Gaussian 09 GINC-KIMIK2026 CBGUSER 000064820 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,9,10,15,11,12,7,8,5,3,6,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OOCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s6;s6;s1;s2;s7;s8;s9;s10;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3672.inp" -scrdir="/scratch/" chk=000064820.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064820 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 4 9 4 10 4 5 16 17 18 6 19 20 7 8 11 21 12 22 13 23 24 14 25 26 15 27 15 28 29 30 31 32 33 34 35 1.4325 1.4216 1.4335 1.4214 1.5368 1.534 1.0948 1.0995 1.097 1.5078 1.0978 1.0973 1.3869 1.3868 1.3948 1.0863 1.3949 1.0864 1.5137 1.092 1.0953 1.5139 1.0953 1.0956 1.3948 1.0861 1.3949 1.0861 1.0937 1.095 1.0952 1.0937 1.0951 1.095 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 4 5 5 16 1 1 1 2 2 3 3 3 3 6 6 19 5 5 7 6 6 11 6 6 12 1 1 1 13 13 23 2 2 2 14 14 25 7 7 15 8 8 15 9 9 9 29 29 30 10 10 10 32 32 33 11 11 12 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 10 5 16 17 16 17 17 2 3 18 3 18 18 6 19 20 19 20 20 7 8 8 11 21 21 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 112.9069 112.2937 114.3254 112.0244 107.2078 110.5203 107.3274 104.8143 110.6822 108.6866 110.1307 107.7903 109.1847 110.3358 113.592 109.9489 110.222 108.8644 108.7131 105.1443 119.4165 119.4227 121.1608 119.4228 121.1283 119.4488 119.4116 121.1191 119.4691 109.0085 112.1176 109.8216 106.4154 110.0328 109.3841 109.0123 110.3329 109.6689 109.101 109.7702 108.9427 119.9995 120.0041 119.9963 120.0065 120.0056 119.9879 111.0215 110.5834 110.6412 108.7717 108.8269 106.878 110.96 110.6102 110.6093 108.8173 108.8385 106.8913 119.9988 120.005 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 19 19 20 20 5 5 8 8 5 5 7 7 6 6 21 21 6 6 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 7 7 27 27 8 8 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 9 9 9 4 4 4 10 10 10 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 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 3 18 13 23 24 1 3 18 14 25 26 1 2 18 1 2 18 1 2 18 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 11 21 11 21 12 22 12 22 15 27 15 27 15 28 15 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 11 35 11 35 178.1962 60.0036 -60.9743 -179.9994 -62.4413 59.3831 61.2582 179.9956 -60.1313 179.9977 -60.2138 59.7927 58.7423 -61.2636 179.5939 -67.973 172.021 52.8786 177.5693 57.5633 -61.5791 179.3705 57.1043 -58.356 -53.1399 -175.406 69.1336 60.6112 -61.6549 -177.1153 -89.968 90.0087 32.8964 -147.1269 146.9273 -33.096 179.9913 0.1104 0.015 -179.8659 -179.9824 -0.1415 -0.0061 179.8348 -0.0163 -179.9676 179.8666 -0.0847 -0.0015 179.9507 -179.845 0.1072 -179.7382 -58.903 59.318 59.1549 179.9901 -61.7889 -59.2504 61.5848 179.8058 -179.8792 -59.0094 59.2249 59.5729 -179.5573 -61.323 -59.7367 61.1331 179.3675 0.0089 -179.9679 179.9603 -0.0165 0.0 179.9768 -179.9522 0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7702 LenP2D= 24982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.02D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00266 0.00349 0.00418 0.00583 0.00668 0.00730 0.01231 0.01426 0.01607 0.02156 0.02157 0.02158 0.02159 0.02179 0.02207 0.02215 0.02257 0.03632 0.04213 0.04844 0.05286 0.05497 0.05532 0.05565 0.05732 0.05741 0.05784 0.05807 0.05825 0.05898 0.06493 0.08532 0.09045 0.09807 0.11109 0.11254 0.12189 0.12756 0.13602 0.13721 0.15834 0.15989 0.15999 0.16000 0.16000 0.16000 0.16002 0.16013 0.16028 0.16100 0.16190 0.19347 0.21013 0.21589 0.21952 0.22000 0.22000 0.22034 0.22356 0.22717 0.23910 0.25060 0.25989 0.28833 0.29512 0.30975 0.31223 0.31680 0.33855 0.33946 0.33996 0.34067 0.34132 0.34203 0.34222 0.34237 0.34248 0.34271 0.34333 0.34391 0.34440 0.34534 0.34699 0.35229 0.35242 0.35265 0.35273 0.35365 0.39230 0.41515 0.41725 0.42321 0.42941 0.43837 0.46488 0.47235 0.47679 0.48682 RFO step: Lambda=-6.49156857D-08. 1 2 3 0.00164212 0.00000184 0.00000000 0.00000131 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 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 2.79812 2.78117 2.71451 2.79532 2.89964 2.93386 2.09300 2.09141 2.11852 2.87290 2.08702 2.08911 2.68292 2.68266 2.67062 2.07404 2.67124 2.07436 2.88965 2.10102 2.10445 2.88629 2.09037 2.10389 2.67320 2.07170 2.67275 2.07180 2.08893 2.08569 2.08551 2.08906 2.08583 2.08562 2.07108 1.98454 1.98852 1.97126 1.89557 1.89256 1.91525 1.91883 1.86727 1.88502 1.95433 1.87639 1.88331 1.92758 1.93692 1.94837 1.88586 1.88735 1.93481 1.93515 1.86950 2.10819 2.11176 2.06282 2.11245 2.07978 2.09093 2.11274 2.08047 2.08994 1.87498 1.92506 1.91556 1.93004 1.93716 1.88145 1.87068 1.90228 1.90253 1.95157 1.94218 1.89375 2.09704 2.09259 2.09354 2.09664 2.09289 2.09364 1.92868 1.92904 1.92680 1.89608 1.89480 1.88742 1.92569 1.93379 1.92582 1.89498 1.89277 1.88975 2.08468 2.09931 2.09918 -2.68660 1.52543 -0.60645 3.03337 -1.14500 0.92545 1.11636 -3.05094 -0.93102 3.10531 -1.06277 1.00134 1.04683 -1.02534 -3.13945 -1.08193 3.12909 1.01498 -3.10518 1.10583 -1.00828 -3.11203 