.00031 0.00016 -0.00004 0.00017 -0.00003 -0.00007 0.00006 0.00005 0.00018 -0.00027 -0.00032 -0.00039 -0.00044 -0.00009 -0.00006 0.00003 0.00006 -0.00205 -0.00186 -0.00194 -0.00174 -0.00207 -0.00187 -0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00005 -0.00008 -0.00004 -0.00009 -0.00003 -0.00003 -0.00016 -0.00016 -0.00004 -0.00011 -0.00006 -0.00013 0.00004 0.00002 0.00003 0.00001 0.00006 0.00009 0.00013 0.00016 -0.00013 0.00014 -0.00007 0.00010 0.00003 -0.00003 0.00008 0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 -0.00003 -0.00008 -0.00002 0.00002 -0.00002 -0.00006 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00008 0.00005 -0.00001 -0.00004 -0.00012 0.00007 0.00001 0.00008 -0.00003 0.00001 0.00004 0.00000 0.00014 -0.00017 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00005 0.00002 -0.00008 -0.00009 -0.00001 0.00015 -0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00012 -0.00012 0.00000 -0.00002 0.00007 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00181 0.00200 0.00190 -0.00003 -0.00009 -0.00018 0.00001 -0.00005 0.00013 -0.00010 -0.00017 -0.00029 -0.00003 -0.00010 -0.00022 0.00002 -0.00006 -0.00017 0.00168 0.00166 0.00162 0.00160 0.00159 0.00156 -0.00019 -0.00022 -0.00017 -0.00020 0.00035 0.00017 0.00020 0.00002 -0.00034 -0.00040 -0.00019 -0.00025 -0.00005 -0.00003 -0.00020 -0.00018 -0.00050 -0.00047 -0.00061 -0.00058 -0.00055 -0.00052 -0.00018 -0.00018 -0.00018 -0.00008 -0.00009 -0.00009 -0.00005 -0.00005 -0.00006 -0.00019 -0.00017 -0.00001 0.00001 0.00006 0.00009 0.00004 0.00007 0.00003 -0.00006 0.00000 -0.00008 -0.00005 0.00003 -0.00008 0.00000 -0.00015 0.00023 -0.00008 0.00003 0.00003 -0.00002 0.00009 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00007 -0.00005 -0.00002 -0.00012 -0.00015 -0.00001 0.00006 0.00000 -0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00006 -0.00011 -0.00013 0.00011 -0.00003 0.00008 -0.00003 0.00001 0.00004 0.00004 0.00013 -0.00019 0.00000 -0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00000 0.00006 0.00000 -0.00008 0.00003 0.00005 0.00004 -0.00003 0.00011 -0.00002 -0.00008 -0.00007 0.00008 -0.00001 -0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00006 0.00008 -0.00005 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00233 0.00252 0.00243 -0.00053 -0.00064 -0.00013 -0.00008 0.00004 0.00009 -0.00022 -0.00026 -0.00041 -0.00012 -0.00016 -0.00031 -0.00007 -0.00011 -0.00026 0.00207 0.00203 0.00195 0.00191 0.00191 0.00187 -0.00004 -0.00027 0.00000 -0.00023 0.00028 0.00023 0.00025 0.00021 -0.00061 -0.00072 -0.00058 -0.00069 -0.00013 -0.00009 -0.00016 -0.00012 -0.00255 -0.00232 -0.00254 -0.00232 -0.00262 -0.00239 -0.00019 -0.00015 -0.00021 -0.00012 -0.00009 -0.00014 -0.00013 -0.00009 -0.00015 -0.00022 -0.00019 -0.00017 -0.00015 0.00002 -0.00002 -0.00002 -0.00006 0.00006 -0.00004 0.00004 -0.00006 0.00002 0.00012 0.00005 0.00016 2.81149 2.63705 2.40707 2.60827 1.94125 1.92087 2.90019 2.86356 2.09954 2.08970 2.08903 2.09000 2.56529 2.08299 2.73055 2.78107 2.69310 2.86224 2.93169 2.09186 2.09756 2.08371 2.70574 2.65056 2.06713 2.64846 2.07283 2.08930 2.08790 2.09048 2.68861 2.06783 2.07180 2.02664 2.05800 2.10091 2.12425 1.98160 1.85915 1.90790 1.91967 1.92403 1.86708 1.86970 1.89557 1.89731 1.95342 1.95850 1.88782 2.18037 2.02622 2.07657 2.09136 2.08534 2.10648 1.95848 1.91500 1.91363 1.91549 1.89600 1.86269 2.18742 2.07148 2.02399 2.11972 2.10043 2.06304 2.11295 1.97672 2.19352 2.11931 2.05560 2.10827 2.11121 2.07379 2.09819 1.93818 1.93233 1.93639 1.89068 1.88267 1.88158 2.07779 2.10380 2.10159 2.10966 2.08197 2.09155 -3.10889 1.06136 -0.98889 -0.02192 3.12148 0.00969 -3.13257 -3.13935 0.00157 1.14442 -3.06283 -0.93658 -3.02332 -0.94739 1.17886 -1.01173 1.06421 -3.09273 -2.15488 0.97885 2.04713 -1.10232 -0.00756 3.12617 3.12505 0.01044 -0.00847 -3.12308 0.00471 -3.13623 -3.13543 0.00682 3.11471 -0.02497 -0.02836 3.11515 -0.00489 3.13460 3.13817 -0.00553 -2.08707 1.02819 0.04718 -3.12074 2.08758 -1.08034 -3.11625 1.06587 -1.02257 1.03296 -1.06811 3.12663 -0.99758 -3.09865 1.09610 3.13833 -0.00179 -0.00390 3.13915 -0.00016 3.14079 -3.13959 0.00137 -0.00112 -3.14090 3.13899 -0.00080 0.00322 -3.14019 -3.13774 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.008246 0.002063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.061857e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 10 12 12 13 13 14 14 14 15 15 16 5 11 11 10 32 33 5 6 17 18 19 20 9 21 10 11 12 9 14 22 23 24 13 15 25 16 26 27 28 29 16 30 31 1.4879 1.3953 1.2738 1.3802 1.0272 1.0165 1.5347 1.5153 1.111 1.1058 1.1055 1.106 1.3575 1.1023 1.4449 1.4717 1.4251 1.5147 1.5515 1.107 1.1099 1.1027 1.4318 1.4026 1.0939 1.4015 1.0969 1.1056 1.1049 1.1062 1.4228 1.0943 1.0964 -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 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 5 10 10 32 5 5 5 6 6 17 1 1 1 4 4 19 4 4 9 10 10 11 9 9 9 14 14 22 6 6 8 3 3 7 1 1 2 7 7 15 10 10 16 8 8 8 27 27 28 12 12 16 13 13 15 1 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 11 32 33 33 6 17 18 17 18 18 4 19 20 19 20 20 9 21 21 11 12 12 14 22 23 22 23 23 8 24 24 7 13 13 2 7 7 15 25 25 16 26 26 27 28 29 28 29 29 16 30 30 15 31 31 116.1148 117.9118 120.37 121.7166 113.5446 106.5149 109.3165 109.984 110.2403 106.9752 107.1236 108.6056 108.7 111.9334 112.2137 108.1644 124.9291 116.0907 118.9787 119.8294 119.4815 120.689 112.2122 109.7261 109.6413 109.7463 108.6309 106.7263 125.324 118.6884 115.9707 121.4548 120.3412 118.204 121.0648 113.2592 125.6758 121.4282 117.7773 120.7944 120.9631 118.818 120.2188 111.0514 110.7108 110.9423 108.3307 107.8717 107.8085 119.048 120.5384 120.4136 120.8741 119.2885 119.8373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 32 32 33 33 6 6 6 17 17 17 18 18 18 5 5 17 17 18 18 4 4 21 21 11 11 12 12 10 10 12 12 10 10 11 11 14 14 22 22 23 23 9 9 9 22 22 22 23 23 23 3 3 7 7 7 7 25 25 10 10 26 26 12 12 30 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 5 5 5 11 11 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 4 19 20 2 7 7 13 7 13 1 19 20 1 19 20 1 19 20 9 21 9 21 9 21 8 24 8 24 3 13 3 13 1 2 1 2 15 25 15 25 6 24 6 24 6 24 27 28 29 27 28 29 27 28 29 16 26 16 26 16 30 16 30 15 31 15 31 13 31 13 -178.2601 60.6672 -56.7984 -1.2254 178.8844 0.5625 -179.4784 -179.8741 0.085 65.5832 -175.4723 -53.6388 -173.2166 -54.2721 67.5614 -57.9638 60.9807 -177.1858 -123.5837 55.968 117.1805 -63.2678 -0.5426 179.0091 179.0545 0.6137 -0.4852 -178.9261 0.2537 -179.7063 -179.6613 0.3787 178.4946 -1.3896 -1.5914 178.5243 -0.2726 179.6043 179.8132 -0.31 -119.4343 59.0443 2.849 -178.6724 119.7597 -61.7617 -178.5371 61.0787 -58.5771 59.1911 -61.1931 179.1511 -57.1498 -177.534 62.8102 179.8258 -0.0916 -0.2138 179.8688 -0.0105 179.9552 -179.8836 0.0821 -0.0677 -179.9582 179.8485 -0.042 0.1833 -179.9268 -179.7824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:14,8,9,6,15,16,4,12,13,5,7,10,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;;;s6s8;s3s7;s1s2s7;s7;s10;s8;s12;s13s15;s4;s4;s5;s5;s6;s8;s8;s9;s12;s13;s14;s14;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302044 0.000000 4.122297 2.739211 0.000000 2.408357 4.219642 6.393631 0.000000 1.421691 2.718895 5.058021 1.524013 0.000000 2.915768 4.891276 7.022422 1.502790 2.505042 0.000000 2.343384 2.384328 2.441989 4.737202 3.662876 4.994176 0.000000 4.720320 6.796864 8.507314 3.910987 4.840456 2.507155 6.150725 0.000000 3.577915 5.769391 7.556923 2.510098 3.566984 1.341220 5.339504 1.499995 0.000000 3.573725 2.914433 1.412927 5.961507 4.789864 6.344230 1.380931 7.501050 6.687231 0.000000 1.361558 1.221327 2.878787 3.671300 2.361226 4.181067 1.484732 5.863961 4.856680 2.486999 0.000000 2.688797 3.539177 3.714575 4.803820 4.086059 4.683273 1.381980 5.285310 4.717235 2.415877 2.453618 0.000000 4.690657 4.286828 2.420635 7.048460 6.009537 7.273211 2.392218 8.062699 7.411367 1.394946 3.760585 2.789609 0.000000 4.705844 6.603587 8.005361 4.667632 5.203050 3.329694 5.572437 1.520760 2.494899 6.857065 5.602866 4.497136 7.226630 0.000000 4.057054 4.733724 4.202528 6.100542 5.465026 5.880664 2.392808 6.055985 5.697419 2.789716 3.738529 1.394809 2.415906 5.042672 0.000000 4.883264 5.033309 3.700305 7.107669 6.290964 7.075714 2.762633 7.430430 6.985605 2.416073 