Gaussian 09 GINC-KIMIK2075 CBGUSER 000282779 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:17,10,12,14,15,11,8,9,13,7,6,16,3,4,5,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NC3C3C3C3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s3;s4;s5;s6;;s11;s7;s8;s9s14;s1s11s13;s12;s2;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10842.inp" -scrdir="/scratch/" chk=000282779.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000282779 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 17 17 17 16 5 6 18 4 6 7 5 8 9 10 13 19 14 20 15 21 22 23 24 12 16 25 26 17 27 28 16 29 15 30 31 32 33 34 1.2173 1.4142 1.4039 1.0021 1.4495 1.4035 1.4412 1.4345 1.4054 1.4049 1.477 1.3469 1.1029 1.3865 1.0916 1.3867 1.0847 1.1042 1.1042 1.0981 1.533 1.5155 1.1088 1.1088 1.5252 1.1093 1.1093 1.4779 1.0894 1.4164 1.0888 1.0891 1.0964 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 6 4 4 6 3 3 5 2 2 4 2 2 3 3 3 13 4 4 14 5 5 15 6 6 6 22 22 23 12 12 12 16 16 25 11 11 11 17 17 27 7 7 16 8 8 15 9 9 14 1 1 11 12 12 12 32 32 33 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 18 18 6 7 7 5 8 8 4 9 9 3 10 10 13 19 19 14 20 20 15 21 21 22 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 16 29 29 15 30 30 14 31 31 11 13 13 32 33 34 33 34 34 108.6044 125.2967 126.0989 107.0282 128.2587 124.7131 107.3543 134.0307 118.615 107.5112 130.0217 122.467 109.5019 121.2601 129.238 125.8822 115.3574 118.7605 118.9775 119.4833 121.5393 117.0953 121.2025 121.7023 111.0336 111.0331 113.9424 106.5529 106.9446 106.9455 112.0652 110.1412 110.1407 109.4221 109.412 105.4435 111.9039 109.4548 109.4536 110.3721 110.3731 105.0546 120.7139 122.0898 117.1964 121.4601 119.9048 118.6351 121.3852 119.8356 118.7792 122.308 122.4651 115.2269 110.9424 111.7592 111.7593 107.3174 107.3182 107.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 5 5 18 18 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 2 2 4 4 2 2 2 3 3 3 3 3 19 19 4 4 20 20 5 5 21 21 16 16 16 25 25 25 26 26 26 12 12 25 25 26 26 11 11 11 27 27 27 28 28 28 7 7 29 29 8 8 30 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 15 15 15 15 4 9 4 9 3 10 3 10 5 8 5 8 2 10 2 10 13 19 13 19 2 9 2 9 14 20 14 20 15 21 15 21 22 23 24 22 23 24 16 29 16 29 15 30 15 30 14 31 14 31 17 27 28 17 27 28 17 27 28 1 13 1 13 1 13 32 33 34 32 33 34 32 33 34 1 11 1 11 9 31 9 31 0.0023 179.9985 179.9888 -0.015 -0.0026 179.9972 -179.9889 0.0108 -0.0003 -179.998 179.995 -0.0027 0.0018 -179.9979 -179.9938 0.0065 0.0071 -179.9934 -179.9983 0.0012 -0.0012 -179.9978 179.9969 0.0004 179.9972 -0.0038 -0.0003 179.9986 -179.9959 0.0056 -0.0003 -179.9987 120.8094 -120.8383 -0.014 -59.1909 59.1614 179.9857 -179.9994 0.0009 0.0011 -179.9986 0.0002 -179.9994 -179.9987 0.0016 0.0001 180.0 179.9985 -0.0016 179.9685 -57.3515 57.2881 -57.969 64.7109 179.3506 57.9193 -179.4008 -64.7611 -0.065 179.9381 -122.5371 57.466 122.3994 -57.5975 -179.9994 -60.2686 60.2686 57.8438 177.5747 -61.8881 -57.8436 61.8873 -177.5755 0.031 -179.9721 -179.9693 0.0276 -0.0001 -180.0 179.9995 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8103 LenP2D= 26284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.52D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00432 0.00514 0.01034 0.01088 0.01453 0.01514 0.01571 0.01621 0.01694 0.01753 0.01776 0.01969 0.01998 0.02051 0.02079 0.02132 0.02145 0.02153 0.02180 0.02749 0.02762 0.03248 0.03530 0.04073 0.04808 0.05308 0.05516 0.05538 0.07310 0.07377 0.08343 0.09949 0.12130 0.13230 0.13669 0.15907 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16034 0.16051 0.16069 0.16621 0.21594 0.21917 0.21982 0.22012 0.22450 0.22694 0.22874 0.23862 0.24699 0.25001 0.25134 0.25664 0.27102 0.29079 0.29984 0.30865 0.32141 0.32641 0.32706 0.32747 0.32899 0.33224 0.33292 0.33426 0.33901 0.34092 0.34168 0.34178 0.34715 0.34920 0.34947 0.34976 0.35419 0.36029 0.36312 0.37521 0.40192 0.41679 0.42023 0.42668 0.43397 0.44183 0.45038 0.46963 0.47296 0.48148 0.55568 0.79649 RFO step: Lambda=-1.14506495D-07. 1 2 3 0.00173361 0.00000262 0.00000000 0.00000213 0.00000002 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 A59 A60 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 2.40729 2.65728 2.62991 1.92491 2.77094 2.67933 2.72669 2.71682 2.68148 2.66224 2.84038 2.60284 2.08168 2.66585 2.06563 2.66639 2.07063 2.08803 2.08806 2.08661 2.90848 2.90071 2.10067 2.10045 2.91639 2.08998 2.09016 2.79849 2.06970 2.68956 2.07018 2.07001 2.08900 2.09203 2.09181 1.92412 2.18451 2.17456 1.86022 2.29061 2.13235 1.87037 2.35170 2.06111 1.86991 2.26225 2.15102 1.90015 2.11764 2.26539 2.25802 2.02983 1.99533 2.08126 2.11571 2.08622 2.04713 2.12478 2.11128 1.94322 1.94332 1.94606 1.86886 1.87944 1.87938 1.99422 1.92582 1.92750 1.88533 1.88819 1.83539 1.96133 1.90181 1.90321 1.92547 1.92579 1.84222 2.10881 2.13133 2.04304 2.11782 2.08484 2.08052 2.10803 2.08720 2.08795 2.11846 2.13885 2.02587 1.94087 1.94318 1.94041 1.87919 1.87956 1.87765 -0.00011 3.14033 3.14124 -0.00150 0.00031 