Gaussian 09 GINC-KIMIK2027 CBGUSER 000278115 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,5,7,3,8,4,14,13,11,6,12,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s2s11;s10;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10312.inp" -scrdir="/scratch/" chk=000278115.chk nprocshared=4 mem=7GB #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 000278115 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 10 15 12 16 4 5 17 18 6 19 20 7 21 22 8 9 8 23 24 25 10 11 13 12 26 14 14 27 28 29 30 31 32 33 34 1.3961 1.4509 1.3798 1.4472 1.5344 1.5342 1.1074 1.1054 1.5049 1.109 1.1141 1.5368 1.1068 1.1049 1.3416 1.4812 1.499 1.1079 1.1111 1.0885 1.4154 1.3941 1.3976 1.4109 1.0892 1.3992 1.3983 1.0895 1.0843 1.0947 1.0927 1.0955 1.0979 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 12 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 7 6 6 10 1 1 9 9 9 12 2 2 11 10 10 14 12 12 13 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 23 24 23 24 24 7 25 25 10 11 11 9 13 13 12 26 26 11 14 14 14 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.101 117.7491 111.236 109.5899 109.8487 109.576 110.2447 106.2179 112.6823 109.8561 110.7171 109.9184 108.175 105.2138 110.7009 109.6653 110.2764 109.6767 110.1123 106.3119 123.6118 114.9125 121.4648 112.4174 109.8051 109.8312 110.0768 108.6243 105.8694 123.0104 121.711 115.2751 121.611 120.1117 118.2699 121.7385 116.1823 121.8927 119.4789 121.1594 119.3588 112.286 125.5744 122.1395 119.847 119.3765 120.7722 118.3679 121.7972 119.8348 110.3856 109.9692 102.148 111.4353 111.2487 111.2896 101.7447 110.3828 110.3773 110.9499 110.9772 111.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 16 16 12 12 12 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 3 21 21 21 22 22 22 4 4 9 9 4 4 8 8 5 5 23 23 24 24 6 6 11 11 6 6 10 10 1 1 9 9 9 9 26 26 2 2 11 11 10 10 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 15 15 15 12 12 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 9 13 29 30 31 11 14 32 33 34 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 23 24 8 23 24 8 23 24 7 25 7 25 10 11 10 11 6 25 6 25 6 25 1 13 1 13 12 26 12 26 14 27 14 27 2 14 2 14 13 28 13 28 12 28 12 28 -75.1987 109.6764 62.692 -60.6639 -178.9174 -179.2651 0.7931 179.6421 61.8129 -62.4996 -42.2253 -165.1483 79.0741 79.0967 -43.8262 -159.6039 -164.5667 72.5103 -43.2673 59.326 -61.8248 -178.5682 -62.0042 176.845 60.1016 -178.5619 60.2874 -56.456 13.5043 -167.6796 136.3924 -44.7915 -109.2306 69.5855 -45.8922 -168.7971 75.1735 75.2518 -47.6531 -163.6825 -168.0941 69.001 -47.0285 -0.841 179.8678 -179.5821 1.1266 -61.704 117.2852 117.14 -63.8708 17.4204 -163.2463 140.1726 -40.4942 -104.3346 74.9986 4.0447 178.8913 -174.9625 -0.1159 -178.6325 0.7418 0.3901 179.7644 174.6632 -4.5861 -0.4536 -179.7029 179.947 -0.1089 0.5613 -179.4945 179.4811 -0.4641 -0.4553 179.5995 0.7237 -179.33 179.9624 -0.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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= 8778 NPrTT= 44346 LenC2= 8045 LenP2D= 26618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00579 0.00756 0.01017 0.01068 0.01205 0.01350 0.01724 0.01745 0.01785 0.01959 0.01985 0.02013 0.02059 0.02088 0.02105 0.02117 0.02129 0.02603 0.02965 0.03031 0.04119 0.04200 0.04883 0.05223 0.05690 0.05901 0.07377 0.07899 0.08025 0.09030 0.09416 0.09466 0.09936 0.10051 0.10539 0.10590 0.11747 0.12154 0.15371 0.15959 0.15990 0.15999 0.16000 0.16009 0.16041 0.16067 0.16109 0.16906 0.18449 0.19088 0.21499 0.22694 0.23385 0.23862 0.24405 0.24848 0.24985 0.25990 0.27909 0.27975 0.28229 0.28944 0.30324 0.31528 0.32040 0.32480 0.32588 0.32756 0.32835 0.32887 0.32955 0.33100 0.33162 0.33928 0.34202 0.34310 0.34393 0.34438 0.34508 0.34881 0.34918 0.34969 0.35446 0.35639 0.38334 0.39874 0.41264 0.43215 0.44862 0.45553 0.46193 0.46421 0.47925 0.50743 0.54935 RFO step: Lambda=-2.74347868D-08. 