4.247095 2.415889 1.394882 6.436498 1.394808 0.000000 3.351339 4.825429 7.159813 1.095707 2.154162 2.126410 5.693522 4.500939 3.196797 6.869830 4.496170 5.855803 8.023268 5.449712 7.174056 8.155285 0.000000 2.660160 4.627642 6.445125 1.096888 2.150146 2.143346 4.829994 4.126822 2.627493 5.980394 3.946359 4.851690 6.983876 4.903580 6.045418 7.011780 1.767250 0.000000 2.062963 2.699362 4.902096 2.150200 1.096333 3.444876 4.005506 5.825258 4.465749 4.907601 2.644083 4.686007 6.200862 6.241606 6.026907 6.676080 2.464420 2.467573 0.000000 2.066672 2.682685 5.318515 2.164648 1.097070 2.755298 4.004282 5.049519 3.979578 5.115396 2.637388 4.452309 6.364005 5.350649 5.844243 6.670417 2.503116 3.064635 1.782904 0.000000 3.370874 5.002416 7.322940 2.217390 2.858674 1.087315 5.326761 2.724123 2.099886 6.679678 4.450013 5.041977 7.635514 3.422214 6.253259 7.452744 2.551794 3.101392 3.852754 2.670414 0.000000 5.203864 7.116846 9.059628 4.170608 5.105579 2.692407 6.753365 1.096608 2.143978 8.125322 6.315801 5.979946 8.767699 2.149385 6.827174 8.195539 4.555568 4.602024 6.111046 5.108421 2.509577 0.000000 5.555448 7.725245 9.315053 4.597635 5.678576 3.325726 6.955876 1.095847 2.127090 8.273371 6.743536 6.026711 8.754104 2.157624 6.671280 8.041295 5.125012 4.613782 6.592759 5.995407 3.679742 1.757613 0.000000 3.705119 5.997730 7.520408 2.730850 3.825478 2.102204 5.369864 2.212413 1.087091 6.640762 5.004469 4.744558 7.297717 3.059041 5.627330 6.858551 3.472841 2.386289 4.558946 4.483918 3.064942 3.055157 2.413450 0.000000 2.420565 3.829836 4.610009 4.145036 3.687132 3.774623 2.170474 4.209670 3.720455 3.411211 2.688418 1.086006 3.875177 3.449426 2.135389 3.388030 5.206054 4.264652 4.479484 4.027742 4.120038 4.897177 4.983367 3.855912 0.000000 5.660438 4.997355 2.655482 8.022063 6.927997 8.321084 3.384892 9.146632 8.479417 2.163240 4.646849 3.876646 1.087109 8.298996 3.395784 2.146649 8.968131 7.931249 7.015455 7.272116 8.682956 9.854633 9.825192 8.334874 4.962073 0.000000 5.761949 7.568590 8.918445 5.690223 6.244587 4.288400 6.487356 2.158411 3.442848 7.728253 6.594154 5.345268 7.992396 1.094627 5.720484 7.097686 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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 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|18 H 1S|2S|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 1.13229 0.85933 0.94742 0.87862 1.03979 1.18030 1.24350 0.16988 0.34954 0.43170 1.13243 0.85926 0.96719 0.85171 1.24940 1.12804 1.03832 0.41817 0.26421 0.35202 1.15903 0.83139 0.81120 0.76393 0.97642 0.96501 1.21136 0.21230 0.21689 0.55592 1.17422 0.81417 0.72667 0.64825 0.87320 0.91148 0.91557 0.10259 0.15568 0.17315 1.17432 0.81420 0.74796 0.58066 0.84014 0.81050 0.97373 0.04216 0.08161 0.18571 1.17442 0.81411 0.75587 0.45296 0.79506 0.89692 0.90839 0.21501 0.02276 0.12329 1.17415 0.81383 0.74804 0.41672 0.91557 0.91208 0.85969 -0.11047 -0.06004 0.23324 1.17423 0.81426 0.72798 0.62276 0.89269 0.88829 0.91284 0.14123 0.12013 0.15828 1.17445 0.81408 0.75869 0.46591 0.77998 0.89815 0.91360 0.19238 0.04903 0.13519 1.17438 0.81388 0.76787 0.31537 0.93361 0.86677 0.78654 -0.11729 -0.03137 0.16438 1.17449 0.81382 0.80257 0.20453 0.82431 0.90728 0.76649 0.08147 0.09715 0.14272 1.17435 0.81391 0.75553 0.54631 0.96000 0.92659 0.74609 0.17671 -0.00854 0.22691 1.17427 0.81411 0.74660 0.51266 0.92974 0.91488 0.81470 0.17660 0.06436 0.26428 1.17424 0.81437 0.72957 0.66207 0.89798 0.90436 0.91586 0.16909 0.18574 0.21966 1.17432 0.81415 0.74918 0.50368 0.91526 0.93600 0.79208 0.00306 0.13435 0.25389 1.17441 0.81411 0.75935 0.50089 0.93110 0.93707 0.74813 0.02646 0.08977 0.23430 0.51353 0.28011 0.51529 0.26287 0.51868 0.25491 0.51753 0.26022 0.52171 0.24537 0.51774 0.26878 0.51821 0.27498 0.52189 0.24529 0.51640 0.21536 0.51911 0.25514 0.51589 0.26811 0.51463 0.26134 0.51483 0.26896 0.52060 0.24804 0.52075 0.24966 0.48614 0.16314 0.49961 0.20332 0.3469 0.0357 -1.0117 1.0701 -79.6279 -89.7506 -98.6982 -0.4070 4.2417 2.7327 9.7310 -0.3917 -9.3393 -0.4070 4.2417 2.7327 -116.5206 -2.1541 -1.4244 -6.7326 -11.6406 -6.4993 9.5117 -5.0654 -14.1283 -4.7334 -4117.9285 -1680.8492 -229.5375 67.2320 63.4301 -81.9596 7.8886 -22.1425 -10.4061 -931.0523 -814.2463 -347.7292 -12.5803 14.6114 -11.7975 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 0 202.1445999999999 AuxInfo=1/0/N:14,8,9,6,15,16,4,12,13,5,7,10,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;;;s6s8;s3s7;s1s2s7;s7;s10;s8;s12;s13s15;s4;s4;s5;s5;s6;s8;s8;s9;s12;s13;s14;s14;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324620 0.000000 4.283589 2.682824 0.000000 2.431772 4.223297 6.611303 0.000000 1.487855 2.718716 5.224718 1.534667 0.000000 2.994153 4.929256 7.097195 1.515326 2.551339 0.000000 2.394730 2.444403 2.464573 4.815470 3.761560 5.128390 0.000000 4.856440 6.908119 8.570041 3.969463 4.947783 2.552424 6.364510 0.000000 3.696710 5.865903 7.748995 2.548445 3.659639 1.357494 5.534318 1.514696 0.000000 3.733990 2.941586 1.380222 6.163757 4.967971 6.505713 1.444908 7.703005 6.948517 0.000000 1.395341 1.273807 2.898905 3.730494 2.447108 4.276559 1.471704 6.012260 4.994429 2.523722 0.000000 2.750870 3.709874 3.750147 4.888987 4.237882 4.958888 1.425139 5.700982 5.006449 2.479035 2.517508 0.000000 4.861472 4.368324 2.439630 7.272567 6.214438 7.480193 2.468498 8.323568 7.717414 1.431842 3.819379 2.823076 0.000000 5.124957 7.145000 8.355395 4.912854 5.633922 3.630833 6.080252 1.551462 2.545214 7.322439 6.095571 5.165032 7.690444 0.000000 4.152862 4.905574 4.248397 6.225054 5.639476 6.182348 2.466366 6.526536 6.036389 2.868261 3.810238 1.402620 2.456602 5.695624 0.000000 5.023309 5.157971 3.721470 7.295978 6.486645 7.343049 2.836678 7.815161 7.331039 2.465606 4.308374 2.435056 1.401493 6.984168 1.422765 0.000000 3.376696 4.808769 7.357960 1.111043 2.135184 2.163652 5.768085 4.581684 3.245255 7.055225 4.554844 5.956540 8.236024 5.728375 7.309315 8.341400 0.000000 2.646760 4.632160 6.835692 1.105822 2.168127 2.162981 4.882878 4.190562 2.676226 6.264724 3.980194 4.768215 7.270301 4.985004 6.028979 7.170135 1.781760 0.000000 2.117856 2.679920 5.228724 2.201061 1.105469 3.512674 4.089991 5.956420 4.587932 5.148626 2.721599 4.733190 6.450277 6.650714 6.112663 6.847321 2.456342 2.540488 0.000000 2.119459 2.644110 5.205630 2.204953 1.105993 2.799209 4.062750 5.132276 4.051334 5.123348 2.695337 4.704630 6.425877 5.872705 6.085466 6.821952 2.548949 3.106083 1.790974 0.000000 3.427987 4.989915 7.174387 2.231696 2.868624 1.102294 5.424713 2.780640 2.123149 6.702939 4.510347 5.409907 7.723209 3.906661 6.628940 7.690145 2.608422 3.128517 3.876507 2.670434 0.000000 5.063617 6.878008 8.589434 4.189383 5.021188 2.674564 6.567308 1.106967 2.156745 7.837518 6.118107 6.077949 8.527833 2.189267 6.952382 8.142622 4.692192 4.669324 6.077864 4.963260 2.438236 0.000000 5.785419 7.894687 9.628060 4.583773 5.755699 3.257631 7.386154 1.109949 2.157898 8.748479 7.008776 6.671635 9.350884 2.176995 7.455816 8.784837 5.033870 4.696903 6.700294 5.989029 3.533916 1.778929 0.000000 3.826429 6.124307 7.908787 2.768161 3.933645 2.120317 5.583700 2.230008 1.102654 7.021348 5.157698 4.907337 7.710566 2.873741 5.863195 7.220377 3.505605 2.430152 4.706583 4.573305 3.096975 3.123515 2.591302 0.000000 2.348074 3.975858 4.622892 4.099121 3.750452 4.074141 2.163472 4.743284 3.989949 3.457577 2.702510 1.093874 3.916752 4.290800 2.175980 3.436313 5.199366 3.903028 4.364656 4.334385 4.650103 5.223876 5.668980 3.824869 0.000000 5.847460 5.047221 2.667739 8.274984 7.139423 8.511962 3.461276 9.373934 8.790142 2.183456 4.702178 3.919968 1.096895 8.720405 3.450588 2.171362 9.204938 8.299408 7.307407 7.284439 8.704510 9.535600 10.412258 8.803397 5.013642 0.000000 6.149516 8.074369 9.175354 5.920272 6.639361 4.554849 6.974357 2.204929 3.504353 8.139063 7.052312 6.044200 8.417457 1.105611 6.435641 7.662085 6.674802 6.047280 7.681658 6.783071 4.668263 2.538388 2.509631 3.886629 5.250453 9.405936 0.000000 4.520566 6.371770 7.390855 4.795127 5.219069 3.608565 5.186139 2.200036 2.820820 6.355814 5.314901 4.306901 6.698665 1.104855 4.820684 6.039699 5.714551 4.949836 6.252385 5.391001 3.793359 2.545704 3.101849 3.226373 3.557138 7.706428 1.792047 0.000000 5.295795 7.439970 