1.03929 -0.97873 -0.99437 -3.12624 1.13893 1.05479 -1.07707 -3.09509 -1.52476 1.58527 0.57870 -2.59445 2.65283 -0.52032 3.10855 -0.04101 -0.00235 3.13128 -3.10846 0.04258 0.00237 -3.12977 -0.00003 3.13611 -3.13361 0.00254 -0.00001 -3.13568 3.13208 -0.00359 3.13331 -1.05046 1.03694 1.03165 3.13107 -1.06472 -1.05563 1.04379 3.13119 -3.13809 -1.03891 1.05381 1.06139 -3.12261 -1.02989 -1.05950 1.03969 3.13241 0.00244 3.13802 -3.13370 0.00188 -0.00242 -3.13800 3.13325 -0.00233 0.00008 0.00006 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00025 -0.00005 0.00024 -0.00004 0.00007 -0.00004 0.00004 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00003 -0.00008 -0.00010 -0.00008 -0.00004 -0.00006 -0.00008 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00019 -0.00004 -0.00004 0.00004 0.00026 -0.00008 -0.00007 -0.00010 0.00001 -0.00009 0.00007 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00004 0.00001 0.00004 -0.00002 -0.00010 0.00004 0.00006 -0.00003 0.00004 -0.00001 -0.00004 0.00006 -0.00003 0.00006 -0.00006 -0.00019 -0.00006 0.00004 0.00021 -0.00004 -0.00010 -0.00010 0.00003 0.00003 0.00017 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00015 -0.00005 -0.00003 -0.00008 0.00003 0.00005 0.00001 -0.00003 0.00000 -0.00007 0.00001 0.00000 -0.00001 -0.00024 -0.00020 -0.00018 0.00024 0.00017 0.00027 0.00061 0.00051 0.00052 0.00090 0.00086 0.00095 0.00004 0.00009 0.00006 0.00015 0.00019 0.00017 0.00011 0.00015 0.00013 -0.00029 -0.00026 -0.00023 -0.00033 -0.00030 -0.00027 -0.00054 -0.00051 -0.00048 0.00006 0.00015 -0.00001 0.00007 0.00000 0.00008 0.00010 0.00007 0.00002 -0.00001 -0.00012 -0.00007 -0.00004 0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00091 0.00085 0.00085 0.00099 0.00093 0.00093 0.00074 0.00068 0.00068 0.00030 0.00032 0.00027 0.00043 0.00045 0.00040 0.00017 0.00019 0.00014 -0.00002 0.00001 0.00003 0.00006 0.00000 -0.00003 0.00000 -0.00004 0.00010 0.00007 -0.00008 0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00006 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00011 0.00005 0.00008 -0.00008 0.00009 -0.00011 -0.00002 -0.00010 -0.00005 -0.00013 0.00011 0.00004 0.00013 0.00006 0.00008 -0.00002 -0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00006 -0.00006 0.00012 -0.00002 -0.00005 0.00006 0.00000 -0.00003 0.00000 -0.00009 0.00001 0.00011 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00005 -0.00001 -0.00001 -0.00004 0.00001 -0.00007 0.00004 -0.00001 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0.00001 0.00012 0.00018 0.00000 -0.00018 -0.00012 -0.00009 -0.00014 -0.00006 0.00011 0.00006 0.00012 0.00004 0.00003 0.00001 -0.00005 0.00001 -0.00004 -0.00011 0.00003 0.00009 -0.00004 0.00006 -0.00003 -0.00006 0.00009 -0.00004 0.00000 -0.00012 -0.00006 -0.00007 -0.00001 0.00026 -0.00004 -0.00013 -0.00011 -0.00006 0.00004 0.00028 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00020 -0.00006 -0.00004 -0.00011 0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00009 0.00002 -0.00001 -0.00001 0.00042 0.00043 0.00040 0.00057 0.00041 0.00062 0.00036 0.00020 0.00046 0.00232 0.00215 0.00234 0.00074 0.00087 0.00065 0.00065 0.00078 0.00056 0.00064 0.00077 0.00055 -0.00032 -0.00030 -0.00028 -0.00017 -0.00015 -0.00013 -0.00042 -0.00040 -0.00038 0.00033 0.00040 0.00036 0.00043 0.00028 0.00035 0.00011 0.00013 0.00004 0.00006 -0.00010 -0.00017 -0.00003 -0.00011 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00134 0.00127 0.00127 0.00153 0.00145 0.00146 0.00125 0.00118 0.00119 0.00057 0.00055 0.00046 0.00079 0.00077 0.00068 0.00045 0.00042 0.00033 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00000 2.79837 2.78149 2.71438 2.79559 2.89962 2.93391 2.09299 2.09143 2.11844 2.87296 2.08702 2.08910 2.68290 2.68259 2.67064 2.07401 2.67128 2.07433 2.88957 2.10092 2.10435 2.88621 2.09035 2.10381 2.67319 2.07169 2.67273 2.07180 2.08893 2.08571 2.08551 2.08904 2.08585 2.08562 2.07108 1.98446 1.98837 1.97126 1.89569 1.89274 1.91525 1.91864 1.86715 1.88493 1.95419 1.87633 1.88342 1.92764 1.93704 1.94841 1.88589 1.88736 1.93476 1.93516 1.86946 2.10807 2.11179 2.06291 2.11241 2.07984 2.09090 2.11268 2.08056 2.08991 1.87498 1.92495 1.91550 1.92997 1.93715 1.88171 1.87064 1.90215 1.90242 1.95152 1.94222 1.89402 2.09702 2.09263 2.09352 2.09665 2.09290 2.09362 1.92865 1.92907 1.92700 1.89602 1.89477 1.88731 1.92573 1.93377 1.92587 1.89495 1.89281 1.88966 2.08470 2.09930 2.09916 -2.68618 1.52585 -0.60604 3.03394 -1.14459 0.92607 1.11672 -3.05073 -0.93057 3.10763 -1.06062 1.00369 1.04757 -1.02448 -3.13880 -1.08127 3.12986 1.01554 -3.10454 1.10659 -1.00773 -3.11235 1.03899 -0.97900 -0.99454 -3.12638 1.13881 1.05437 -1.07748 -3.09547 -1.52443 1.58567 0.57906 -2.59402 2.65311 -0.51997 3.10866 -0.04088 -0.00231 3.13134 -3.10856 0.04241 0.00233 -3.12988 -0.00004 3.13610 -3.13364 0.00250 -0.00001 -3.13568 3.13215 -0.00352 3.13465 -1.04919 1.03821 1.03318 3.13252 -1.06326 -1.05438 1.04497 3.13237 -3.13752 -1.03836 1.05427 1.06218 -3.12184 -1.02921 -1.05905 1.04011 3.13274 0.00241 3.13802 -3.13373 0.00188 -0.00238 -3.13800 