3.14068 -3.14105 -0.00068 0.00030 -3.13880 -3.14068 0.00341 -0.00037 -3.14060 3.14068 0.00044 0.01180 -3.13142 -3.12910 0.01087 -0.00012 -3.14065 3.13946 -0.00107 3.13967 -0.00059 0.00079 -3.13948 -3.13980 0.00138 0.00047 -3.14153 2.10302 -2.09596 0.00352 -1.04008 1.04413 -3.13958 3.13983 0.00250 -0.00016 -3.13750 0.00003 -3.14126 3.14032 -0.00097 0.00039 3.14142 -3.14080 0.00023 -3.11179 -0.97221 1.03043 -0.98358 1.15600 -3.12454 1.03815 -3.10546 -1.10282 0.00984 -3.13505 -2.14042 0.99787 2.16444 -0.98045 3.14106 -1.04652 1.04684 1.01489 3.11050 -1.07933 -1.01394 1.08167 -3.10816 0.01077 -3.12748 -3.13487 0.01006 -0.00065 3.14151 3.14064 -0.00039 -0.00004 -0.00001 0.00000 0.00000 -0.00009 0.00005 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00006 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 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0.00004 0.00111 0.00124 0.00119 0.00066 0.00079 0.00074 0.00098 0.00111 0.00106 0.00270 0.00267 0.00302 0.00299 0.00295 0.00292 0.00030 0.00028 0.00029 0.00029 0.00028 0.00029 0.00026 0.00024 0.00025 -0.00032 -0.00029 -0.00026 -0.00022 0.00001 -0.00003 0.00002 -0.00001 2.40727 2.65727 2.62991 1.92491 2.77080 2.67940 2.72662 2.71679 2.68147 2.66221 2.84036 2.60280 2.08165 2.66579 2.06563 2.66638 2.07062 2.08802 2.08804 2.08663 2.90844 2.90064 2.10070 2.10038 2.91626 2.08997 2.09022 2.79848 2.06969 2.68956 2.07018 2.07000 2.08900 2.09204 2.09183 1.92411 2.18454 2.17454 1.86025 2.29045 2.13249 1.87039 2.35160 2.06119 1.86992 2.26227 2.15099 1.90011 2.11759 2.26548 2.25790 2.02995 1.99534 2.08119 2.11573 2.08627 2.04709 2.12477 2.11132 1.94322 1.94330 1.94595 1.86890 1.87948 1.87944 1.99405 1.92580 1.92777 1.88509 1.88823 1.83554 1.96141 1.90171 1.90319 1.92559 1.92570 1.84223 2.10873 2.13141 2.04304 2.11783 2.08484 2.08051 2.10807 2.08721 2.08790 2.11847 2.13885 2.02586 1.94080 1.94324 1.94044 1.87917 1.87958 1.87761 -0.00042 3.14001 3.14117 -0.00158 0.00091 3.14093 -3.14069 -0.00067 0.00073 -3.13840 -3.14056 0.00348 -0.00100 -3.14084 3.14033 0.00048 0.01223 -3.13079 -3.12902 0.01114 -0.00020 -3.14073 3.13941 -0.00111 3.13980 -0.00052 0.00087 -3.13945 -3.13981 0.00140 0.00046 -3.14151 2.10390 -2.09503 0.00444 -1.03963 1.04463 -3.13909 3.13996 0.00256 -0.00023 -3.13763 -0.00004 -3.14134 3.14030 -0.00100 0.00042 3.14149 -3.14080 0.00027 -3.11067 -0.97097 1.03162 -0.98292 1.15678 -3.12381 1.03913 -3.10435 -1.10176 0.01254 -3.13238 -2.13740 1.00087 2.16739 -0.97753 3.14136 -1.04623 1.04713 1.01519 3.11078 -1.07904 -1.01368 1.08191 -3.10791 0.01045 -3.12777 -3.13513 0.00984 -0.00064 3.14148 3.14067 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000019 0.008020 0.001734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.082802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 17 17 17 16 5 6 18 4 6 7 5 8 9 10 13 19 14 20 15 21 22 23 24 12 16 25 26 17 27 28 16 29 15 30 31 32 33 34 1.2739 1.4062 1.3917 1.0186 1.4663 1.4178 1.4429 1.4377 1.419 1.4088 1.5031 1.3774 1.1016 1.4107 1.0931 1.411 1.0957 1.1049 1.105 1.1042 1.5391 1.535 1.1116 1.1115 1.5433 1.106 1.1061 1.4809 1.0952 1.4233 1.0955 1.0954 1.1055 1.1071 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 6 4 4 6 3 3 5 2 2 4 2 2 3 3 3 13 4 4 14 5 5 15 6 6 6 22 22 23 12 12 12 16 16 25 11 11 11 17 17 27 7 7 16 8 8 15 9 9 14 1 1 11 12 12 12 32 32 33 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 18 18 6 7 7 5 8 8 4 9 9 3 10 10 13 19 19 14 20 20 15 21 21 22 23 24 23 24 24 16 25 26 25 26 26 17 27 28 27 28 28 16 29 29 15 30 30 14 31 31 11 13 13 32 33 34 33 34 34 110.2438 125.1634 124.5929 106.5829 131.2423 122.1747 107.1643 134.7425 118.093 107.1382 129.6174 123.2444 108.8708 121.3316 129.7975 129.3753 116.3007 114.324 119.2472 121.221 119.5318 117.2918 121.7409 120.9674 111.3382 111.344 111.5013 107.0778 107.6843 107.6803 114.2601 110.3414 110.4378 108.0215 108.1853 105.1602 112.3761 108.9659 109.0458 110.3214 110.3396 105.5514 120.8261 122.116 117.0575 121.3424 119.4527 119.2048 120.7813 119.5878 119.6309 121.3789 122.547 116.0738 111.2035 111.3357 111.1771 107.6694 107.6908 107.5817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 18 18 5 5 18 18 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 2 2 4 4 2 2 2 3 3 3 3 3 19 19 4 4 20 20 5 5 21 21 16 16 16 25 25 25 26 26 26 12 12 25 25 26 26 11 11 11 27 27 27 28 28 28 7 7 29 29 8 8 30 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 15 15 15 4 9 4 9 3 10 3 10 5 8 5 8 2 10 2 10 13 19 13 19 2 9 2 9 14 20 14 20 15 21 15 21 22 23 24 22 23 24 16 29 16 29 15 30 15 30 14 31 14 31 17 27 28 17 27 28 17 27 28 1 13 1 13 1 13 32 33 34 32 33 34 32 33 34 1 11 1 11 9 31 9 -0.0064 179.9276 179.98 -0.086 0.0176 179.9475 -179.9689 -0.0389 0.0171 -179.8397 -179.9477 0.1954 -0.0212 -179.9433 179.9475 0.0254 0.6759 -179.4172 -179.2843 0.6227 -0.0068 -179.9461 179.8779 -0.0613 179.8901 -0.0339 0.0451 -179.8789 -179.8975 0.0791 0.0271 -179.9963 120.494 -120.0896 0.2016 -59.5923 59.8241 -179.8847 179.8992 0.1431 -0.0093 -179.7653 0.0017 -179.981 179.927 -0.0557 0.0222 179.9901 -179.9545 0.0134 -178.2923 -55.7037 59.0393 -56.3548 66.2337 -179.0232 59.4815 -177.9299 -63.1869 0.564 -179.6251 -122.637 57.1739 124.0133 -56.1758 179.9695 -59.961 59.9796 58.1491 178.2187 -61.8408 -58.0946 61.975 -178.0845 0.617 -179.1916 -179.6151 0.5764 -0.037 179.9951 179.9457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,10,12,14,15,11,8,9,13,7,6,16,3,4,5,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NC3C3C3C3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s3;s4;s5;s6;;s11;s7;s8;s9s14;s1s11s13;s12;s2;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448776 0.000000 4.262564 2.292671 0.000000 5.310417 2.297516 1.449513 0.000000 6.541568 1.414168 2.323670 1.434533 0.000000 5.163808 1.403896 1.403510 2.294003 2.288574 0.000000 2.822316 3.679908 1.441164 2.600980 3.731766 2.520020 0.000000 5.634278 3.617394 2.628341 1.405426 2.442180 3.685719 3.320945 0.000000 7.789542 2.555200 3.670034 2.489081 1.404930 3.665937 5.024496 2.862218 0.000000 5.257230 2.510900 2.602692 3.745780 3.694226 1.477029 3.158751 5.113979 5.014903 0.000000 2.398013 7.292030 5.010584 5.483902 6.904285 6.280680 3.781670 5.185065 7.875232 6.858004 0.000000 2.769823 8.617495 6.325184 6.942882 8.344916 7.500742 4.983077 6.712817 9.369122 7.872558 1.532993 0.000000 2.365921 4.769291 2.483235 3.128508 4.492389 3.770934 1.346883 3.273185 5.608185 4.505607 2.527841 3.874258 0.000000 7.008310 4.158002 3.821017 2.405341 2.764553 4.627164 4.682450 1.386495 2.444370 6.102343 6.384512 7.917060 4.643045 0.000000 7.964973 3.748220 4.225153 2.806701 2.381462 4.620001 5.382042 2.445114 1.386670 6.062120 7.625844 9.155621 5.641388 1.416437 0.000000 1.217326 6.110484 3.824472 4.603585 5.949430 4.972498 2.455953 4.683471 7.085774 5.406132 1.515454 2.528266 1.477915 6.022675 7.090117 0.000000 4.284717 9.825726 7.544100 7.967939 9.398372 8.799704 6.286729 7.509078 10.295383 9.287873 2.533922 1.525195 5.060949 8.574892 9.903689 3.884009 0.000000 7.311318 1.002135 3.257954 3.264715 2.154502 2.152448 4.599372 4.528270 2.908158 2.797699 8.268106 9.567851 5.741157 4.899710 4.248543 7.049017 10.801845 0.000000 2.504371 4.072933 2.157472 3.529787 4.457135 2.717283 1.102880 4.395552 5.824206 2.792090 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0.21614 1.17426 0.81430 0.72335 0.60171 0.84786 0.88881 0.92889 0.06557 0.08878 0.22083 1.17431 0.81387 0.74843 0.53584 0.91330 0.93596 0.79753 0.03706 0.07410 0.28329 1.17436 0.81408 0.75002 0.53505 0.91277 0.94277 0.77103 -0.01254 0.16378 0.25030 1.17437 0.81414 0.75388 0.52186 0.92641 0.92624 0.76967 0.04924 0.02747 0.24817 1.17454 0.81377 0.78732 0.33161 0.94051 0.88272 0.67812 0.05760 0.02270 0.16561 1.17422 0.81433 0.72565 0.67520 0.90834 0.89216 0.91978 0.20120 0.17115 0.22178 0.49994 0.19726 0.51119 0.22975 0.52127 0.26531 0.51973 0.24306 0.50563 0.23584 0.50563 0.23584 0.51145 0.26256 0.50873 0.26636 0.50871 0.26638 0.51143 0.27281 0.51142 0.27273 0.52256 0.27644 0.51932 0.25343 0.51892 0.25370 0.51531 0.26147 0.51548 0.27672 0.51549 0.27671 -4.8615 -0.2168 -0.0438 4.8665 -91.6177 -90.7941 -105.5685 17.7111 0.1532 0.4856 4.3757 5.1993 -9.5751 17.7111 0.1532 0.4856 -157.5464 -12.9232 -26.3707 -65.2176 1.6919 -8.8121 2.5152 -5.8271 -8.0225 -0.1493 -6169.3240 -1634.4749 -144.3745 70.3915 -34.1350 -40.5248 -17.0692 -28.2835 -22.7702 -1352.1169 -1151.7656 -332.8366 -4.0765 -14.2872 -13.2567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,10,12,14,15,11,8,9,13,7,6,16,3,4,5,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NC3C3C3C3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s3;s4;s5;s6;;s11;s7;s8;s9s14;s1s11s13;s12;s2;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433104 0.000000 4.311090 2.285494 0.000000 5.454446 2.288165 1.466318 0.000000 6.631306 1.406173 2.336935 1.437680 0.000000 5.130490 1.391690 1.417842 2.312374 2.295299 0.000000 2.874137 3.659591 1.442902 2.649840 3.757752 2.504204 0.000000 5.894285 3.617796 2.663239 1.418977 2.449845 3.719855 3.417265 0.000000 7.926602 2.547243 3.692763 2.504460 1.408796 3.671335 5.071288 2.879140 0.000000 5.137858 2.524172 2.645303 3.792820 3.721731 1.503066 3.148971 5.179726 5.033792 0.000000 2.452610 7.393037 5.108332 5.709177 7.112894 6.339511 3.840404 5.536037 8.160805 6.846249 0.000000 2.848245 8.709162 6.433286 7.171042 8.548243 7.556704 5.066725 7.068168 9.648283 7.847694 1.539102 0.000000 2.417783 4.834359 2.549648 3.283604 4.628591 3.816352 1.377365 3.500084 5.785662 4.521050 2.558807 3.926051 0.000000 7.301497 4.172109 3.876298 2.441235 2.785479 4.673979 4.797355 1.410708 2.464144 6.176365 6.804239 8.343189 4.899131 0.000000 8.200513 3.765500 4.277424 2.844386 2.408010 4.659426 5.476826 2.470723 1.410994 6.120702 8.006626 9.537964 5.876141 1.423255 0.000000 1.273883 6.137692 3.874316 4.754829 6.069296 4.975647 2.486093 4.940567 7.259091 5.351697 1.534988 2.581943 1.480899 6.321050 7.347122 0.000000 4.380703 9.953672 7.668932 8.222234 