8.561882 5.120489 5.907741 4.043345 6.174662 2.204020 2.805521 7.436638 6.301580 5.095452 7.708392 1.106241 5.510960 6.871695 5.976080 4.948648 6.835084 6.331027 4.565519 3.113187 2.545056 2.689617 4.165472 8.758067 1.787970 1.786640 0.000000 4.784171 5.857760 5.342600 6.591856 6.238537 6.407814 3.458125 6.372063 6.026732 3.962497 4.689799 2.173583 3.446104 5.360704 1.094253 2.190420 7.696952 6.297471 6.775762 6.748382 6.925754 6.908844 7.211290 5.752413 2.518647 4.351871 6.026368 4.588980 5.023768 0.000000 6.090396 6.235446 4.598346 8.317413 7.562674 8.303097 3.933027 8.566906 8.187425 3.452948 5.404724 3.429128 2.160914 7.596597 2.185963 1.096356 9.378101 8.148918 7.928351 7.903662 8.658291 8.923081 9.502068 8.036817 4.346711 2.489924 8.183547 6.673681 7.423114 2.522208 0.000000 3.876634 1.883567 1.027245 6.042795 4.574066 6.633456 2.635197 8.339132 7.434450 2.070664 2.500146 4.048760 3.357589 8.311237 4.822678 4.532801 6.684128 6.358382 4.493599 4.467799 6.659073 8.302440 9.381737 7.652419 4.743185 3.688820 9.167597 7.397972 8.576321 5.902739 5.485791 0.000000 5.299588 3.618735 1.016494 7.623457 6.222272 8.100207 3.385703 9.517914 8.740062 2.087325 3.915306 4.564030 2.641903 9.239732 4.835534 4.036204 8.353456 7.844101 6.184649 6.163504 8.146888 9.517195 10.585518 8.899216 5.510135 2.432034 10.020024 8.244822 9.445050 5.913132 4.737051 1.785047 0.000000 0.7258194 0.2761689 0.2103257 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= 192 192 192 192 192 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= 8515 NPrTT= 43165 LenC2= 7608 LenP2D= 24592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.478121559604 -709.604059182035 -0.125937622431 -709.728171275221 -0.124112093186 -708.778455537847 0.949715737374 -709.727298494061 -0.948842956214 -709.833572832660 -0.106274338599 -709.834398108186 -0.000825275526 -709.834611416831 -0.000213308645 -709.834699289184 -0.000087872353 -709.834702653069 -0.000003363885 -709.834655198461 0.000047454608 -709.834655398636 -0.000000200176 -709.834655464085 -0.000000065448 -709.834655581686 -0.000000117601 -709.834655605275 -0.000000023589 -709.834655606222 -0.000000000947 -709.834655606284 -0.000000000062 -709.834655606312 -0.000000000028 -709.834655606 18 7.073320286912e+02 -3.771471926440e+03 1.296050862630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36482148e-01 1.40379555e-02 -3.98045851e-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 8 7 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 0.005453291 0.018555593 -0.008766904 -0.008896231 -0.059099694 0.021289033 0.004676174 0.018182683 -0.005042527 -0.002189265 0.009156460 0.001679078 0.022330373 -0.027485664 0.001368680 -0.000612128 -0.008414862 -0.005138262 0.042080068 -0.026395134 0.004144559 0.004756029 -0.003923268 -0.002270646 0.006234595 0.005586171 -0.000599513 -0.043558764 -0.040564782 0.001812200 -0.016211604 0.055372955 -0.015424231 0.004991831 0.028377476 -0.002262122 -0.013741052 0.017156562 -0.003376729 -0.003110021 0.009300700 0.003422159 0.012726021 0.014352949 0.001314885 -0.009992880 0.002221362 -0.001903490 0.001183736 -0.009451460 0.000832572 0.000021527 0.001297350 -0.005700024 -0.004337805 -0.007155131 -0.000123468 -0.000517620 -0.003825969 0.006192343 0.002136256 -0.001826659 0.009457888 0.003635240 -0.002681044 0.004927557 0.004550407 0.005117958 -0.003602212 -0.003244019 0.000409999 -0.008550699 0.005170878 -0.005683968 -0.000471977 -0.006022704 -0.002347763 -0.000624038 0.001624319 0.007252475 0.003714626 -0.003597250 -0.003472140 0.003466944 -0.004726416 0.002466830 -0.004335704 0.002777520 0.005543224 0.000289285 -0.004134448 0.005111344 -0.000972980 0.003920197 -0.004011725 0.006321513 -0.003376258 0.000877174 -0.001067797 0.059099694 0.013810709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.860259789196 -709.860271227381 -0.000011438185 -709.860271096472 0.000000130909 -709.860271270676 -0.000000174204 -709.860271279687 -0.000000009011 -709.860271282362 -0.000000002675 -709.860271282791 -0.000000000429 -709.860271282811 -0.000000000020 -709.860271283 8 7.062353401754e+02 -3.720032634423e+03 