3.13329 -0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.007784 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.093953e-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 1 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 4 9 4 10 4 5 16 17 18 6 19 20 7 8 11 21 12 22 13 23 24 14 25 26 15 27 15 28 29 30 31 32 33 34 35 1.4807 1.4717 1.4365 1.4792 1.5344 1.5525 1.1076 1.1067 1.1211 1.5203 1.1044 1.1055 1.4197 1.4196 1.4132 1.0975 1.4136 1.0977 1.5291 1.1118 1.1136 1.5274 1.1062 1.1133 1.4146 1.0963 1.4144 1.0964 1.1054 1.1037 1.1036 1.1055 1.1038 1.1037 1.096 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 4 4 4 4 5 5 16 1 1 1 2 2 3 3 3 3 6 6 19 5 5 7 6 6 11 6 6 12 1 1 1 13 13 23 2 2 2 14 14 25 7 7 15 8 8 15 9 9 9 29 29 30 10 10 10 32 32 33 11 11 12 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 9 10 5 16 17 16 17 17 2 3 18 3 18 18 6 19 20 19 20 20 7 8 8 11 21 21 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 113.7059 113.9338 112.9447 108.6083 108.4359 109.7357 109.9406 106.9867 108.0037 111.9749 107.5093 107.9056 110.4423 110.9772 111.6335 108.0518 108.1371 110.8562 110.876 107.1146 120.7903 120.9947 118.1911 121.0343 119.1627 119.8015 121.0508 119.2021 119.7449 107.4283 110.298 109.7537 110.5833 110.9912 107.7991 107.1821 108.9927 109.0068 111.817 111.2786 108.5036 120.1515 119.8968 119.951 120.1287 119.9136 119.9569 110.5053 110.5258 110.3976 108.6372 108.5642 108.1412 110.334 110.7978 110.3411 108.5745 108.4477 108.2748 119.4433 120.2819 120.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 19 19 20 20 5 5 8 8 5 5 7 7 6 6 21 21 6 6 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 7 7 27 27 8 8 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 4 4 4 9 9 9 4 4 4 10 10 10 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 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 2 3 18 13 23 24 1 3 18 14 25 26 1 2 18 1 2 18 1 2 18 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 11 21 11 21 12 22 12 22 15 27 15 27 15 28 15 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 35 12 35 11 35 11 -153.9308 87.4005 -34.7469 173.7994 -65.6038 53.0242 63.9626 -174.8058 -53.3437 177.9212 -60.8923 57.3726 59.9791 -58.7477 -179.8772 -61.9898 179.2834 58.1539 -177.9139 63.3593 -57.7702 -178.3061 59.5469 -56.0769 -56.9732 -179.1201 65.256 60.4353 -61.7116 -177.3355 -87.3623 90.8293 33.1573 -148.6511 151.9961 -29.8124 178.1067 -2.3498 -0.1345 179.409 -178.1018 2.4398 0.1356 -179.3228 -0.0019 179.6859 -179.5426 0.1453 -0.0003 -179.6612 179.4552 -0.2057 179.5255 -60.1867 59.4124 59.1092 179.3969 -61.004 -60.4831 59.8046 179.4037 -179.7995 -59.5251 60.379 60.8131 -178.9126 -59.0084 -60.7047 59.5697 179.4738 0.1397 179.7955 -179.5479 0.1079 -0.1386 -179.7944 179.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,14,9,10,15,11,12,7,8,5,3,6,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OOCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s6;s6;s1;s2;s7;s8;s9;s10;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357419 0.000000 2.413393 2.400647 0.000000 1.432457 1.433524 1.536839 0.000000 2.954919 2.962681 1.534038 2.580193 0.000000 4.351576 4.341146 2.545197 3.926312 1.507766 0.000000 5.407627 4.837035 3.360069 4.720613 2.500175 1.386876 0.000000 4.873573 5.412202 3.360484 4.728816 2.500222 1.386838 2.416032 0.000000 1.421563 3.637906 2.840649 2.378653 3.473085 4.576671 5.797335 4.712792 0.000000 2.823867 1.421369 3.699278 2.370907 4.282469 5.716564 6.236111 6.732510 4.148173 0.000000 6.680729 6.217677 4.588533 6.027890 3.781962 2.402001 1.394837 2.789840 6.912079 7.622547 0.000000 6.256277 6.674844 4.588724 6.034235 3.781922 2.401853 2.789598 1.394862 6.031400 8.033672 2.415914 0.000000 2.390392 4.744207 4.210238 3.698350 4.486399 5.539287 6.847672 5.469613 1.513729 5.011138 7.912401 6.755175 0.000000 4.200274 2.390408 4.783031 3.694344 5.103119 6.443063 6.716660 7.602182 5.582630 1.513868 8.085446 8.834768 6.364963 0.000000 7.041415 7.016953 5.092895 6.587805 4.281273 2.773507 2.415851 2.416101 7.011512 8.421904 1.394754 1.394920 7.872573 9.046771 0.000000 2.762024 3.365559 1.094790 2.195981 2.174687 2.759979 3.721853 3.145134 2.611012 4.542729 4.740556 4.302494 4.000338 5.752091 4.980187 0.000000 3.343588 2.592077 1.099511 2.137896 2.137031 2.768294 3.130597 3.771383 3.844160 3.928953 4.314342 4.799456 5.266950 4.819208 5.022966 1.738692 0.000000 2.082561 2.071720 2.176499 1.097026 3.519972 4.717925 5.444889 5.448570 2.655579 2.624844 6.687649 6.690546 4.039205 4.011958 7.230668 2.500111 2.483039 0.000000 3.296629 2.626596 2.169720 2.813589 1.097831 2.132836 2.627265 3.334416 4.158706 3.901279 3.993126 4.490028 5.105735 4.429280 4.751211 3.079050 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13228 0.85946 0.93715 0.90045 1.30953 0.96193 1.18528 0.45073 0.12937 0.37969 1.13231 0.85939 0.94130 0.90681 1.04694 1.09736 1.30151 0.21883 0.32184 0.42986 1.17425 0.81411 0.72684 0.63479 0.85780 0.93562 0.89017 0.06686 0.25927 0.15347 1.17450 0.81398 0.75852 0.51498 0.92695 0.71424 0.85866 0.07242 