1 2 0.00034872 0.00000006 0.00000054 0.00000054 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 A61 A62 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 2.69188 2.78796 2.65964 2.76495 2.92221 2.91893 2.09519 2.09153 2.89162 2.09267 2.09227 2.92295 2.09507 2.09115 2.58265 2.83076 2.86709 2.09548 2.10117 2.07845 2.70289 2.67575 2.66015 2.67493 2.06797 2.67539 2.67073 2.06906 2.06688 2.09276 2.09365 2.08126 2.07881 2.09374 2.09371 1.98907 2.04677 1.93560 1.91278 1.91431 1.90123 1.93115 1.86742 1.95975 1.92355 1.92641 1.89972 1.91606 1.83402 1.92384 1.90400 1.93380 1.91039 1.92233 1.86850 2.12056 2.05872 2.10251 1.95995 1.92565 1.91574 1.91218 1.90475 1.84175 2.17134 2.07371 2.03802 2.14359 2.08918 2.04969 2.12431 2.04908 2.10962 2.12358 2.09277 2.06609 2.00865 2.17540 2.09901 2.11429 2.06174 2.10715 2.06979 2.12357 2.08982 1.94307 1.92844 1.84627 1.90783 1.92070 1.91687 1.83593 1.94469 1.94483 1.91341 1.91339 1.91023 -1.29130 1.87008 1.04758 -1.07583 3.13369 -3.12117 0.00348 3.13786 1.06586 -1.07328 -0.81195 -2.93299 1.33213 1.28776 -0.83327 -2.85134 -2.95018 1.21196 -0.80610 1.08195 -1.01615 -3.06888 -1.02462 -3.12271 1.10774 -3.07282 1.11227 -0.94046 0.26083 -2.82412 2.39544 -0.68951 -1.88908 1.30916 -0.76620 -2.90486 1.35589 1.32804 -0.81062 -2.83306 -2.90531 1.23921 -0.78322 0.03871 -3.12014 3.12226 -0.03659 -0.86176 2.23786 2.33586 -0.84771 0.22307 -2.90159 2.36933 -0.75533 -1.90529 1.25324 -0.04547 3.07565 3.13720 -0.02486 -3.08847 0.01080 0.01338 3.11266 3.13454 -0.00888 0.01256 -3.13086 3.13612 0.01066 0.03622 -3.08924 3.13606 -0.00321 -0.02330 3.12062 0.01188 -3.13198 -3.12783 0.01149 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00007 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 0.00004 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-0.00016 -0.00002 -0.00024 -0.00010 -0.00019 -0.00005 -0.00018 -0.00010 -0.00005 0.00003 0.00012 0.00019 -0.00001 0.00006 0.00005 0.00006 -0.00002 -0.00001 -0.00003 -0.00001 -0.00010 -0.00008 0.00004 0.00009 0.00002 0.00007 0.00000 -0.00005 -0.00001 -0.00006 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00004 -0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00006 0.00001 0.00004 -0.00003 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00008 0.00004 0.00000 -0.00005 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00001 0.00005 0.00003 0.00002 -0.00005 -0.00005 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 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0.00002 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00008 -0.00015 -0.00007 -0.00002 0.00005 -0.00001 -0.00004 0.00009 -0.00014 0.00003 0.00007 -0.00012 -0.00001 0.00018 0.00006 -0.00004 -0.00001 -0.00006 0.00000 0.00005 0.00011 -0.00015 0.00004 -0.00006 -0.00005 0.00007 -0.00004 0.00003 0.00005 -0.00003 -0.00013 0.00016 -0.00016 0.00003 0.00013 -0.00005 0.00016 -0.00011 -0.00007 -0.00004 0.00011 0.00004 -0.00002 -0.00001 0.00000 0.00010 -0.00010 0.00006 0.00002 -0.00008 -0.00003 0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00006 -0.00037 -0.00032 -0.00004 0.00001 0.00001 -0.00005 -0.00008 0.00000 -0.00005 0.00005 -0.00016 0.00007 -0.00022 -0.00023 0.00000 -0.00029 -0.00009 0.00013 -0.00015 0.00018 0.00025 0.00022 0.00026 0.00032 0.00030 0.00017 0.00023 0.00021 0.00000 0.00001 -0.00013 -0.00013 0.00002 0.00002 0.00009 0.00022 0.00014 0.00004 0.00016 0.00009 0.00006 0.00019 0.00012 0.00027 0.00012 0.00026 0.00011 -0.00015 -0.00016 -0.00015 -0.00016 -0.00033 -0.00019 -0.00046 -0.00032 -0.00041 -0.00026 -0.00003 -0.00007 -0.00001 -0.00006 0.00004 0.00012 0.00002 0.00010 0.00002 0.00003 0.00007 0.00008 -0.00002 0.00001 -0.00009 -0.00006 0.00002 0.00005 0.00000 0.00002 -0.00003 -0.00006 -0.00005 -0.00007 2.69174 2.78791 2.65969 2.76493 2.92224 2.91898 2.09518 2.09151 2.89171 2.09265 2.09225 2.92297 2.09507 2.09114 2.58264 2.83085 2.86712 2.09548 2.10113 2.07846 2.70293 2.67569 2.66015 2.67491 2.06798 2.67538 2.67073 2.06908 2.06689 2.09276 2.09368 2.08126 2.07880 2.09376 2.09373 1.98914 2.04661 1.93553 1.91275 1.91436 1.90123 1.93112 1.86752 1.95961 1.92359 1.92649 1.89960 1.91605 1.83420 1.92390 1.90396 1.93378 1.91034 1.92233 1.86855 2.12066 2.05857 2.10255 1.95989 1.92560 1.91581 1.91214 1.90478 1.84181 2.17131 2.07358 2.03817 2.14342 2.08921 2.04983 2.12426 2.04924 2.10951 2.12351 2.09272 2.06620 2.00869 2.17538 2.09899 2.11429 2.06185 2.10704 2.06985 2.12359 2.08974 1.94304 1.92845 1.84630 1.90780 1.92074 1.91685 1.83594 1.94468 1.94483 1.91344 1.91343 1.91017 -1.29167 1.86977 1.04754 -1.07583 3.13370 -3.12122 0.00340 3.13785 1.06581 -1.07323 -0.81211 -2.93292 1.33191 1.28754 -0.83328 -2.85163 -2.95028 1.21209 -0.80626 1.08213 -1.01590 -3.06865 -1.02435 -3.12239 1.10804 -3.07265 1.11251 -0.94025 0.26083 -2.82412 2.39531 -0.68964 -1.88906 1.30918 -0.76611 -2.90464 1.35603 1.32808 -0.81046 -2.83297 -2.90525 1.23940 -0.78311 0.03898 -3.12001 3.12252 -0.03648 -0.86191 2.23770 2.33571 -0.84786 0.22274 -2.90177 2.36886 -0.75565 -1.90569 1.25298 -0.04550 3.07558 3.13719 -0.02492 -3.08843 0.01092 0.01341 3.11276 3.13456 -0.00885 0.01263 -3.13078 3.13610 0.01067 0.03613 -3.08930 3.13608 -0.00316 -0.02330 3.12064 0.01185 -3.13205 -3.12788 