9.641812 8.882538 6.378770 7.893445 10.629652 9.290297 2.561060 1.543287 5.119693 9.050968 10.344638 3.948435 0.000000 7.271523 1.018618 3.263608 3.272344 2.159796 2.141038 4.582708 4.543631 2.902140 2.787389 8.366370 9.648797 5.809865 4.923059 4.269884 7.068774 10.925045 0.000000 2.460791 4.041787 2.168862 3.572790 4.470660 2.694418 1.101576 4.485464 5.851823 2.761888 4.122007 5.088172 2.088185 5.842591 6.416116 2.603780 6.530901 4.830487 0.000000 5.359818 4.482675 3.019627 2.194604 3.455844 4.304657 3.301145 1.093085 3.971890 5.660958 4.638949 6.177691 2.950848 2.169120 3.453893 4.270695 6.898841 5.459169 4.401952 0.000000 8.824339 2.885866 4.525291 3.499522 2.193058 4.206242 5.950783 3.974870 1.095730 5.396280 9.199571 10.670223 6.775124 3.461601 2.186913 8.234633 11.688859 2.849930 6.630841 5.067597 0.000000 4.788381 3.259533 3.003660 4.254185 4.351284 2.165349 3.186038 5.571456 5.677007 1.104939 6.643938 7.539065 4.481723 6.645565 6.693791 5.135369 9.013257 3.557936 2.607944 5.938746 6.084964 0.000000 4.797047 3.257318 3.005060 4.254137 4.349557 2.165430 3.189198 5.572478 5.675011 1.104952 6.634881 7.534458 4.479679 6.645937 6.692801 5.134888 8.994380 3.554535 2.619553 5.941250 6.082168 1.777328 0.000000 6.219386 2.636389 3.522257 4.438169 4.012850 2.166806 4.216919 5.856637 5.161398 1.104187 7.947811 8.948345 5.593844 6.685539 6.400315 6.455759 10.394198 2.470107 3.864940 6.471119 5.298337 1.783636 1.783601 0.000000 3.162767 7.463257 5.223741 5.652773 7.064356 6.508953 4.092306 5.329919 8.022307 7.140163 1.111627 2.189525 2.786073 6.518704 7.765027 2.155851 2.791060 8.450816 4.520878 4.386618 9.077001 7.103517 6.865161 8.223771 0.000000 3.171871 7.470508 5.226100 5.643601 7.061037 6.520574 4.096852 5.304653 8.013419 7.162265 1.111510 2.190668 2.781309 6.490504 7.745458 2.157914 2.817032 8.461465 4.533395 4.349376 9.071710 6.904652 7.114618 8.246778 1.765624 0.000000 2.733346 8.810860 6.580046 7.435720 8.763929 7.601564 5.182877 7.461515 9.921335 7.753748 2.167592 1.105970 4.191805 8.772030 9.906224 2.792837 2.188703 9.713008 5.053036 6.638364 10.911252 7.501015 7.293474 8.837132 2.553965 3.095966 0.000000 2.786717 8.841813 6.605274 7.444168 8.779147 7.640097 5.212841 7.450000 9.927843 7.809803 2.168696 1.106064 4.207206 8.754150 9.897947 2.819700 2.189005 9.748904 5.099040 6.615960 10.922347 7.352061 7.565263 8.894642 3.096215 2.535981 1.761384 0.000000 3.361306 5.052904 2.881129 3.101625 4.535125 4.281623 2.168103 2.866681 5.496639 5.244008 2.684289 4.207065 1.095239 4.188261 5.333170 2.206400 5.136476 6.066981 3.091074 2.076754 6.552623 5.297505 5.290532 6.262453 2.642239 2.624964 4.625380 4.622939 0.000000 7.841041 5.266448 4.808757 3.433430 3.880856 5.716469 5.559050 2.170249 3.447308 7.213620 7.008027 8.532750 5.425436 1.095491 2.178828 6.757046 9.064498 6.014028 6.641685 2.488158 4.355778 7.644736 7.645726 7.761803 6.638675 6.601252 9.032051 9.001882 4.555856 0.000000 9.269131 4.695427 5.370863 3.939599 3.407147 5.693131 6.567778 3.454736 2.171894 7.127018 8.964552 10.502149 6.921042 2.183386 1.095404 8.381969 11.234096 5.059731 7.511516 4.344851 2.515699 7.715482 7.714306 7.324552 8.678503 8.656437 10.896978 10.884142 6.315558 2.499365 0.000000 4.974210 10.874876 8.591806 9.229997 10.636567 9.747383 7.250491 8.961261 11.664746 10.039052 3.523807 2.199507 6.055562 10.139765 11.420243 4.772746 1.105451 11.827062 7.282846 7.981637 12.713700 9.708520 9.693016 11.137627 3.811499 3.831019 2.534862 2.534847 6.168803 10.167846 12.322220 0.000000 4.863760 10.078621 7.812567 8.242719 9.670990 9.077819 6.597578 7.796664 10.584372 9.587945 2.833810 2.202389 5.293550 8.880429 10.209060 4.280082 1.107054 11.065811 6.855886 6.768824 11.656820 9.268211 9.412831 10.687919 3.146917 2.636633 3.115530 2.562277 5.165473 8.813163 11.054163 1.786195 0.000000 4.830243 10.049309 7.789172 8.233732 9.655636 9.042909 6.571588 7.807163 10.577162 9.539240 2.831479 2.200298 5.279447 8.897978 10.216644 4.260045 1.106938 11.031874 6.818832 6.790601 11.645168 9.385913 9.190111 10.636954 2.606102 3.185288 2.558667 3.114250 5.166646 8.844532 11.066637 1.786345 1.786394 0.000000 0.8329104 0.2003716 0.1621824 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= 199 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8025 LenP2D= 25992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.450426341677 -710.475207710676 -0.024781368999 -710.696108858995 -0.220901148320 -710.692614599284 0.003494259711 -710.808451957047 -0.115837357763 -710.818114447134 -0.009662490087 -710.819340635594 -0.001226188460 -710.819538143822 -0.000197508228 -710.819553224573 -0.000015080750 -710.819375603280 0.000177621293 -710.819373195282 0.000002407997 -710.819376192665 -0.000002997383 -710.819376205694 -0.000000013029 -710.819376237106 -0.000000031411 -710.819376241097 -0.000000003991 -710.819376241188 -0.000000000091 -710.819376241186 0.000000000003 -710.819376241193 -0.000000000007 -710.819376241 18 7.078826014720e+02 -3.832812257488e+03 1.324466810152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91265620e+00 -8.52969350e-02 -1.72469197e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027803752 -0.072747009 -0.001588625 0.023585598 0.017004964 0.000613418 0.002841530 0.002001615 0.000063569 -0.008547634 -0.006475018 -0.000226057 -0.000641828 -0.006296117 -0.000126774 -0.014751107 0.003848144 -0.000037839 -0.024730211 -0.021585617 -0.000728220 0.013814670 -0.004061350 -0.000001854 -0.001805934 -0.016595919 -0.000406910 0.007642610 -0.014514020 -0.000295080 0.009187163 0.003433579 0.000184870 0.001003364 -0.005028807 -0.000146754 0.019036460 0.013484821 0.000485345 -0.006956856 0.013363495 0.000245460 0.000196928 0.016898532 0.000414320 -0.030124643 0.062766302 0.001313320 0.005326733 0.000135198 0.000074613 -0.011465188 -0.008940977 -0.000318988 0.004333625 0.003274185 0.000118682 -0.003411241 0.005203102 0.000105690 -0.007540134 -0.000967965 -0.000086455 0.000795119 -0.000943246 -0.000756796 0.000769239 -0.000989650 0.000720949 -0.004527070 0.000496967 -0.000023422 -0.001425459 0.000302170 0.000905055 -0.001406295 0.000336856 -0.000924034 -0.001048685 0.001250597 -0.001216966 -0.001066733 0.001215048 0.001259816 0.002143977 0.000090044 0.000030103 0.001406354 0.004464282 0.000119104 -0.003425209 0.002930034 0.000041726 0.006241668 -0.001227122 0.000029579 -0.001562519 0.004092053 -0.005836058 -0.001692043 0.003780831 0.005995213 0.072747009 0.012435681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.830526465361 -710.830619034288 -0.000092568927 -710.830544859312 0.000074174976 -710.830539385782 0.000005473530 -710.830545461261 -0.000006075479 -710.830545620009 -0.000000158748 -710.830545647391 -0.000000027382 -710.830545650540 -0.000000003149 -710.830545650961 -0.000000000421 -710.830545651013 -0.000000000052 -710.830545651017 -0.000000000004 -710.830545651 11 7.071532737249e+02 -3.802588114948e+03 1.309782758003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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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 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 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|34 H 1S|2S 1.13253 0.85919 0.97343 0.87019 1.31415 1.07599 0.97681 0.44298 0.23940 0.36997 1.15914 0.83111 0.82723 0.74011 0.99091 0.98526 1.14399 0.16469 0.16310 0.46437 1.17424 0.81388 0.73977 0.47465 0.91392 0.87968 0.84885 -0.11327 -0.16275 0.23123 1.17430 0.81380 0.74874 0.46232 0.88883 0.92758 0.80565 -0.11101 -0.09184 0.22117 1.17432 0.81391 0.75877 0.32154 0.95621 0.80729 0.83127 -0.07417 -0.00674 0.21040 1.17441 0.81396 0.76090 0.33739 0.81801 0.93338 0.79179 0.02389 -0.07554 0.21297 1.17441 0.81384 0.75642 0.57150 0.92285 0.96500 0.70930 0.00976 0.12074 0.21324 1.17437 0.81402 0.75012 0.55191 0.94195 0.91018 0.76365 0.15326 0.04140 0.24982 1.17433 0.81414 0.74531 0.53931 0.92502 0.91532 0.79152 0.15251 0.05232 0.25895 1.17415 0.81435 0.72203 0.71491 0.93955 0.86605 0.94185 0.23330 0.14757 0.23315 1.17428 0.81413 0.72536 0.65002 0.87860 0.88691 0.90936 0.08258 0.17315 0.20753 1.17428 0.81430 0.72398 0.60528 0.84059 0.88682 0.93179 0.06340 0.09640 0.21933 1.17435 0.81394 0.74671 0.55003 0.90143 0.92631 0.79681 0.03289 0.10358 0.28791 1.17440 0.81412 0.75093 0.53973 0.90462 0.93582 0.76625 -0.02401 0.15855 0.25489 1.17441 0.81417 0.75383 0.53396 0.92423 0.91439 0.76413 0.05803 0.02655 0.25165 1.17464 0.81382 0.78667 0.36669 0.92943 0.85997 0.66551 0.04544 0.01035 0.18349 1.17426 0.81436 0.72415 0.68666 0.89973 0.88628 0.91306 0.19732 0.17562 0.22123 0.49272 0.19953 0.51066 0.23422 0.51831 0.25839 0.51472 0.25339 0.50493 0.23464 0.50493 0.23461 0.50969 0.27204 0.50766 0.27097 0.50792 0.27022 0.51218 0.26994 0.51252 0.27195 0.51805 0.27133 0.51599 0.25998 0.51576 0.25882 0.51146 0.26845 0.51109 0.28447 0.51108 0.28436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.254642 -0.469896 0.199812 0.160455 0.207199 0.208835 -0.257067 -0.350675 -0.368729 -0.786911 -0.501914 -0.356161 -0.333969 -0.275299 -0.215341 0.163990 -0.692674 0.307750 0.255115 0.223298 0.231885 0.260429 0.260457 0.218264 0.221369 0.221861 0.217879 0.215528 0.210620 0.224024 0.225420 0.220090 0.204441 0.204559 0.00000 -2.05008839e+00 -3.32989770e-02 1.86841701e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2108 -0.0846 0.0475 5.2117 -91.5082 -90.7234 -106.0986 18.6099 0.1519 0.1856 4.6019 5.3867 -9.9885 18.6099 0.1519 0.1856 -153.6552 -13.0407 -25.2375 -67.2459 2.7888 -7.0315 4.9816 -7.4909 -7.4432 -0.3719 -6536.8078 -1607.4134 -145.1925 132.6610 -34.5937 21.8983 -17.2715 -24.9810 -19.9977 -1412.4070 -1227.2457 -329.7423 -7.0159 -13.6588 10.4029 0 -710.8305457 4.683E-9 2.339E-5 3.4213762,4.0048545,-7.4262308,13.8359767,0.1129344,0.1379658 C01 [X(C15H17N1O1)] -2.0500884 -0.033299 0.0186842 @ -0.000013594 0.000033935 0.000022554 -0.000005932 0.000025063 0.000026373 0.000023077 0.000100146 0.000024420 -0.000009962 -0.000052566 -0.000014395 