0.00934 0.11886 1.17420 0.81414 0.72016 0.69477 0.86805 0.95043 0.88289 0.06657 0.24831 0.13295 1.17436 0.81391 0.75920 0.35571 0.91730 0.92907 0.76068 -0.16899 -0.24273 0.18330 1.17434 0.81401 0.75232 0.53113 0.92985 0.93848 0.77298 0.09603 0.17640 0.24498 1.17434 0.81401 0.75205 0.52593 0.92890 0.93578 0.77708 0.08762 0.18133 0.25178 1.17431 0.81425 0.74733 0.56567 0.95197 0.75727 0.91818 0.15168 -0.00205 0.14003 1.17431 0.81423 0.74742 0.56708 0.72207 0.94489 0.95961 0.04266 0.09163 0.14975 1.17438 0.81411 0.75632 0.50365 0.92846 0.93770 0.75783 0.01671 0.10284 0.24244 1.17438 0.81411 0.75608 0.50408 0.92892 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0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,14,9,10,15,11,12,7,8,5,3,6,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OOCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s6;s6;s1;s2;s7;s8;s9;s10;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360227 0.000000 2.499464 2.402746 0.000000 1.480700 1.436456 1.534426 0.000000 3.036673 2.923664 1.552530 2.573366 0.000000 4.423485 4.330180 2.542024 3.916156 1.520272 0.000000 5.531304 4.895626 3.370053 4.749564 2.556687 1.419742 0.000000 4.964667 5.431557 3.404053 4.754322 2.559148 1.419600 2.436227 0.000000 1.471732 3.649874 3.266668 2.471988 4.044713 5.200741 6.400846 5.431034 0.000000 2.891463 1.479222 3.766098 2.444486 4.335738 5.785332 6.358601 6.837896 4.006237 0.000000 6.809398 6.292017 4.606457 6.062222 3.859783 2.466114 1.413231 2.819263 7.549816 7.758914 0.000000 6.356783 6.718961 4.631832 6.066328 3.861830 2.466475 2.819707 1.413558 6.745203 8.157771 2.443045 0.000000 2.419164 4.715676 4.587070 3.778250 5.029370 6.175091 7.475048 6.235615 1.529138 4.829546 8.600866 7.545810 0.000000 4.257488 2.419870 4.806389 3.741417 5.092679 6.453945 6.787745 7.651106 5.483698 1.527360 8.177041 8.909034 6.207876 0.000000 7.166691 7.090316 5.131260 6.629733 4.375593 2.855722 2.450835 2.450634 7.703546 8.565830 1.414594 1.414359 8.636884 9.145383 0.000000 2.756174 3.356482 1.107568 2.160038 2.190517 2.768248 3.749468 3.179751 3.013006 4.586807 4.772947 4.338831 4.350239 5.771322 5.021622 0.000000 3.437373 2.663504 1.106725 2.157171 2.192527 2.798385 3.157437 3.831921 4.177462 4.019075 4.338772 4.853407 5.581178 4.878046 5.067249 1.779821 0.000000 2.109056 2.108339 2.200662 1.121072 3.548183 4.738252 5.485880 5.505949 2.529410 2.670448 6.728163 6.744925 3.959561 4.059139 7.283615 2.505674 2.500101 0.000000 3.383517 2.561997 2.166264 2.794635 1.104405 2.174043 2.723216 3.418254 4.637201 3.928770 4.113667 4.605022 5.571607 4.385181 4.887396 3.086391 2.512456 3.818528 0.000000 2.644781 3.240158 2.168194 2.769063 1.105511 2.175130 3.428383 2.713653 3.594711 4.464305 4.612863 4.108502 4.301943 5.318155 4.889241 2.535674 3.088901 3.802012 1.777769 0.000000 5.578872 4.479201 3.430816 4.622488 2.755180 2.176891 1.097533 3.431316 6.601294 5.883336 2.177969 3.917211 7.734675 6.119242 3.443532 4.068990 3.004790 5.336092 2.520585 3.750966 0.000000 4.532341 5.470909 3.491458 4.632462 2.760099 2.177333 3.431760 1.097703 4.811859 6.774291 3.916928 2.177793 5.438011 7.723847 3.443132 3.088122 4.175576 5.374201 3.736225 2.501018 4.338957 0.000000 2.130115 4.147745 3.048155 2.788090 3.843382 4.732078 5.968657 4.750429 1.111812 4.792355 6.984300 5.974093 2.183988 6.247535 6.991350 2.441901 3.954546 2.851642 4.652435 3.446942 6.322109 4.089641 0.000000 2.124625 3.806924 3.684033 2.682819 4.748445 5.915557 6.998000 6.245163 1.113629 3.915756 8.158355 7.521043 2.190541 5.441260 8.393018 3.450691 4.387835 2.264108 5.262291 4.484469 7.099467 5.715127 1.798124 0.000000 2.542870 2.115838 4.129590 2.710662 4.569957 6.082738 6.845751 6.986144 3.579286 1.106177 8.247413 8.365003 4.090090 2.193687 8.927092 4.820960 4.630981 3.020312 4.271127 4.425051 6.497296 6.759088 4.516238 3.588805 0.000000 3.288448 2.121393 4.059108 2.687004 4.952842 6.338117 6.879941 7.355672 4.081728 1.113333 8.241191 8.643750 5.027102 2.192383 9.040050 4.743105 4.171822 2.426121 4.682722 5.161115 6.406533 7.288428 4.854015 3.688425 1.801342 0.000000 7.685517 6.910144 5.407337 6.819908 4.733514 3.455478 2.177973 3.915533 8.483265 8.345724 1.096295 3.437988 9.585495 8.619874 2.179783 5.656776 4.971350 7.439876 4.817088 5.562915 2.505139 5.013183 7.953720 9.030472 8.927974 8.804570 0.000000 6.961655 7.591567 5.445801 6.826398 4.736413 3.455907 3.916030 2.178494 7.176568 8.996901 3.438115 1.096350 7.846873 9.826024 2.179680 4.996291 5.755981 7.466881 5.551983 4.808244 5.013522 2.504918 6.322437 7.985766 9.120432 9.466397 4.346329 0.000000 3.392265 5.677672 5.349042 4.626764 5.898476 6.924295 8.244805 6.831465 2.178169 5.764914 9.291251 8.060101 1.105413 7.186234 9.214511 4.929215 6.304966 4.627688 6.536351 5.193529 8.574735 5.965802 2.524307 2.540243 5.050779 5.821359 10.296730 8.247291 0.000000 2.674323 4.695975 5.106504 4.034430 5.528947 6.816406 8.056391 7.033613 2.177139 4.484936 9.266445 8.390240 1.103698 5.772168 9.418972 5.066546 6.050766 4.193476 5.883243 4.820776 8.193283 6.297221 3.102509 