0.01141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001494 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.989910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 10 15 12 16 4 5 17 18 6 19 20 7 21 22 8 9 8 23 24 25 10 11 13 12 26 14 14 27 28 29 30 31 32 33 34 1.4245 1.4753 1.4074 1.4631 1.5464 1.5446 1.1087 1.1068 1.5302 1.1074 1.1072 1.5468 1.1087 1.1066 1.3667 1.498 1.5172 1.1089 1.1119 1.0999 1.4303 1.4159 1.4077 1.4155 1.0943 1.4158 1.4133 1.0949 1.0937 1.1074 1.1079 1.1014 1.1001 1.108 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 12 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 8 5 5 5 8 8 23 6 6 7 6 6 10 1 1 9 9 9 12 2 2 11 10 10 14 12 12 13 1 1 1 29 29 30 2 2 2 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 23 24 23 24 24 7 25 25 10 11 11 9 13 13 12 26 26 11 14 14 14 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.9651 117.271 110.9017 109.594 109.6818 108.9326 110.647 106.9956 112.2855 110.2116 110.3754 108.846 109.7822 105.0814 110.228 109.0911 110.7983 109.4576 110.1413 107.057 121.4989 117.956 120.4648 112.2968 110.3315 109.7641 109.5599 109.1342 105.5247 124.4085 118.8148 116.7698 122.8184 119.7012 117.4389 121.714 117.4038 120.8722 121.6721 119.9067 118.3782 115.0872 124.6414 120.2643 121.14 118.1293 120.7306 118.5904 121.6717 119.7378 111.3298 110.4914 105.7833 109.3107 110.0478 109.8287 105.1908 111.4224 111.4307 109.6302 109.6294 109.4483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 16 16 12 12 12 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 3 21 21 21 22 22 22 4 4 9 9 4 4 8 8 5 5 23 23 24 24 6 6 11 11 6 6 10 10 1 1 9 9 9 9 26 26 2 2 11 11 10 10 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 15 15 15 12 12 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 9 13 29 30 31 11 14 32 33 34 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 23 24 8 23 24 8 23 24 7 25 7 25 10 11 10 11 6 25 6 25 6 25 1 13 1 13 12 26 12 26 14 27 14 27 2 14 2 14 13 28 13 28 12 28 12 -73.9861 107.1479 60.022 -61.6406 179.547 -178.8299 0.1993 179.7859 61.0693 -61.4942 -46.5216 -168.048 76.3253 73.7834 -47.7431 -163.3698 -169.0331 69.4405 -46.1862 61.9911 -58.2209 -175.8337 -58.7063 -178.9182 63.469 -176.0596 63.7285 -53.8843 14.9445 -161.8103 137.2486 -39.5062 -108.2361 75.0091 -43.8999 -166.4361 77.6867 76.091 -46.4453 -162.3224 -166.4621 71.0017 -44.8754 2.2182 -178.7707 178.8925 -2.0964 -49.3753 128.2199 133.8349 -48.5699 12.7809 -166.2487 135.7524 -43.2772 -109.165 71.8055 -2.6054 176.2218 179.7483 -1.4246 -176.9562 0.6191 0.7667 178.342 179.596 -0.509 0.7198 -179.3851 179.6862 0.6108 2.0751 -177.0003 179.6831 -0.184 -1.3348 178.7981 0.6807 -179.4495 -179.2116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,14,13,11,6,12,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s2s11;s10;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.525120 0.000000 4.453514 6.981392 0.000000 3.081347 5.798222 1.534393 0.000000 4.846543 7.538775 1.534173 2.532460 0.000000 2.928452 4.806652 2.529846 1.504937 2.857161 0.000000 4.963267 6.710015 2.526334 2.991332 1.536815 2.497564 0.000000 3.917367 5.315932 2.870196 2.509965 2.523029 1.341573 1.498963 0.000000 2.455955 3.614899 3.863495 2.517304 4.325123 1.481217 3.865902 2.463395 0.000000 1.396139 4.132189 4.629643 3.149428 5.096121 2.528888 4.867452 3.545009 1.415431 0.000000 3.703846 2.317608 4.768924 3.570426 5.271321 2.491846 4.560409 3.138098 1.394065 2.411634 0.000000 4.150748 1.379848 6.065552 4.748799 6.620573 3.783449 5.931568 4.472595 2.422804 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0.23406 0.51638 0.24663 0.51912 0.26173 0.51710 0.25549 0.51445 0.24340 0.51718 0.26112 0.51739 0.26206 0.7196 0.4757 -1.1040 1.4010 -75.8966 -93.7784 -98.1076 -0.1417 1.2747 -2.5164 13.3642 -4.5175 -8.8467 -0.1417 1.2747 -2.5164 95.9309 12.6920 -0.1539 -1.7309 -8.0502 0.6882 -2.7856 -6.4767 -3.6663 1.4046 -3639.8810 -1120.0863 -491.8252 -53.9931 -5.9763 16.4230 -118.8138 17.8413 -121.6147 -842.4584 -772.1575 -290.3278 -17.1936 10.1988 10.4812 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,14,13,11,6,12,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s2s11;s10;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646748 0.000000 4.538371 7.122942 0.000000 3.067876 6.038786 1.546367 0.000000 5.077958 7.603750 1.544632 2.545870 0.000000 2.991897 4.896691 2.554864 1.530177 2.906106 0.000000 5.215603 6.672795 2.535842 3.024392 1.546760 2.552089 0.000000 4.133671 5.264517 2.862857 2.528745 2.544618 1.366680 1.517198 0.000000 2.493395 3.707138 3.916798 2.595086 4.399564 1.497974 3.920091 