0.000009261 -0.000005005 -0.000004836 -0.000013783 -0.000048611 -0.000039622 -0.000017287 -0.000004883 0.000006339 0.000018035 0.000037323 -0.000004737 0.000000124 0.000026538 -0.000001803 0.000017344 -0.000030246 -0.000009257 0.000056777 0.000061030 -0.000054945 0.000004056 0.000009535 0.000019872 -0.000057139 0.000017637 -0.000010269 0.000032639 -0.000038426 0.000004428 0.000000313 -0.000024434 -0.000001992 0.000014584 -0.000042709 -0.000000086 -0.000017704 -0.000036413 -0.000006599 0.000002927 -0.000002568 0.000001429 0.000014619 0.000017276 -0.000006535 -0.000001821 -0.000001699 0.000002164 0.000009085 0.000003460 -0.000000719 -0.000006425 0.000015183 0.000004542 -0.000016459 0.000014236 -0.000007624 -0.000025378 0.000019842 -0.000012366 -0.000012600 -0.000042310 0.000027604 -0.000026183 -0.000025750 0.000021642 -0.000011697 -0.000001753 0.000006809 0.000000150 -0.000009112 -0.000016786 0.000020340 -0.000003667 0.000001289 0.000001814 0.000002791 0.000005499 0.000016676 0.000006418 0.000003501 -0.000004608 -0.000014593 0.000000051 -0.000003397 -0.000006632 0.000007932 0.000002147 0.000000963 0.000006122 210.1665999999999 AuxInfo=1/0/N:17,10,12,14,15,11,8,9,13,7,6,16,3,4,5,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NC3C3C3C3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s3;s4;s5;s6;;s11;s7;s8;s9s14;s1s11s13;s12;s2;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000282779 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,10,12,14,15,11,8,9,13,7,6,16,3,4,5,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NC3C3C3C3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s3;s4;s5;s6;;s11;s7;s8;s9s14;s1s11s13;s12;s2;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11442.inp" -scrdir="/scratch/" chk=000282779-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 000282779 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000085 0.000025 0.114084 0.029576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.944483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.8215563180 204 476 204 61 61 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,10,12,14,15,11,8,9,13,7,6,16,3,4,5,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NC3C3C3C3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s3;s4;s5;s6;;s11;s7;s8;s9s14;s1s11s13;s12;s2;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433103 0.000000 4.311089 2.285494 0.000000 5.454445 2.288165 1.466318 0.000000 6.631305 1.406174 2.336935 1.437680 0.000000 5.130490 1.391690 1.417842 2.312373 2.295299 0.000000 2.874136 3.659591 1.442901 2.649840 3.757752 2.504204 0.000000 5.894285 3.617795 2.663240 1.418977 2.449845 3.719854 3.417265 0.000000 7.926602 2.547243 3.692764 2.504460 1.408796 3.671334 5.071288 2.879139 0.000000 5.137857 2.524172 2.645303 3.792819 3.721731 1.503067 3.148970 5.179726 5.033792 0.000000 2.452610 7.393037 5.108332 5.709177 7.112894 6.339511 3.840404 5.536037 8.160804 6.846249 0.000000 2.848245 8.709162 6.433285 7.171041 8.548243 7.556704 5.066725 7.068168 9.648282 7.847694 1.539102 0.000000 2.417782 4.834358 2.549647 3.283603 4.628591 3.816352 1.377365 3.500084 5.785661 4.521049 2.558807 3.926051 0.000000 7.301496 4.172109 3.876299 2.441235 2.785479 4.673978 4.797354 1.410708 2.464144 6.176365 6.804238 8.343188 4.899131 0.000000 8.200513 3.765500 4.277425 2.844387 2.408010 4.659426 5.476826 2.470722 1.410994 6.120703 8.006626 9.537963 5.876141 1.423255 0.000000 1.273883 6.137692 3.874315 4.754828 6.069295 4.975647 2.486093 4.940567 7.259091 5.351696 1.534988 2.581943 1.480899 6.321050 7.347122 0.000000 4.380704 9.953673 7.668933 8.222234 9.641813 8.882538 6.378771 7.893446 10.629652 9.290297 2.561061 1.543288 5.119694 9.050968 10.344638 3.948436 0.000000 7.271523 1.018617 3.263608 3.272344 2.159795 2.141038 4.582707 4.543630 2.902140 2.787389 8.366369 9.648796 5.809864 4.923059 4.269884 7.068773 10.925045 0.000000 2.460791 4.041788 2.168861 3.572790 4.470660 2.694419 1.101576 4.485464 5.851823 2.761888 4.122007 5.088171 2.088185 5.842591 6.416116 2.603780 6.530901 4.830487 0.000000 5.359818 4.482675 3.019628 2.194605 3.455844 4.304657 3.301145 1.093086 3.971890 5.660958 4.638949 6.177690 2.950848 2.169120 3.453893 4.270695 6.898841 5.459169 4.401952 0.000000 8.824339 2.885867 4.525292 3.499522 2.193058 4.206242 5.950783 3.974870 1.095731 5.396280 9.199571 10.670223 6.775124 3.461601 2.186914 8.234633 11.688860 2.849930 6.630842 5.067598 0.000000 4.788381 3.259532 3.003660 4.254185 4.351284 2.165349 3.186038 5.571457 5.677007 1.104939 6.643938 7.539065 4.481723 6.645564 6.693792 5.135368 9.013258 3.557936 2.607944 5.938746 6.084964 0.000000 4.797046 3.257318 3.005060 4.254137 4.349558 2.165431 3.189198 5.572479 5.675012 1.104952 6.634881 7.534458 4.479678 6.645937 6.692802 5.134887 8.994380 3.554535 2.619553 5.941251 6.082168 1.777327 0.000000 6.219386 2.636389 3.522257 4.438169 4.012850 2.166806 4.216919 5.856637 5.161399 1.104187 7.947811 8.948345 5.593844 6.685539 6.400315 