2.535325 3.585467 4.696223 10.210983 8.760086 1.794401 0.000000 2.665996 4.958514 4.658719 4.092020 4.763206 5.811665 7.171132 5.745786 2.175442 5.248575 8.244566 7.036712 1.103606 6.516756 8.191578 4.436915 5.733687 4.526910 5.329930 3.864543 7.517519 4.871523 2.533965 3.106529 4.494499 5.640839 9.264118 7.279102 1.793505 1.787344 0.000000 4.948877 3.393652 5.791711 4.594011 6.136959 7.529992 7.892373 8.694866 6.047083 2.174485 9.282403 9.975879 6.624884 1.105484 10.242921 6.699951 5.886712 4.767909 5.459468 6.282206 7.220578 8.709550 6.916469 5.892628 2.546646 2.541673 9.719016 10.872746 7.553875 6.030628 7.013408 0.000000 4.849140 2.671088 4.865205 4.016579 5.221647 6.439799 6.557016 7.730782 6.063732 2.179072 7.895219 8.897058 6.970693 1.103776 8.974205 5.873423 4.685493 4.243512 4.459398 5.660225 5.766531 7.945606 6.708507 5.962669 3.109495 2.540549 8.218285 9.872596 7.924466 6.640101 7.296555 1.793817 0.000000 4.382409 2.671217 4.929950 4.035393 4.871101 6.199958 6.532283 7.391255 5.739388 2.173207 7.912745 8.637756 6.331086 1.103664 8.871629 5.941242 5.102821 4.607695 4.038360 5.010250 5.878001 7.473883 6.471087 5.900044 2.534417 3.107026 8.361011 9.552548 7.378469 5.908620 6.457148 1.792299 1.788963 0.000000 8.240212 8.167414 6.188363 7.699197 5.471543 3.951689 3.445140 3.445008 8.722594 9.644929 2.183065 2.182768 9.639983 10.202084 1.095970 6.024818 6.072095 8.315261 5.963837 5.965825 4.349786 4.349325 7.961796 9.402002 10.020587 10.100159 2.514581 2.514339 10.170356 10.453249 9.177428 11.302826 9.993159 9.923894 0.000000 0.8491265 0.2647829 0.2107824 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7639 LenP2D= 24612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.599831236076 -656.706020826602 -0.106189590527 -656.909849890876 -0.203829064273 -656.915843242241 -0.005993351365 -656.920296845597 -0.004453603357 -656.920445357956 -0.000148512359 -656.920464819774 -0.000019461818 -656.920467914685 -0.000003094911 -656.920361914853 0.000105999833 -656.920362258754 -0.000000343901 -656.920362231232 0.000000027522 -656.920362285005 -0.000000053773 -656.920362286158 -0.000000001153 -656.920362286297 -0.000000000139 -656.920362286319 -0.000000000022 -656.920362286 15 6.545160772053e+02 -3.510174980645e+03 1.208986349889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22866794e-01 -5.12620052e-01 -5.56610288e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018321609 0.007349488 0.023326916 -0.025843820 -0.005409160 0.001032650 -0.003811627 0.020739831 -0.008462265 -0.030672094 0.009862810 -0.001856306 0.003257272 -0.001385784 0.010802157 0.034294895 -0.000844366 0.002027043 -0.007969236 0.013622454 -0.003031330 -0.009042072 -0.012924139 -0.000958915 0.000746193 -0.022778875 0.001913648 0.024770206 0.005188046 0.009340348 -0.005801509 0.011494066 -0.002211326 -0.006642242 -0.011543169 -0.000195526 0.008269713 0.000277758 0.005816878 -0.005081677 0.005892740 0.000051956 -0.013830510 0.000061672 -0.001618669 0.000770906 -0.006096194 -0.002305197 -0.000196438 0.004687034 -0.004423521 0.007990358 -0.004148980 -0.012532806 0.005147466 0.004378164 -0.000846666 0.004031939 -0.005729093 0.002192199 0.005468659 0.004532162 0.000687192 0.005052641 -0.004965601 0.001827543 -0.011018002 0.002418428 -0.004962718 0.001908688 -0.002314549 -0.012190010 0.002790492 -0.007793045 0.002381128 0.006811574 -0.003195577 -0.010023582 -0.003702944 0.005882283 -0.000794733 -0.004125183 -0.005780493 0.000282794 -0.002052918 -0.006084833 -0.002630661 0.006491528 -0.001303219 0.000307741 -0.003781317 0.000662874 0.004864756 0.006776099 0.000317806 0.000895158 -0.000674072 0.005189812 -0.004336577 -0.001762941 -0.000359764 0.006222089 -0.006891638 0.000099409 -0.000591388 0.034294895 0.008968009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.937227026570 -656.937257799408 -0.000030772837 -656.937257427597 0.000000371811 -656.937257946271 -0.000000518674 -656.937257949514 -0.000000003242 -656.937257949808 -0.000000000294 -656.937257949833 -0.000000000026 -656.937257949860 -0.000000000027 -656.937257950 8 6.535030656905e+02 -3.466772891519e+03 1.188064309068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761436 -18.757552 -9.990314 -9.945718 -9.937257 -9.904223 -9.898137 -9.897829 -9.896788 -9.894723 -9.894007 -9.893592 -9.888356 -9.884060 -9.883075 -0.958151 -0.903795 -0.767869 -0.718486 -0.690251 -0.675092 -0.663917 -0.653321 -0.595166 -0.557576 -0.546819 -0.535801 -0.525105 -0.504148 -0.454843 -0.452875 -0.439916 -0.421542 -0.404531 -0.402440 -0.400745 -0.387253 -0.368185 -0.362068 -0.354579 -0.348145 -0.342612 -0.334494 -0.330984 -0.321692 -0.314009 -0.310097 -0.301796 -0.299652 -0.285904 -0.282481 -0.265844 -0.263257 -0.216624 -0.214591 -0.211688 -0.201436 -0.028985 -0.026714 0.059109 0.077048 0.084948 0.087662 0.097440 0.102594 0.104619 0.111511 0.123957 0.129605 0.136520 0.138745 0.145887 0.149176 0.154146 0.163231 0.167550 0.170654 0.174259 0.180916 0.183742 0.184631 0.184890 0.190235 0.195688 0.198998 0.199720 0.208630 0.218163 0.233858 0.244413 0.254357 