1.271090666579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 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 -18.795489 -18.751658 -14.002619 -10.020200 -9.959410 -9.952031 -9.913974 -9.910023 -9.904590 -9.904378 -9.902751 -9.895842 -9.895363 -9.894459 -9.894215 -9.880873 -0.997698 -0.918462 -0.842343 -0.762443 -0.733425 -0.705831 -0.687193 -0.660134 -0.644961 -0.593974 -0.566865 -0.550659 -0.533634 -0.509661 -0.491624 -0.477880 -0.464809 -0.450246 -0.429086 -0.412577 -0.403429 -0.395961 -0.395302 -0.380767 -0.372381 -0.370701 -0.356234 -0.353401 -0.344517 -0.327020 -0.326432 -0.320221 -0.311919 -0.306954 -0.293315 -0.289640 -0.282582 -0.274424 -0.248348 -0.226167 -0.223502 -0.208956 -0.176998 -0.073456 -0.020502 -0.012633 0.013186 0.060468 0.076186 0.086452 0.106039 0.108314 0.110873 0.116030 0.120756 0.126327 0.130092 0.141877 0.145699 0.154611 0.158506 0.163180 0.167907 0.179293 0.185447 0.189965 0.191264 0.196613 0.200860 0.206282 0.214646 0.222429 0.225056 0.247844 0.256269 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-0.000008169 -0.000000057 -0.000001757 -0.000003790 0.000005553 0.000005104 -0.000006179 0.000001719 -0.000006665 0.000004243 -0.000001560 -0.000001623 0.000009286 -0.000014697 -0.000003971 0.000014174 0.000001553 -0.000003851 202.1445999999999 AuxInfo=1/0/N:14,8,9,6,15,16,4,12,13,5,7,10,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;;;s6s8;s3s7;s1s2s7;s7;s10;s8;s12;s13s15;s4;s4;s5;s5;s6;s8;s8;s9;s12;s13;s14;s14;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000047616 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:14,8,9,6,15,16,4,12,13,5,7,10,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;;;s6s8;s3s7;s1s2s7;s7;s10;s8;s12;s13s15;s4;s4;s5;s5;s6;s8;s8;s9;s12;s13;s14;s14;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7925.inp" -scrdir="/scratch/" chk=000047616-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 000047616 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 16 14 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 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 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 2 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 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| 0.000143 0.000032 0.079174 0.024687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.576431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.8463598838 194 452 194 59 59 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 0 202.1445999999999 AuxInfo=1/0/N:14,8,9,6,15,16,4,12,13,5,7,10,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;;;s6s8;s3s7;s1s2s7;s7;s10;s8;s12;s13s15;s4;s4;s5;s5;s6;s8;s8;s9;s12;s13;s14;s14;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324620 0.000000 4.283589 2.682824 0.000000 2.431772 4.223296 6.611303 0.000000 1.487856 2.718716 5.224718 1.534666 0.000000 2.994153 4.929256 7.097195 1.515326 2.551339 0.000000 2.394730 2.444403 2.464573 4.815470 3.761561 5.128391 0.000000 4.856440 6.908119 8.570040 3.969464 4.947782 2.552424 6.364510 0.000000 3.696709 5.865903 7.748994 2.548445 3.659638 1.357493 5.534318 1.514696 0.000000 3.733989 2.941586 1.380222 6.163757 4.967971 6.505713 1.444907 7.703004 6.948516 0.000000 1.395340 1.273807 2.898906 3.730493 2.447107 4.276559 1.471705 6.012259 4.994429 2.523723 0.000000 2.750870 3.709874 3.750148 4.888987 4.237883 4.958888 1.425139 5.700982 5.006449 2.479035 2.517509 0.000000 4.861472 4.368324 2.439630 7.272567 6.214438 7.480194 2.468498 8.323568 7.717414 1.431843 3.819380 2.823077 0.000000 5.124956 7.145000 8.355395 4.912854 5.633921 3.630832 6.080252 1.551462 2.545214 7.322438 6.095570 5.165031 7.690444 0.000000 4.152862 4.905575 4.248398 6.225054 5.639476 6.182348 2.466366 6.526536 6.036389 2.868261 3.810239 1.402619 2.456603 5.695623 0.000000 5.023309 5.157970 3.721469 7.295978 6.486644 7.343049 2.836678 7.815161 7.331038 2.465605 4.308374 2.435056 1.401493 6.984167 1.422765 0.000000 3.376696 4.808769 7.357960 1.111043 2.135184 2.163653 5.768085 4.581685 3.245255 7.055225 4.554844 5.956540 8.236024 5.728375 7.309316 8.341400 0.000000 