6.455759 10.394199 2.470107 3.864940 6.471119 5.298337 1.783636 1.783601 0.000000 3.162766 7.463257 5.223741 5.652772 7.064356 6.508953 4.092306 5.329920 8.022307 7.140162 1.111627 2.189525 2.786073 6.518703 7.765027 2.155851 2.791061 8.450816 4.520877 4.386618 9.077001 7.103517 6.865160 8.223770 0.000000 3.171870 7.470508 5.226099 5.643601 7.061037 6.520574 4.096852 5.304654 8.013419 7.162265 1.111509 2.190667 2.781309 6.490504 7.745458 2.157914 2.817032 8.461464 4.533395 4.349376 9.071710 6.904652 7.114617 8.246778 1.765624 0.000000 2.733347 8.810860 6.580045 7.435720 8.763929 7.601564 5.182878 7.461515 9.921335 7.753748 2.167593 1.105970 4.191805 8.772030 9.906224 2.792837 2.188703 9.713008 5.053036 6.638364 10.911252 7.501015 7.293474 8.837132 2.553965 3.095966 0.000000 2.786718 8.841813 6.605273 7.444168 8.779147 7.640098 5.212841 7.450000 9.927843 7.809803 2.168696 1.106064 4.207206 8.754150 9.897947 2.819700 2.189005 9.748903 5.099040 6.615960 10.922347 7.352062 7.565263 8.894642 3.096214 2.535981 1.761384 0.000000 3.361305 5.052903 2.881128 3.101624 4.535124 4.281622 2.168102 2.866681 5.496638 5.244007 2.684289 4.207065 1.095238 4.188261 5.333170 2.206400 5.136477 6.066980 3.091073 2.076754 6.552623 5.297505 5.290531 6.262453 2.642239 2.624965 4.625380 4.622939 0.000000 7.841040 5.266448 4.808758 3.433430 3.880856 5.716469 5.559050 2.170248 3.447308 7.213620 7.008026 8.532750 5.425436 1.095491 2.178828 6.757046 9.064499 6.014027 6.641685 2.488157 4.355778 7.644736 7.645727 7.761804 6.638675 6.601252 9.032051 9.001881 4.555856 0.000000 9.269131 4.695427 5.370864 3.939600 3.407148 5.693131 6.567778 3.454736 2.171894 7.127018 8.964552 10.502149 6.921042 2.183387 1.095404 8.381969 11.234097 5.059731 7.511517 4.344851 2.515700 7.715482 7.714307 7.324553 8.678503 8.656437 10.896979 10.884142 6.315558 2.499365 0.000000 4.974211 10.874876 8.591806 9.229997 10.636567 9.747383 7.250492 8.961262 11.664746 10.039052 3.523808 2.199508 6.055563 10.139765 11.420243 4.772747 1.105451 11.827062 7.282847 7.981637 12.713701 9.708520 9.693016 11.137627 3.811500 3.831019 2.534862 2.534847 6.168804 10.167847 12.322221 0.000000 4.863760 10.078621 7.812567 8.242719 9.670990 9.077819 6.597579 7.796665 10.584371 9.587945 2.833810 2.202390 5.293551 8.880429 10.209060 4.280083 1.107054 11.065811 6.855886 6.768823 11.656821 9.268212 9.412831 10.687919 3.146917 2.636633 3.115529 2.562276 5.165474 8.813163 11.054163 1.786196 0.000000 4.830243 10.049309 7.789172 8.233731 9.655636 9.042909 6.571588 7.807163 10.577161 9.539240 2.831479 2.200299 5.279447 8.897977 10.216644 4.260045 1.106938 11.031874 6.818832 6.790601 11.645168 9.385914 9.190111 10.636954 2.606102 3.185288 2.558667 3.114250 5.166646 8.844531 11.066637 1.786346 1.786394 0.000000 C15H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,10,12,14,15,11,8,9,13,7,6,16,3,4,5,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:34O1NC3C3C3C3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2s3;s3;s4;s5;s6;;s11;s7;s8;s9s14;s1s11s13;s12;s2;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8329104 0.2003716 0.1621824 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= 9316 NPrTT= 47379 LenC2= 8025 LenP2D= 25992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.13D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.474496293128 -710.490599197080 -0.016102903953 -710.060662453347 0.429936743733 -710.688531118238 -0.627868664891 -710.698131399772 -0.009600281534 -710.803971680662 -0.105840280891 -710.826470247408 -0.022498566745 -710.830434432316 -0.003964184909 -710.830538670557 -0.000104238241 -710.830640846085 -0.000102175528 -710.830659410047 -0.000018563961 -710.830551039788 0.000108370258 -710.830550882635 0.000000157154 -710.830551200366 -0.000000317731 -710.830551279513 -0.000000079147 -710.830551307811 -0.000000028298 -710.830551310321 -0.000000002510 -710.830551310424 -0.000000000102 -710.830551310484 -0.000000000060 -710.830551310468 0.000000000016 -710.830551310 20 7.071532223977e+02 -3.802588034731e+03 1.309782704705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942031. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 9.65D+02 2.68D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 2.80D+02 3.33D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.14D+00 1.03D-01. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 5.50D-04 2.42D-03. 64 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 5.91D-08 1.76D-05. 10 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 2.57D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 1.54D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.626 -7.816 204.034 0.666 0.214 87.524 563.717 8.276 416.905 2.657 0.721 139.