0.259452 0.270198 0.273920 0.279987 0.284604 0.290052 0.295767 0.296897 0.302571 0.313740 0.324819 0.332806 0.335662 0.337989 0.354621 0.357466 0.360998 0.368935 0.378162 0.382708 0.395946 0.400727 0.411009 0.413494 0.423160 0.439260 0.442115 0.452984 0.459818 0.481290 0.486580 0.497247 0.506797 0.509814 0.556050 0.570107 0.604105 0.620415 0.634166 0.654675 0.662949 0.670835 0.744931 0.753050 0.773610 0.780836 0.826002 0.854222 0.858606 0.893916 0.910466 0.918581 0.923108 0.927845 0.935184 0.955584 0.966490 0.983136 1.007252 1.027261 1.045665 1.062566 1.074524 1.077111 1.083310 1.087180 1.095185 1.097119 1.124927 1.131549 1.150672 1.163178 1.191555 1.232886 1.248306 1.255313 1.278677 1.325583 1.337724 1.344784 1.430987 1.503756 1.694206 1.840094 22.331288 22.457027 22.508450 22.536176 22.557200 22.562604 22.621380 22.625841 22.642770 22.674513 22.685308 22.698179 22.786272 41.527769 41.581775 29.116913 29.117562 15.961203 15.960216 15.959764 15.955726 15.956064 15.955970 15.956392 15.955016 15.954990 15.956219 15.956755 15.956623 15.956680 2.375248 2.613825 1.475082 1.472690 1.514617 1.541290 1.602209 1.586310 1.607278 1.482460 1.505377 1.430886 1.521599 1.423416 1.078444 1.489865 1.214336 1.080505 1.214964 1.167352 1.096603 1.269893 1.194177 1.181919 1.385407 1.336629 1.148665 1.179654 1.204258 1.302590 1.236365 1.136399 1.184471 1.186939 1.483331 1.386982 1.971092 2.035043 1.145586 2.189125 1.591215 1.831345 1.364142 1.431213 1.721782 2.002739 1.310910 1.314980 1.255674 1.528391 1.217474 1.186524 1.107016 1.256543 1.105673 1.267510 1.198077 1.356363 1.253387 1.230302 1.263186 1.154212 1.170528 1.255452 1.334407 1.036273 1.097874 1.340403 1.370082 1.345360 1.458491 1.161211 1.456499 1.749534 1.328828 1.168447 1.340738 1.269070 1.280079 1.335134 1.483502 1.411022 1.377887 1.369015 1.377583 1.380577 1.514054 1.650917 1.522158 1.568332 1.634703 1.836470 1.673271 2.275689 1.653023 1.962768 1.704229 1.911403 2.123307 1.883708 2.067545 2.191465 2.146763 1.778662 2.209619 2.195258 1.971847 2.021839 1.968324 1.742824 2.103582 2.196735 1.979231 1.979169 3.055022 2.051610 2.213174 1.754762 2.632692 2.498361 2.405374 2.617040 2.757053 2.948013 2.893102 2.880668 2.894887 2.827568 2.958658 2.935471 2.934654 2.910165 2.954650 2.943557 2.744750 2.974955 3.052832 2.797551 2.626231 2.613874 2.590835 2.606667 2.660945 2.668870 2.615420 2.750713 2.744134 2.581761 2.769285 2.723972 2.888236 2.792480 2.640057 2.788432 2.864286 2.986945 2.825877 2.926773 5.211360 5.239829 57.408037 57.399086 57.405142 57.412195 57.408880 57.406435 57.381893 57.388998 57.394985 57.392197 57.395991 57.380626 57.381528 105.846022 105.846364 6.535030656905D+02 PT2174.500S 2017-05-30T09:25:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.245869 -0.256153 -0.513162 0.037537 -0.552466 0.518201 -0.430514 -0.428823 -0.218641 -0.213644 -0.234442 -0.236450 -0.695532 -0.695531 -0.249620 0.233723 0.237700 0.198334 0.243047 0.216396 0.247992 0.237868 0.195619 0.195673 0.224165 0.176983 0.228285 0.227144 0.205784 0.226641 0.229431 0.206681 0.222855 0.230115 0.230672 0.00000 -9.90422 -9.89814 -9.89783 -9.89679 -9.89472 -9.89401 -9.89359 -9.88836 -9.88406 -9.88308 -0.95815 -0.90380 -0.76787 -0.71849 -0.69025 -0.67509 -0.66392 -0.65332 -0.59517 -0.55758 -0.54682 -0.53580 -0.52511 -0.50415 -0.45484 -0.45287 -0.43992 -0.42154 -0.40453 -0.40244 -0.40074 -0.38725 -0.36819 -0.36207 -0.35458 -0.34815 -0.34261 -0.33449 -0.33098 -0.32169 -0.31401 -0.31010 -0.30180 -0.29965 -0.28590 -0.28248 -0.26584 -0.26326 -0.21662 -0.21459 -0.21169 -0.20144 -0.02898 -0.02671 0.05911 0.07705 0.08495 0.08766 0.09744 0.10259 0.10462 0.11151 0.12396 0.12960 0.13652 0.13875 0.14589 0.14918 0.15415 0.16323 0.16755 0.17065 0.17426 0.18092 0.18374 0.18463 0.18489 0.19023 0.19569 0.19900 0.19972 0.20863 0.21816 0.23386 0.24441 0.25436 0.25945 0.27020 0.27392 0.27999 0.28460 0.29005 0.29577 0.29690 0.30257 0.31374 0.32482 0.33281 0.33566 0.33799 0.35462 0.35747 0.36100 0.36893 0.37816 0.38271 0.39595 0.40073 0.41101 0.41349 0.42316 0.43926 0.44212 0.45298 0.45982 0.48129 0.48658 0.49725 0.50680 0.50981 0.55605 0.57011 0.60411 0.62041 0.63417 0.65467 0.66295 0.67083 0.74493 0.75305 0.77361 0.78084 0.82600 0.85422 0.85861 0.89392 0.91047 0.91858 0.92311 0.92785 0.93518 0.95558 0.96649 0.98314 1.00725 1.02726 1.04566 1.06257 1.07452 1.07711 1.08331 1.08718 1.09518 1.09712 1.12493 1.13155 1.15067 1.16318 1.19155 1.23289 1.24831 1.25531 1.27868 1.32558 1.33772 1.34478 1.43099 1.50376 1.69421 1.84009 22.33129 22.45703 22.50845 22.53618 22.55720 22.56260 22.62138 22.62584 22.64277 22.67451 22.68531 22.69818 22.78627 41.52777 41.58178 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85935 0.94369 0.92303 1.32527 0.95467 1.12577 0.47540 0.16508 0.37583 1.13238 0.85934 0.94372 0.92047 1.01680 1.11204 1.28884 0.23111 0.33540 0.43621 1.17430 0.81411 0.72801 0.63426 0.85177 0.92596 0.88510 0.05689 0.24254 0.14467 1.17459 0.81398 0.75905 0.53388 0.91992 0.70568 0.84067 0.07489 -0.00051 0.11874 1.17423 0.81418 0.71951 0.70451 0.85938 0.94941 0.87487 