2.646760 4.632159 6.835692 1.105822 2.168126 2.162981 4.882878 4.190562 2.676226 6.264724 3.980194 4.768215 7.270301 4.985004 6.028979 7.170135 1.781759 0.000000 2.117857 2.679920 5.228724 2.201060 1.105469 3.512674 4.089992 5.956420 4.587932 5.148626 2.721598 4.733190 6.450277 6.650714 6.112663 6.847321 2.456342 2.540487 0.000000 2.119460 2.644109 5.205629 2.204953 1.105994 2.799209 4.062750 5.132276 4.051334 5.123347 2.695336 4.704631 6.425877 5.872705 6.085466 6.821951 2.548950 3.106083 1.790974 0.000000 3.427987 4.989916 7.174387 2.231696 2.868624 1.102293 5.424714 2.780640 2.123149 6.702939 4.510347 5.409907 7.723210 3.906661 6.628940 7.690145 2.608422 3.128517 3.876507 2.670435 0.000000 5.063616 6.878008 8.589434 4.189383 5.021187 2.674563 6.567308 1.106967 2.156745 7.837517 6.118106 6.077949 8.527832 2.189266 6.952382 8.142622 4.692192 4.669324 6.077863 4.963260 2.438235 0.000000 5.785419 7.894687 9.628059 4.583773 5.755699 3.257631 7.386154 1.109949 2.157898 8.748478 7.008776 6.671634 9.350884 2.176995 7.455815 8.784837 5.033870 4.696903 6.700293 5.989029 3.533916 1.778929 0.000000 3.826428 6.124307 7.908787 2.768161 3.933644 2.120316 5.583700 2.230008 1.102653 7.021347 5.157698 4.907336 7.710566 2.873740 5.863194 7.220376 3.505605 2.430152 4.706582 4.573305 3.096974 3.123514 2.591302 0.000000 2.348074 3.975858 4.622892 4.099122 3.750452 4.074142 2.163472 4.743285 3.989949 3.457577 2.702511 1.093874 3.916752 4.290800 2.175979 3.436313 5.199367 3.903028 4.364656 4.334385 4.650103 5.223876 5.668980 3.824869 0.000000 5.847459 5.047221 2.667739 8.274983 7.139422 8.511961 3.461275 9.373934 8.790141 2.183456 4.702178 3.919968 1.096895 8.720404 3.450589 2.171362 9.204938 8.299408 7.307407 7.284438 8.704510 9.535599 10.412258 8.803397 5.013642 0.000000 6.149516 8.074369 9.175354 5.920272 6.639360 4.554848 6.974357 2.204928 3.504353 8.139062 7.052311 6.044200 8.417458 1.105612 6.435641 7.662086 6.674802 6.047280 7.681658 6.783071 4.668262 2.538387 2.509631 3.886629 5.250454 9.405936 0.000000 4.520566 6.371770 7.390855 4.795127 5.219069 3.608565 5.186139 2.200036 2.820820 6.355814 5.314902 4.306901 6.698665 1.104855 4.820683 6.039699 5.714552 4.949836 6.252385 5.391002 3.793360 2.545704 3.101849 3.226373 3.557138 7.706428 1.792046 0.000000 5.295795 7.439970 8.561882 5.120490 5.907740 4.043345 6.174662 2.204020 2.805521 7.436637 6.301580 5.095451 7.708392 1.106242 5.510960 6.871694 5.976080 4.948648 6.835084 6.331028 4.565519 3.113187 2.545056 2.689617 4.165472 8.758067 1.787970 1.786639 0.000000 4.784170 5.857760 5.342600 6.591857 6.238537 6.407814 3.458125 6.372063 6.026732 3.962497 4.689800 2.173582 3.446104 5.360704 1.094252 2.190419 7.696953 6.297471 6.775762 6.748382 6.925754 6.908843 7.211289 5.752413 2.518646 4.351871 6.026369 4.588980 5.023768 0.000000 6.090396 6.235446 4.598346 8.317414 7.562675 8.303098 3.933027 8.566906 8.187425 3.452949 5.404725 3.429129 2.160914 7.596597 2.185964 1.096356 9.378102 8.148918 7.928351 7.903663 8.658291 8.923081 9.502068 8.036817 4.346711 2.489925 8.183548 6.673681 7.423114 2.522208 0.000000 3.876634 1.883567 1.027246 6.042795 4.574066 6.633456 2.635198 8.339132 7.434450 2.070665 2.500146 4.048761 3.357589 8.311237 4.822679 4.532801 6.684128 6.358381 4.493599 4.467798 6.659074 8.302440 9.381736 7.652419 4.743185 3.688820 9.167597 7.397972 8.576321 5.902739 5.485792 0.000000 5.299588 3.618735 1.016495 7.623457 6.222272 8.100207 3.385703 9.517915 8.740062 2.087326 3.915306 4.564031 2.641904 9.239732 4.835534 4.036204 8.353457 7.844101 6.184650 6.163504 8.146889 9.517195 10.585518 8.899216 5.510135 2.432034 10.020024 8.244822 9.445051 5.913132 4.737052 1.785048 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:14,8,9,6,15,16,4,12,13,5,7,10,11,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:33OO1NCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;;;s6s8;s3s7;s1s2s7;s7;s10;s8;s12;s13s15;s4;s4;s5;s5;s6;s8;s8;s9;s12;s13;s14;s14;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7258194 0.2761689 0.2103257 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= 8515 NPrTT= 43165 LenC2= 7608 