2.487507 0.000000 1.424483 4.222500 4.689941 3.177923 5.255893 2.571410 5.033214 3.686674 1.430307 0.000000 3.756479 2.381995 4.851534 3.728906 5.304130 2.520059 4.520795 3.057663 1.415948 2.432520 0.000000 4.242272 1.407422 6.161122 4.921530 6.685262 3.833141 5.920382 4.436872 2.472512 2.819051 1.415511 0.000000 2.420043 3.757509 6.021656 4.504326 6.637122 3.855952 6.312560 4.884061 2.468535 1.407693 2.805686 2.432439 0.000000 3.732215 2.500098 6.668919 5.246618 7.271058 4.368908 6.707600 5.208539 2.872574 2.456956 2.455206 1.415753 1.413291 0.000000 1.475322 6.395929 4.836916 3.604481 4.936724 3.347169 5.027814 4.111087 3.177564 2.431658 4.443815 5.037522 3.392700 4.622620 0.000000 6.512230 1.463148 8.474804 7.306133 9.008675 6.230169 8.110254 6.675666 4.921098 5.127866 3.720257 2.451275 4.297461 2.885802 7.303436 0.000000 5.241840 6.932277 1.108725 2.184135 2.174044 2.917534 2.752200 3.094434 4.178451 5.142546 4.831588 6.142231 6.376159 6.821409 5.695059 8.304535 0.000000 4.927792 8.038366 1.106789 2.183824 2.194652 3.497849 3.503966 3.928769 4.757370 5.314997 5.779962 7.022704 6.631488 7.398879 5.247447 9.342798 1.780905 0.000000 3.207573 5.799364 2.191079 1.107395 3.499543 2.159284 3.940795 3.319646 2.723615 3.172382 3.686563 4.714951 4.308156 4.978496 4.129344 6.982698 2.450441 2.589064 0.000000 2.502393 6.624163 2.193014 1.107182 2.935344 2.171192 3.627384 3.172093 2.986676 3.104210 4.317855 5.378134 4.449516 5.441427 2.890000 7.803170 3.090745 2.444765 1.757899 0.000000 4.729402 7.988163 2.176057 2.763465 1.108663 3.152638 2.182671 2.926834 4.546373 5.157422 5.632010 6.947962 6.560346 7.358992 4.334761 9.342481 3.087686 2.547211 3.818254 2.722989 0.000000 6.146650 8.535142 2.196424 3.512026 1.106588 3.966867 2.189921 3.486084 5.464826 6.351293 6.291327 7.689945 7.729129 8.334247 5.977961 9.962026 2.545259 2.509693 4.355999 3.894766 1.781401 0.000000 5.728503 7.228372 3.491924 3.932569 2.194072 3.336256 1.108879 2.158241 4.579997 5.609068 5.158932 6.504080 6.861133 7.267052 5.265580 8.640939 3.813113 4.352546 4.923925 4.343999 2.443809 2.609123 0.000000 6.072748 6.762283 2.929959 3.638393 2.189036 3.193116 1.111891 2.155017 4.474217 5.730681 4.805487 6.202695 6.935938 7.157165 6.032262 8.224220 2.714936 3.887537 4.367023 4.429980 3.086349 2.437406 1.768027 0.000000 4.575240 4.765044 3.953671 3.523487 3.535467 2.127561 2.239375 1.099867 2.676702 3.900125 2.839944 4.104832 4.893939 4.999664 4.463385 6.158329 4.086749 5.026977 4.209256 4.112570 3.854773 4.393336 2.498937 2.659684 0.000000 4.661773 2.551816 4.795406 3.974305 5.146077 2.726694 4.174122 2.859482 2.178896 3.433127 1.094324 2.161872 3.899243 3.433910 5.244329 4.011170 4.576330 5.805541 3.991095 4.756540 5.650834 6.025509 4.826107 4.224662 2.523538 0.000000 2.596825 4.673560 6.722538 5.178430 7.361161 4.721364 7.170746 5.796107 3.445888 2.152607 3.900213 3.434364 1.094900 2.185785 3.514288 4.978928 7.170263 7.212209 4.957445 4.924325 7.165557 8.454412 7.683003 7.866624 5.854773 4.993883 0.000000 4.593845 2.799285 7.735994 6.301805 8.363877 5.462200 7.788947 6.284463 3.966114 3.441615 3.456205 2.196973 2.174208 1.093745 5.470073 2.592102 7.867697 8.437969 5.970073 6.459211 8.438611 9.426875 8.328109 8.217684 6.018715 4.346973 2.515356 0.000000 2.142793 6.327354 4.210706 3.176182 4.053483 2.735088 4.030349 3.221682 2.948917 2.729868 4.205964 5.048221 3.900131 4.939208 1.107439 7.391668 5.070713 4.748323 3.941308 2.623418 3.451472 5.088885 4.182788 5.069671 3.592664 4.820976 4.275007 5.888353 0.000000 2.132705 6.312780 5.836172 4.576172 5.841927 4.060814 5.728638 4.698069 3.599657 2.729519 4.649646 5.006192 3.300865 4.450922 1.107911 7.076398 6.641294 6.317108 5.056837 3.959112 5.243933 6.889188 5.848222 6.718107 4.811633 5.510797 3.287031 5.167495 1.807032 0.000000 2.067241 7.436852 5.085042 3.995990 5.192173 4.099600 5.563277 4.870011 4.126066 3.334003 5.454150 6.058497 4.246190 5.563577 1.101357 8.319430 6.050909 5.277272 4.516986 3.053347 4.437390 6.147647 5.774570 6.606426 5.352861 6.236921 4.177643 6.361913 1.809871 1.807834 0.000000 7.513071 2.048032 9.112300 8.054899 9.605952 6.941189 8.612440 7.246699 5.740290 6.107083 4.429751 3.330207 5.363991 3.959429 8.273047 1.100056 8.838942 10.017599 7.736473 8.641525 10.021399 10.503223 9.124975 8.604156 6.657726 4.479599 6.075202 3.685661 8.278052 8.058914 9.309096 0.000000 6.502152 2.133675 8.614069 7.389647 9.316061 6.499003 8.568725 7.132070 5.147871 5.180088 4.083713 2.773823 4.223310 2.869607 7.465623 1.107961 8.438362 9.393429 6.917089 7.849678 