0.06666 0.26014 0.13021 1.17444 0.81396 0.75761 0.40134 0.90581 0.90828 0.75458 -0.15832 -0.23301 0.17626 1.17440 0.81404 0.75172 0.55263 0.91820 0.92206 0.76999 0.09190 0.16709 0.24782 1.17440 0.81405 0.75159 0.55069 0.91563 0.92045 0.77388 0.07448 0.18339 0.25665 1.17443 0.81426 0.74725 0.58999 0.94548 0.75022 0.88096 0.16951 0.02445 0.12367 1.17443 0.81422 0.74738 0.59371 0.69261 0.93476 0.94962 0.05018 0.09317 0.15107 1.17442 0.81415 0.75545 0.51945 0.91500 0.92539 0.76158 0.01481 0.10413 0.24503 1.17442 0.81415 0.75539 0.51884 0.91726 0.92330 0.76139 0.03759 0.09056 0.23595 1.17423 0.81436 0.72740 0.67738 0.92355 0.89404 0.89695 0.22393 0.16945 0.17185 1.17423 0.81435 0.72696 0.67976 0.91916 0.87482 0.92223 0.20597 0.14467 0.22068 1.17442 0.81418 0.75415 0.53233 0.93118 0.90378 0.76861 0.14443 -0.01776 0.24090 0.51289 0.27270 0.51095 0.25881 0.51658 0.30503 0.51037 0.25190 0.51059 0.26585 0.51610 0.24874 0.51651 0.25246 0.51631 0.29014 0.51519 0.29915 0.51321 0.26191 0.51559 0.30739 0.51656 0.26222 0.51661 0.26278 0.50827 0.28820 0.50894 0.26574 0.50866 0.26098 0.50837 0.28859 0.50923 0.26649 0.50862 0.25991 0.51627 0.25892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.280510 -0.276308 -0.457623 0.059108 -0.553107 0.499058 -0.409845 -0.415219 -0.220221 -0.201154 -0.229405 -0.228843 -0.673150 -0.682834 -0.246213 0.214407 0.230231 0.178397 0.237730 0.223567 0.235155 0.231035 0.193541 0.185661 0.224880 0.177014 0.221225 0.220608 0.203533 0.225324 0.230357 0.203036 0.224279 0.231476 0.224811 0.00000 6.83082970e-01 -5.07714585e-01 -6.79572006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7362 -1.2905 -1.7273 2.7683 -81.5740 -83.5603 -94.2309 -0.8149 -2.0476 0.3791 4.8811 2.8948 -7.7758 -0.8149 -2.0476 0.3791 -7.6506 -7.0150 -5.7504 -6.7691 5.0849 -14.6209 10.9731 -0.3996 -3.6635 10.4434 -4649.5041 -1573.1484 -270.9582 186.5613 18.2020 104.2383 -6.3902 -27.0437 -1.6380 -1033.7838 -947.8344 -322.5372 -12.5592 -7.1719 57.0216 0 -656.9372579 5.586E-9 2.632E-5 3.6289594,2.1521837,-5.7811431,-0.6058719,-1.5223689,0.2818414 C01 [X(C13H20O2)] 0.683083 -0.5077146 -0.679572 @ 0.000005188 -0.000006029 0.000058854 -0.000067821 -0.000040785 -0.000044568 0.000036712 -0.000034432 0.000009030 0.000005470 0.000112007 -0.000029307 0.000025058 0.000013866 -0.000016185 -0.000082659 -0.000014207 -0.000006726 0.000054561 0.000001467 0.000009193 0.000061291 0.000009072 0.000019055 0.000012306 -0.000070286 -0.000074498 0.000082820 -0.000010817 -0.000021481 -0.000014408 0.000009931 -0.000000989 -0.000022778 0.000006756 0.000000335 -0.000025412 0.000014048 -0.000030831 0.000019384 -0.000040984 0.000001266 0.000005360 -0.000001193 0.000005254 -0.000010916 0.000016694 -0.000003332 -0.000025529 0.000002018 -0.000005757 -0.000004107 -0.000000509 0.000021747 -0.000003362 -0.000002544 0.000008082 -0.000001129 0.000006036 0.000004811 -0.000009106 -0.000002541 -0.000004865 -0.000012699 0.000006830 -0.000004985 0.000012840 0.000002939 0.000041189 -0.000010898 -0.000007205 0.000027764 -0.000012436 0.000004263 0.000004691 -0.000015545 0.000016500 0.000010839 -0.000000820 -0.000000765 0.000001481 -0.000002095 0.000007168 0.000004186 0.000002631 0.000000884 0.000002206 -0.000000557 -0.000004396 0.000017284 0.000006148 -0.000010212 0.000007830 -0.000005821 0.000000841 -0.000010846 -0.000004068 0.000003264 0.000000294 0.000000473 0.000008109 -0.000005365 0.000001926 0.000004210 0.000004341 188.13789999999995 AuxInfo=1/0/N:13,14,9,10,15,11,12,7,8,5,3,6,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OOCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s6;s6;s1;s2;s7;s8;s9;s10;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000064820 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,9,10,15,11,12,7,8,5,3,6,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OOCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s6;s6;s1;s2;s7;s8;s9;s10;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31010.inp" -scrdir="/scratch/" chk=000064820-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 000064820 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000038 0.100602 0.029272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.2682314148 190 440 190 57 57 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,14,9,10,15,11,12,7,8,5,3,6,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OOCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s6;s6;s1;s2;s7;s8;s9;s10;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360227 0.000000 2.499464 2.402746 0.000000 1.480700 1.436456 1.534426 0.000000 3.036674 2.923664 1.552530 2.573366 0.000000 4.423484 4.330180 2.542024 3.916155 1.520271 0.000000 5.531304 4.895626 3.370054 4.749565 2.556687 1.419743 0.000000 4.964667 5.431557 3.404054 4.754323 2.559148 1.419601 2.436228 0.000000 1.471732 3.649874 3.266668 2.471987 4.044713 5.200741 6.400846 5.431034 0.000000 2.891463 1.479223 3.766098 2.444486 4.335739 5.785332 6.358602 6.837896 4.006236 0.000000 6.809398 6.292017 4.606457 6.062222 3.859782 2.466114 1.413231 2.819263 7.549815 