LenP2D= 24592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.528111976729 -709.642384248751 -0.114272272022 -709.733017726505 -0.090633477754 -708.980071378298 0.752946348207 -709.787348372293 -0.807276993995 -709.855475242736 -0.068126870443 -709.859641195590 -0.004165952854 -709.860241932971 -0.000600737382 -709.860309301372 -0.000067368401 -709.860316268061 -0.000006966688 -709.860280871108 0.000035396952 -709.860280410727 0.000000460381 -709.860281132061 -0.000000721334 -709.860281167898 -0.000000035837 -709.860281202555 -0.000000034658 -709.860281204513 -0.000000001957 -709.860281204560 -0.000000000047 -709.860281204580 -0.000000000020 -709.860281205 18 7.062352319227e+02 -3.720032572736e+03 1.271090699725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615144. 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= 18915 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= 7.97D-15 1.00D-09 XBig12= 4.05D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.12D+02 2.33D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 4.25D-01 7.97D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.31D-04 1.06D-03. 56 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.84D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.98D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 8.29D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.021 -3.534 189.826 -14.641 -14.748 97.486 320.061 11.676 377.769 -46.158 -58.978 167.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1712.100S 2017-05-14T05:24:39.000+02:00 -18.79549 -18.75165 -14.00262 -10.02019 -9.95941 -9.95203 -9.91397 -9.91002 -9.90459 -9.90437 -9.90275 -9.89586 -9.89536 -9.89447 -9.89422 -9.88087 -0.99770 -0.91846 -0.84234 -0.76244 -0.73343 -0.70583 -0.68719 -0.66013 -0.64496 -0.59397 -0.56686 -0.55066 -0.53363 -0.50966 -0.49163 -0.47788 -0.46481 -0.45024 -0.42909 -0.41258 -0.40343 -0.39596 -0.39530 -0.38076 -0.37238 -0.37070 -0.35624 -0.35340 -0.34452 -0.32702 -0.32643 -0.32022 -0.31192 -0.30695 -0.29332 -0.28964 -0.28258 -0.27442 -0.24835 -0.22616 -0.22350 -0.20896 -0.17700 -0.07345 -0.02050 -0.01264 0.01319 0.06047 0.07619 0.08645 0.10604 0.10832 0.11087 0.11602 0.12075 0.12633 0.13009 0.14188 0.14570 0.15460 0.15850 0.16318 0.16791 0.17929 0.18545 0.18996 0.19126 0.19661 0.20086 0.20629 0.21465 0.22243 0.22508 0.24786 0.25628 0.26380 0.26642 0.27220 0.27619 0.28280 0.29169 0.29673 0.29983 0.30600 0.32099 0.33455 0.33621 0.33962 0.35232 0.35713 0.36403 0.36494 0.36943 0.37987 0.38520 0.39051 0.39745 0.40452 0.40934 0.41233 0.42486 0.43335 0.43589 0.43919 0.45331 0.47197 0.47729 0.48688 0.49875 0.50245 0.51470 0.52093 0.53706 0.55906 0.57817 0.60845 0.61112 0.62006 0.63972 0.65477 0.68174 0.69489 0.71481 0.72495 0.76368 0.77515 0.81799 0.82621 0.86023 0.88935 0.89308 0.90851 0.92370 0.95283 0.95767 0.97559 0.97839 1.00245 1.03371 1.04617 1.05694 1.06438 1.08364 1.09094 1.10448 1.11432 1.12642 1.13053 1.13846 1.17853 1.18077 1.20847 1.22490 1.26287 1.32472 1.34321 1.36707 1.39529 1.42190 1.49255 1.68558 1.77764 22.27810 22.40541 22.50531 22.51834 22.56708 22.58098 22.59081 22.64292 22.65459 22.67713 22.69465 22.73028 22.77944 31.50519 41.52749 41.56840 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 O N 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 -0.282334 -0.326687 -0.684886 -0.478537 -0.243911 -0.157175 0.062497 -0.440330 -0.158396 0.325871 0.240283 -0.315819 -0.396431 -0.669632 -0.268151 -0.195534 0.198845 0.221787 0.230782 0.223762 0.221033 0.207037 0.202417 0.218135 0.269906 0.217863 0.214963 0.227871 0.209001 0.228323 0.223641 0.374183 0.299624 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 O O N C C C C C C C C C C C C C -0.282334 -0.326687 -0.011080 -0.057904 0.210633 0.063858 0.062497 -0.030877 0.059739 0.325871 0.240283 -0.045913 -0.178567 -0.017796 -0.039829 0.028107 0.00000 -7.91973888e-02 1.67568176e-01 3.29193394e-02 1.89020964e+02 -3.53403956e+00 1.89826168e+02 -1.46410750e+01 -1.47484344e+01 9.74859165e+01 -6.4429 -2.7512 -0.0006 0.0006 0.0006 6.5221 13.8125 16.2317 37.0397 1 2 3 4 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