9.647168 10.278317 9.193494 8.700900 6.760841 4.494409 4.776731 2.382218 7.675188 7.295407 8.412754 1.804611 0.000000 6.508117 2.133766 8.926469 7.684035 9.354762 6.538379 8.433104 6.958766 5.163755 5.185472 4.097383 2.776965 4.224804 2.872991 7.153478 1.107946 8.873978 9.798899 7.458173 8.061784 9.575378 10.349842 8.858394 8.655337 6.367760 4.526534 4.773280 2.386045 7.302374 6.763484 8.171756 1.804590 1.809024 0.000000 0.8674449 0.3089879 0.2504425 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= 191 192 192 192 192 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 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= 8778 NPrTT= 44346 LenC2= 8023 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.58D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.487750317330 -693.582401804134 -0.094651486804 -693.756904135662 -0.174502331528 -693.760355676340 -0.003451540678 -693.763138681276 -0.002783004936 -693.763405815849 -0.000267134573 -693.763414149824 -0.000008333976 -693.763416499026 -0.000002349201 -693.763517396549 -0.000100897523 -693.763517689209 -0.000000292660 -693.763517638157 0.000000051052 -693.763517873044 -0.000000234886 -693.763517883679 -0.000000010635 -693.763517883833 -0.000000000153 -693.763517883876 -0.000000000043 -693.763517883870 0.000000000006 -693.763517884 16 6.909758123781e+02 -3.805079741912e+03 1.326103818320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83122228e-01 1.87155552e-01 -4.34328299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003210810 0.003180453 0.010258307 0.004160363 -0.010718849 -0.003696699 -0.003605680 -0.002625423 0.005502161 -0.006355391 0.004557586 0.010302973 -0.005736360 -0.000208264 -0.000288083 0.011233392 0.006322356 0.012559805 -0.009090098 -0.003413281 -0.004801028 -0.008553863 -0.007128442 -0.013282697 -0.003595537 0.000955498 -0.004636155 0.007839268 0.000413238 0.007643474 0.003501532 0.004109214 -0.000681111 -0.008282180 -0.009078209 -0.003911092 -0.000089152 0.001567080 0.001007715 0.007234371 0.000627109 -0.000346371 -0.007175626 0.004719709 0.009627623 -0.003580873 -0.012659960 -0.004727662 0.000019682 -0.000924210 -0.001631152 -0.000538024 0.000244803 0.001134038 0.000649374 0.000744229 -0.001244147 0.000259529 -0.003638317 0.000343791 0.001026760 0.001569714 0.000233301 -0.001343687 -0.000705835 -0.000350671 0.000163270 -0.000441874 -0.000896151 -0.001632296 -0.000494110 -0.000750328 0.007675366 0.001362274 -0.003292878 0.000026883 -0.002541289 -0.000664841 -0.000791955 0.003023359 0.001604972 0.006609428 0.000854453 0.000370151 -0.004776429 -0.001516158 -0.006564524 0.003216022 0.005378355 -0.007701020 -0.005754436 0.005915275 -0.005369462 0.008290259 0.001296653 0.000633553 0.005962860 0.002712484 0.006844131 0.006244041 0.006540378 -0.003229924 0.013282697 0.005160846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.773043627985 -693.773055215358 -0.000011587373 -693.773055197215 0.000000018144 -693.773055253967 -0.000000056752 -693.773055260837 -0.000000006871 -693.773055261943 -0.000000001106 -693.773055262025 -0.000000000082 -693.773055262049 -0.000000000025 -693.773055262 8 6.902169964399e+02 -3.773600685232e+03 1.310818284334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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0.19544 0.51356 0.28375 0.51487 0.28080 0.51207 0.26225 0.51088 0.24577 0.51368 0.28717 0.51545 0.27861 0.51239 0.27568 0.50944 0.28045 0.51600 0.25584 0.51144 0.21637 0.51207 0.24343 0.51548 0.24273 0.51149 0.25674 0.51291 0.26832 0.51424 0.25632 0.51318 0.24372 0.51175 0.26872 0.51192 0.26958 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.299549 -0.270120 -0.419009 -0.505856 -0.406614 0.273374 -0.434777 -0.374875 0.241572 0.120728 -0.530922 0.327603 -0.348013 -0.356517 -0.530877 -0.537077 0.202688 0.204330 0.225679 0.243346 0.199149 0.205944 0.211937 0.210105 0.228157 0.272192 0.244498 0.241793 0.231771 0.218767 0.229443 0.243095 0.219530 0.218507 0.00000 2.87823494e-01 2.26539086e-01 -4.51559434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7316 0.5758 -1.1477 1.4779 -74.7992 -93.3950 -99.0311 -0.1193 1.4376 -2.3275 14.2759 -4.3199 -9.9560 -0.1193 1.4376 -2.3275 102.5390 17.3311 -1.9009 -4.1704 -10.0953 -0.7369 -2.5358 -7.5572 -5.4719 1.3711 -3667.8100 -1172.5775 -527.6771 -84.1554 4.9942 -8.7923 -167.9365 43.9787 -169.1781 -863.9581 -791.6875 -308.4672 -26.4308 20.8000 7.7186 0 -693.7730553 8.395E-9 1.576E-5 10.6137939,-3.2117448,-7.4020491,-0.0886918,1.0688293,-1.7304352 C01 [X(C14H18O2)] 0.2878235 0.2265391 -0.4515594 @ 