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.900S 2018-03-26T11:59:15.000+02:00 -18.72573 -14.06039 -9.96284 -9.96246 -9.94897 -9.91824 -9.91583 -9.91498 -9.91282 -9.91234 -9.90932 -9.90854 -9.90521 -9.89183 -9.88895 -9.87832 -9.87340 -0.91757 -0.91590 -0.77405 -0.74588 -0.70717 -0.70230 -0.69027 -0.67271 -0.63988 -0.62681 -0.58230 -0.56244 -0.53958 -0.52676 -0.49940 -0.48560 -0.46103 -0.43935 -0.42561 -0.41890 -0.40933 -0.40567 -0.39272 -0.39123 -0.37822 -0.37437 -0.36718 -0.35799 -0.35590 -0.34846 -0.34068 -0.32238 -0.31751 -0.30322 -0.30192 -0.29502 -0.29323 -0.28183 -0.27714 -0.27091 -0.22914 -0.21037 -0.18058 -0.17955 -0.08451 -0.04886 -0.01998 0.01074 0.04018 0.06201 0.07418 0.09150 0.09397 0.10215 0.11031 0.11701 0.12174 0.12617 0.12991 0.13349 0.14167 0.15117 0.16160 0.16562 0.17491 0.18594 0.18734 0.18787 0.19178 0.19622 0.20182 0.21110 0.22037 0.23412 0.23691 0.23994 0.24269 0.25571 0.25839 0.26098 0.26748 0.27044 0.27673 0.28542 0.28876 0.29089 0.30830 0.31130 0.31504 0.31772 0.33041 0.33714 0.34128 0.34378 0.34542 0.35765 0.36290 0.37102 0.37535 0.37962 0.38713 0.38806 0.38855 0.40153 0.42310 0.42451 0.43560 0.44060 0.45636 0.45903 0.46907 0.47399 0.48005 0.48630 0.51690 0.51903 0.54360 0.54673 0.56561 0.56960 0.57362 0.59069 0.59912 0.61010 0.63368 0.64184 0.64847 0.69074 0.70994 0.75011 0.78773 0.79002 0.79955 0.80730 0.84645 0.85459 0.87994 0.89626 0.90912 0.92639 0.94327 0.96273 0.96629 0.97564 0.99090 0.99954 1.04872 1.04977 1.05326 1.08394 1.08925 1.09781 1.10394 1.10763 1.11603 1.12945 1.13690 1.15064 1.15566 1.20060 1.23511 1.24978 1.26775 1.31132 1.40897 1.41776 1.43732 1.45173 1.53436 1.67813 22.30977 22.47697 22.49574 22.55335 22.56379 22.57447 22.59771 22.61798 22.64870 22.67651 22.68304 22.68746 22.73623 22.79029 22.79295 31.48997 41.56495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.254634 -0.469920 0.199845 0.160419 0.207194 0.208808 -0.257059 -0.350665 -0.368717 -0.786906 -0.501923 -0.356102 -0.333989 -0.275295 -0.215339 0.163971 -0.692683 0.307753 0.255116 0.223303 0.231888 0.260434 0.260459 0.218267 0.221368 0.221861 0.217869 0.215517 0.210631 0.224023 0.225423 0.220087 0.204438 0.204556 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 O N C C C C C C C C C C C C C C C -0.254634 -0.162167 0.199845 0.160419 0.207194 0.208808 -0.001943 -0.127362 -0.136830 -0.047746 -0.058694 0.077284 -0.123358 -0.051272 0.010084 0.163971 -0.063602 0.00000 2.05014945e+00 7.92343347e-03 3.48149139e-02 2.96625725e+02 -7.81585035e+00 2.04033588e+02 6.66491035e-01 2.14116655e-01 8.75243343e+01 -62.6009 -8.5749 -1.5903 -0.0001 0.0003 0.0007 5.4282 23.1941 26.2652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.5732 22.4454 26.1466 48.6430 63.6823 75.7869 127.0173 136.8133 160.4881 190.5190 221.2095 228.1095 247.0940 284.8271 300.3048 342.5161 384.1749 412.5299 436.7623 482.9532 542.8972 559.0777 565.6423 565.9469 579.0712 653.6433 664.1517 673.1891 730.4963 750.7618 753.6433 766.8707 834.9360 854.7409 856.1566 879.2754 881.2106 917.9664 933.7627 962.2127 974.4523 1001.5180 1006.6319 1030.3825 1035.1221 1048.9623 1078.9052 1080.2866 1100.8072 1137.8609 1150.3799 1178.7748 1212.8685 1237.6427 1245.1816 1266.4891 1279.8890 1295.6391 1308.2492 1326.7077 1352.8609 1362.2114 1386.5174 1403.5790 1414.9043 1432.2732 1441.7556 1460.1080 1467.1392 1468.1460 1477.6324 1481.3023 1483.3083 1488.5584 1537.2255 1552.7815 1588.3371 1631.9347 1644.4624 2947.2965 2967.8801 2986.3404 2991.0340 3002.3196 3042.3235 3068.5533 3069.7789 3072.4256 3081.5607 3085.4986 3128.0435 3138.6145 3144.1386 3158.6976 3175.5953 3595.9886 1.0271 2.1738 2.5094 4.1136 3.9467 3.7640 3.2675 4.2900 3.2122 4.5784 3.0517 1.0761 4.1948 3.6477 4.0382 3.8824 3.3578 3.9076 2.9644 5.5283 2.3322 3.6902 1.1862 6.4646 3.3378 5.6114 3.5508 5.6832 1.2168 1.3681 4.2541 3.5385 1.4959 4.4757 1.5299 2.3587 1.7427 2.8104 1.3978 2.6821 1.3124 1.1667 1.9705 2.1591 1.4740 2.1728 2.7657 1.5562 2.3119 2.1383 1.5347 1.2469 1.3718 1.4137 1.8082 1.7149 1.0915 2.3178 1.4603 1.8466 1.7963 2.3877 1.2180 1.7777 2.0677 1.1012 2.7343 1.0435 3.4178 1.0850 1.0432 2.1218 1.0703 1.6704 5.0251 7.7980 6.1976 7.0470 5.9808 1.0600 1.0358 1.0371 1.0971 1.0613 1.0999 1.0980 1.0987 1.1020 1.0907 1.0960 1.0857 1.0902 1.0912 1.0959 1.0964 1.0804 0.0024 0.0006 0.0010 0.0057 0.0094 0.0127 0.0311 0.0473 0.0487 0.0979 0.0880 0.0330 0.1509 0.1744 0.2146 0.2684 0.2920 0.3918 0.3332 0.7597 0.4050 0.6796 0.2236 1.2200 0.6594 1.4126 0.9228 1.5174 0.3826 0.4543 1.4236 1.2261 0.6144 1.9266 0.6607 1.0744 0.7973 1.3953 0.7181 1.4631 0.7342 0.6895 1.1764 1.3506 0.9305 1.4086 1.8968 1.0700 1.6506 1.6311 1.1966 1.0208 1.1889 1.2759 1.6518 1.6206 1.0534 2.2925 1.4726 1.9150 1.9370 2.6105 1.3796 2.0634 2.4389 1.3310 3.3488 1.3107 4.3345 1.3779 1.3419 2.7431 1.3875 2.1807 6.9964 11.0779 9.2121 11.0575 9.5292 5.4248 5.3754 5.4495 5.7828 5.6362 5.9981 6.0917 6.1003 6.1289 6.1022 6.1479 6.2592 6.3276 6.3556 6.4422 6.5142 8.2314 0.4285 2.7879 0.8627 0.9528 2.3835 0.5193 4.7095 1.4341 0.1885 1.6475 0.0136 0.0729 8.6689 4.0331 1.0008 1.1260 2.5936 0.7988 5.7775 0.1117 0.3669 2.9679 79.3236 25.3348 4.7822 4.9297 11.7297 5.0118 18.4762 83.8234 9.5356 1.2224 15.6006 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