0.000009743 -0.000041841 -0.000032279 0.000013002 -0.000026125 -0.000009051 -0.000005107 -0.000012889 0.000018440 -0.000003001 0.000035952 0.000052627 -0.000008006 0.000005988 -0.000008135 -0.000022574 -0.000011065 -0.000037977 -0.000005922 -0.000012789 -0.000005435 -0.000006860 -0.000007861 -0.000003645 0.000049122 -0.000025733 -0.000004840 -0.000030495 0.000069385 0.000037283 -0.000000476 -0.000000009 0.000000789 -0.000012536 0.000026632 0.000011591 -0.000009841 -0.000012727 -0.000004599 -0.000004626 -0.000013991 -0.000005245 -0.000000311 -0.000002313 0.000024511 -0.000010442 -0.000002854 -0.000002912 0.000003250 0.000001722 -0.000008599 -0.000001986 0.000000452 -0.000009283 0.000003528 -0.000010817 -0.000014646 0.000001660 -0.000003377 -0.000007934 0.000007062 0.000003183 -0.000002219 0.000001767 0.000002046 -0.000000202 -0.000001659 0.000011916 -0.000001597 0.000000229 0.000012289 -0.000005445 0.000015894 0.000004124 0.000005198 -0.000010255 0.000001028 -0.000003305 0.000013542 -0.000003352 0.000006343 0.000004141 0.000002743 0.000004205 0.000004116 -0.000000842 0.000000697 0.000004417 0.000003991 -0.000000663 0.000002946 0.000002792 0.000000836 -0.000000596 -0.000002678 -0.000001387 -0.000000836 0.000002209 0.000003490 0.000001111 0.000004813 0.000003392 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,14,13,11,6,12,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s2s11;s10;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000278115 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,5,7,3,8,4,14,13,11,6,12,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s2s11;s10;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10918.inp" -scrdir="/scratch/" chk=000278115-Freq.chk nprocshared=4 mem=7GB #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 000278115 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000283 0.000054 0.045362 0.010733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.071778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.7923343947 196 456 196 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 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,14,13,11,6,12,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s2s11;s10;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646748 0.000000 4.538371 7.122942 0.000000 3.067876 6.038786 1.546367 0.000000 5.077958 7.603750 1.544632 2.545870 0.000000 2.991897 4.896690 2.554865 1.530177 2.906105 0.000000 5.215603 6.672795 2.535843 3.024392 1.546759 2.552089 0.000000 4.133671 5.264517 2.862857 2.528745 2.544618 1.366680 1.517199 0.000000 2.493395 3.707138 3.916797 2.595085 4.399564 1.497973 3.920091 2.487506 0.000000 1.424483 4.222500 4.689941 3.177924 5.255893 2.571410 5.033215 3.686674 1.430307 0.000000 3.756479 2.381995 4.851534 3.728906 5.304130 2.520059 4.520795 3.057663 1.415948 2.432521 0.000000 4.242272 1.407422 6.161121 4.921530 6.685261 3.833141 5.920382 4.436872 2.472512 2.819052 1.415512 0.000000 2.420043 3.757509 6.021656 4.504326 6.637122 3.855952 6.312560 4.884061 2.468535 1.407693 2.805687 2.432439 0.000000 3.732215 2.500098 6.668919 5.246618 7.271058 4.368908 6.707600 5.208539 2.872575 2.456956 2.455207 1.415753 1.413291 0.000000 1.475323 6.395929 4.836916 3.604481 4.936723 3.347168 5.027814 4.111086 3.177564 2.431658 4.443815 5.037523 3.392701 4.622621 0.000000 6.512230 1.463148 8.474803 7.306133 9.008674 6.230169 8.110254 6.675666 4.921099 5.127866 3.720257 2.451275 4.297461 2.885802 7.303436 0.000000 5.241839 6.932276 1.108724 2.184135 2.174043 2.917534 2.752200 3.094433 4.178449 5.142546 4.831587 6.142230 6.376159 6.821408 5.695058 8.304535 0.000000 4.927792 8.038366 1.106789 2.183824 2.194651 3.497849 3.503966 3.928769 4.757369 5.314998 5.779961 7.022703 6.631487 7.398879 5.247447 9.342798 1.780905 0.000000 3.207573 5.799364 2.191079 1.107395 3.499543 2.159284 3.940795 3.319647 2.723615 3.172383 3.686564 4.714950 4.308156 4.978496 4.129344 6.982697 2.450441 2.589064 0.000000 2.502393 6.624163 2.193014 1.107183 2.935344 2.171192 3.627385 3.172093 2.986676 3.104210 4.317855 5.378134 4.449516 5.441428 2.890000 7.803171 3.090745 2.444765 1.757900 0.000000 4.729402 7.988163 2.176058 2.763466 1.108663 3.152638 2.182670 2.926835 4.546373 5.157423 5.632010 6.947962 6.560347 7.358992 4.334761 9.342482 3.087686 2.547211 3.818255 2.722989 0.000000 6.146651 8.535142 2.196425 3.512026 1.106589 3.966867 2.189921 3.486084 5.464826 6.351293 6.291327 7.689945 7.729129 8.334247 5.977961 9.962026 2.545259 2.509693 4.356000 3.894767 1.781401 0.000000 5.728503 7.228372 3.491924 3.932569 2.194073 3.336257 1.108879 2.158242 4.579997 5.609069 5.158933 6.504080 6.861134 7.267052 5.265580 8.640939 3.813113 4.352546 4.923926 4.344000 2.443809 2.609122 0.000000 6.072749 6.762284 2.929958 3.638393 2.189036 3.193116 1.111891 2.155018 4.474217 5.730682 4.805487 6.202695 6.935938 7.157166 6.032262 8.224220 2.714936 3.887537 4.367023 4.429980 3.086349 2.437405 1.768028 0.000000 4.575240 4.765044 3.953671 3.523487 3.535467 2.127561 2.239375 1.099867 2.676702 3.900125 2.839944 4.104832 4.893938 4.999664 4.463384 6.158329 4.086749 5.026977 4.209256 4.112571 3.854774 4.393336 2.498938 2.659685 0.000000 4.661773 2.551816 4.795406 3.974305 5.146077 2.726694 4.174122 2.859482 2.178896 3.433127 1.094324 2.161872 3.899243 3.433910 5.244329 4.011170 4.576330 5.805541 3.991095 4.756540 5.650834 6.025509 4.826107 4.224662 2.523537 0.000000 2.596825 4.673560 6.722537 5.178430 7.361160 4.721363 7.170746 5.796107 3.445888 2.152607 3.900213 3.434364 1.094899 2.185785 3.514288 4.978928 7.170262 7.212208 4.957445 4.924325 7.165557 8.454412 7.683003 7.866624 5.854772 4.993883 0.000000 4.593845 2.799285 7.735994 6.301805 8.363877 5.462200 7.788947 6.284464 3.966114 3.441615 3.456206 2.196974 2.174208 1.093745 5.470074 2.592103 7.867696 8.437969 5.970073 6.459211 8.438611 9.426876 8.328110 8.217685 6.018715 4.346973 2.515357 0.000000 2.142793 6.327354 4.210706 3.176182 4.053483 2.735087 4.030348 3.221682 2.948917 2.729868 4.205964 5.048221 3.900131 4.939208 1.107439 7.391668 5.070712 4.748323 3.941309 2.623418 3.451472 5.088885 4.182788 5.069671 3.592663 4.820975 4.275007 5.888353 0.000000 2.132706 6.312780 5.836172 4.576172 5.841927 4.060814 5.728638 4.698069 3.599657 2.729519 4.649646 5.006192 3.300865 4.450922 1.107912 7.076398 6.641294 6.317108 5.056837 3.959112 5.243934 6.889189 5.848222 6.718108 4.811632 5.510797 3.287031 5.167495 1.807033 0.000000 2.067241 7.436852 5.085042 3.995990 5.192173 4.099600 5.563277 4.870011 4.126067 3.334003 5.454150 6.058498 4.246190 5.563578 1.101357 8.319430 6.050909 5.277272 4.516987 3.053346 4.437390 6.147647 5.774571 6.606426 5.352861 6.236921 4.177643 6.361914 1.809872 1.807834 0.000000 7.513071 2.048032 9.112299 8.054898 9.605951 6.941189 8.612440 7.246698 5.740290 6.107082 4.429750 3.330207 5.363991 3.959429 8.273047 1.100056 8.838941 10.017599 7.736473 8.641525 10.021399 10.503222 9.124975 8.604156 6.657726 4.479599 6.075202 3.685661 8.278051 8.058914 9.309096 0.000000 6.502152 2.133675 8.614070 7.389647 9.316061 6.499003 8.568726 7.132070 5.147871 5.180088 4.083714 2.773823 4.223311 2.869607 7.465623 1.107960 8.438362 9.393429 6.917089 7.849678 9.647169 10.278318 9.193495 8.700901 6.760841 4.494409 4.776732 2.382218 7.675188 7.295407 8.412755 1.804611 0.000000 6.508118 2.133767 8.926469 7.684035 9.354762 6.538379 8.433104 6.958767 5.163756 5.185472 4.097384 2.776966 4.224804 2.872991 7.153479 1.107946 8.873978 9.798899 7.458173 8.061785 9.575379 10.349842 8.858394 8.655338 6.367760 4.526534 4.773281 2.386046 7.302374 6.763484 8.171757 1.804590 1.809024 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,5,7,3,8,4,14,13,11,6,12,9,10,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:34OOCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s1s9;s9;s2s11;s10;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8674449 0.3089879 0.2504425 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= 8778 NPrTT= 44346 LenC2= 8023 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.58D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.514190850368 -693.600571411075 -0.086380560707 -693.765134758771 -0.164563347696 -693.767857166499 -0.002722407729 -693.772297878506 -0.004440712006 -693.773058072219 -0.000760193713 -693.773087107797 -0.000029035578 -693.773093530943 -0.000006423146 -693.773089342918 0.000004188025 -693.773089541138 -0.000000198220 -693.773089565416 -0.000000024279 -693.773089694840 -0.000000129423 -693.773089700227 -0.000000005387 -693.773089700468 -0.000000000241 -693.773089700527 -0.000000000060 -693.773089700525 0.000000000002 -693.773089701 16 6.902168082175e+02 -3.773600351937e+03 1.310818119624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 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= 8.08D-15 1.00D-09 XBig12= 3.35D+02 8.85D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 8.67D+01 1.75D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 3.85D-01 5.25D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.10D-04 9.13D-04. 55 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.27D-08 7.86D-06. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 6.58D-13 6.32D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 5.54D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 469 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.067 0.502 158.970 7.064 8.469 106.785 338.555 2.833 315.287 19.133 34.819 182.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.800S 2018-03-25T19:38:36.000+02:00 -18.78703 -18.76624 -9.95802 -9.94793 -9.94538 -9.93472 -9.91211 -9.90356 -9.90272 -9.90171 -9.89676 -9.89269 -9.89066 -9.88721 -9.88475 -9.88449 -0.96216 -0.93986 -0.77464 -0.74811 -0.69589 -0.68240 -0.66178 -0.64876 -0.63561 -0.60182 -0.56053 -0.55357 -0.52604 -0.51384 -0.47701 -0.44905 -0.44483 -0.43461 -0.42462 -0.40899 -0.39461 -0.39229 -0.38602 -0.37713 -0.36984 -0.36781 -0.36307 -0.36239 -0.34411 -0.33085 -0.32581 -0.32540 -0.31719 -0.29313 -0.27774 -0.27748 -0.26896 -0.26339 -0.25658 -0.23271 -0.21239 -0.19278 -0.17963 -0.04331 -0.02445 0.00725 0.04756 0.05566 0.08528 0.09524 0.10243 0.10756 0.11317 0.11409 0.12181 0.13973 0.14241 0.14954 0.15353 0.15792 0.16173 0.16781 0.17071 0.17105 0.17799 0.18218 0.19091 0.19424 0.19930 0.20422 0.20710 0.21470 0.21971 0.23077 0.23479 0.24115 0.25533 0.25800 0.26166 0.27467 0.28071 0.28799 0.29428 0.30103 0.30451 0.30954 0.31605 0.32647 0.33054 0.34184 0.35494 0.35579 0.36285 0.37098 0.39021 0.39294 0.39761 0.40346 0.41130 0.42254 0.42788 0.42837 0.43932 0.44754 0.46287 0.47237 0.47816 0.48570 0.50706 0.51885 0.53446 0.54390 0.55942 0.56760 0.56907 0.61218 0.61572 0.63087 0.64848 0.65196 0.67012 0.68381 0.69539 0.73452 0.78834 0.80252 0.81603 0.85167 0.86983 0.88843 0.89199 0.91142 0.92273 0.95405 0.96486 0.97086 0.97884 0.99862 1.02156 1.03544 1.04412 1.04648 1.06735 1.07427 1.09533 1.10408 1.11172 1.11809 1.13392 1.14897 1.16800 1.17803 1.20133 1.21773 1.24251 1.24973 1.27458 1.30917 1.35291 1.42578 1.44459 1.47767 1.74435 1.80576 22.30497 22.50404 22.51577 22.53205 22.55623 22.58383 22.61071 22.62922 22.66690 22.68948 22.70123 22.72277 22.75821 22.79705 41.55753 41.58258 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.299536 -0.270128 -0.419106 -0.505723 -0.406738 0.273239 -0.434689 -0.374895 0.241581 0.120807 -0.531048 0.327734 -0.347975 -0.356674 -0.530818 -0.537127 0.202718 0.204345 0.225700 0.243387 0.199182 0.205971 0.211928 0.210089 0.228162 0.272212 0.244478 0.241823 0.231764 0.218742 0.229432 0.243114 0.219539 0.218507 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 C C C C C C C C C C C C C C -0.299536 -0.270128 -0.012043 -0.036635 -0.001585 0.273239 -0.012671 -0.146733 0.241581 0.120807 -0.258837 0.327734 -0.103497 -0.114851 0.149121 0.144034 0.00000 2.94883810e-01 6.31618502e-02 -4.97117794e-01 2.16067014e+02 5.02007447e-01 1.58970202e+02 7.06410190e+00 8.46915209e+00 1.06784934e+02 -0.0005 0.0006 0.0007 4.9163 5.1991 12.4804 50.3021 59.0021 71.7172 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 50.1152 58.9448 71.6928 87.1435 88.5263 128.2422 143.4596 164.1157 211.8922 218.1895 246.9351 249.2253 262.8653 294.1566 312.5705 377.0960 422.0031 426.1422 453.1970 470.0547 522.8371 530.4340 569.1194 616.1646 658.7123 688.6251 725.8706 748.2507 801.6993 807.9831 813.9625 844.9784 861.7022 887.8818 920.2572 928.7906 934.3226 943.0135 955.8443 992.1416 1014.4417 1072.6946 1078.0069 1099.2224 1110.7340 1112.5865 1113.4869 1133.7440 1148.3638 1153.1808 1169.6826 1178.3562 1190.3708 1233.1807 1241.3008 1257.0814 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1.0983 1.0991 1.1037 1.1040 1.1033 1.0902 1.1007 1.0990 1.0875 1.0915 1.0962 0.0045 0.0065 0.0086 0.0140 0.0169 0.0384 0.0289 0.0178 0.0489 0.0836 0.0714 0.1296 0.0886 0.1694 0.1265 0.5098 0.3125 0.4324 0.5239 0.3537 0.5464 0.5921 0.6925 0.7475 1.2199 1.4041 0.8557 1.0697 0.5525 0.7038 0.9958 0.7230 1.0582 0.7386 0.6869 1.0358 0.8273 1.6287 3.2540 2.6953 1.7358 1.2005 1.2695 1.1018 1.0991 0.9194 0.9388 0.8906 1.1039 1.1128 1.2523 1.7443 1.9864 1.3105 1.4810 1.2295 1.8404 1.2833 1.5434 1.8285 1.6460 1.7733 9.5157 2.9984 1.7379 1.4701 1.3821 1.3323 1.3440 1.3299 1.3859 1.9302 1.4274 1.5573 1.5659 9.5844 11.1394 10.9962 5.4432 5.2998 5.3155 5.5546 5.5353 5.5814 5.7944 5.9250 5.9753 6.0123 6.0160 6.0358 6.1614 6.2661 6.3111 6.3450 6.4168 6.4865 1.2234 1.9280 5.5858 3.7198 1.7079 3.8623 0.5853 0.2104 3.1340 2.9646 3.2881 1.4116 2.6793 2.0684 1.0937 1.4162 2.5742 3.0132 6.0144 1.0624 5.5581 2.6745 6.7047 6.6863 3.2502 32.0369 3.6796 3.3584 10.1760 23.1070 18.4827 15.7715 3.4362 23.0286 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