7.758914 0.000000 6.356783 6.718961 4.631832 6.066328 3.861829 2.466476 2.819707 1.413557 6.745202 8.157771 2.443044 0.000000 2.419164 4.715677 4.587070 3.778250 5.029370 6.175090 7.475049 6.235615 1.529139 4.829546 8.600865 7.545810 0.000000 4.257488 2.419870 4.806390 3.741418 5.092680 6.453945 6.787745 7.651107 5.483698 1.527361 8.177042 8.909034 6.207876 0.000000 7.166691 7.090316 5.131261 6.629733 4.375592 2.855722 2.450835 2.450634 7.703546 8.565830 1.414594 1.414358 8.636884 9.145384 0.000000 2.756174 3.356482 1.107568 2.160038 2.190517 2.768248 3.749468 3.179752 3.013005 4.586807 4.772947 4.338830 4.350238 5.771322 5.021622 0.000000 3.437374 2.663504 1.106725 2.157171 2.192526 2.798384 3.157436 3.831922 4.177462 4.019076 4.338772 4.853406 5.581178 4.878046 5.067248 1.779821 0.000000 2.109056 2.108340 2.200662 1.121072 3.548183 4.738252 5.485881 5.505950 2.529409 2.670448 6.728163 6.744925 3.959561 4.059139 7.283615 2.505674 2.500102 0.000000 3.383518 2.561997 2.166265 2.794636 1.104405 2.174043 2.723216 3.418254 4.637201 3.928770 4.113667 4.605022 5.571607 4.385182 4.887396 3.086391 2.512457 3.818528 0.000000 2.644780 3.240158 2.168195 2.769063 1.105512 2.175131 3.428384 2.713654 3.594711 4.464305 4.612863 4.108503 4.301942 5.318156 4.889242 2.535674 3.088902 3.802012 1.777770 0.000000 5.578872 4.479201 3.430816 4.622489 2.755180 2.176891 1.097532 3.431316 6.601293 5.883337 2.177969 3.917211 7.734675 6.119242 3.443532 4.068990 3.004790 5.336092 2.520586 3.750966 0.000000 4.532341 5.470910 3.491459 4.632462 2.760099 2.177333 3.431760 1.097703 4.811859 6.774292 3.916927 2.177793 5.438011 7.723848 3.443132 3.088122 4.175576 5.374201 3.736226 2.501019 4.338958 0.000000 2.130115 4.147745 3.048155 2.788090 3.843383 4.732078 5.968658 4.750429 1.111812 4.792355 6.984300 5.974093 2.183987 6.247536 6.991350 2.441901 3.954547 2.851642 4.652436 3.446942 6.322110 4.089641 0.000000 2.124624 3.806924 3.684032 2.682819 4.748446 5.915557 6.998001 6.245163 1.113629 3.915756 8.158355 7.521043 2.190541 5.441260 8.393018 3.450691 4.387835 2.264108 5.262292 4.484468 7.099467 5.715127 1.798124 0.000000 2.542869 2.115838 4.129590 2.710662 4.569957 6.082738 6.845751 6.986144 3.579286 1.106176 8.247413 8.365002 4.090090 2.193687 8.927092 4.820959 4.630981 3.020311 4.271127 4.425051 6.497296 6.759088 4.516238 3.588804 0.000000 3.288449 2.121394 4.059109 2.687005 4.952843 6.338117 6.879941 7.355673 4.081728 1.113333 8.241191 8.643750 5.027103 2.192383 9.040050 4.743105 4.171823 2.426121 4.682723 5.161115 6.406533 7.288429 4.854016 3.688426 1.801342 0.000000 7.685517 6.910145 5.407338 6.819909 4.733514 3.455479 2.177973 3.915534 8.483265 8.345725 1.096296 3.437988 9.585495 8.619875 2.179784 5.656776 4.971350 7.439877 4.817088 5.562916 2.505139 5.013184 7.953721 9.030472 8.927975 8.804571 0.000000 6.961655 7.591567 5.445802 6.826398 4.736413 3.455908 3.916030 2.178494 7.176568 8.996901 3.438115 1.096351 7.846873 9.826025 2.179680 4.996292 5.755982 7.466881 5.551984 4.808245 5.013522 2.504918 6.322437 7.985767 9.120432 9.466398 4.346329 0.000000 3.392265 5.677673 5.349042 4.626764 5.898476 6.924295 8.244805 6.831466 2.178170 5.764914 9.291251 8.060101 1.105413 7.186234 9.214511 4.929215 6.304967 4.627688 6.536352 5.193528 8.574736 5.965802 2.524307 2.540243 5.050778 5.821360 10.296730 8.247291 0.000000 2.674324 4.695976 5.106505 4.034430 5.528948 6.816406 8.056392 7.033614 2.177140 4.484936 9.266445 8.390240 1.103699 5.772168 9.418973 5.066546 6.050767 4.193476 5.883244 4.820776 8.193283 6.297222 3.102509 2.535325 3.585468 4.696224 10.210984 8.760087 1.794401 0.000000 2.665996 4.958514 4.658719 4.092020 4.763207 5.811665 7.171132 5.745785 2.175442 5.248574 8.244565 7.036711 1.103605 6.516756 8.191577 4.436914 5.733687 4.526909 5.329931 3.864542 7.517519 4.871523 2.533964 3.106528 4.494499 5.640839 9.264118 7.279102 1.793505 1.787345 0.000000 4.948878 3.393652 5.791711 4.594011 6.136959 7.529991 7.892373 8.694867 6.047083 2.174485 9.282403 9.975879 6.624884 1.105484 10.242921 6.699951 5.886712 4.767909 5.459468 6.282206 7.220578 8.709551 6.916469 5.892628 2.546646 2.541673 9.719016 10.872746 7.553875 6.030628 7.013408 0.000000 4.849140 2.671088 4.865205 4.016580 5.221647 6.439799 6.557017 7.730783 6.063731 2.179072 7.895220 8.897058 6.970692 1.103776 8.974206 5.873422 4.685494 4.243512 4.459399 5.660226 5.766532 7.945606 6.708507 5.962669 3.109495 2.540548 8.218286 9.872597 7.924466 6.640102 7.296555 1.793817 0.000000 4.382409 2.671217 4.929950 4.035393 4.871101 6.199957 6.532283 7.391256 5.739388 2.173207 7.912745 8.637756 6.331086 1.103664 8.871629 5.941242 5.102821 4.607695 4.038360 5.010250 5.878001 7.473884 6.471087 5.900044 2.534418 3.107026 8.361011 9.552548 7.378469 5.908620 6.457148 1.792299 1.788962 0.000000 8.240212 8.167414 6.188363 7.699197 5.471543 3.951689 3.445140 3.445008 8.722594 9.644930 2.183065 2.182768 9.639983 10.202085 1.095971 6.024818 6.072095 8.315261 5.963837 5.965826 4.349787 4.349325 7.961796 9.402002 10.020587 10.100160 2.514581 2.514338 10.170356 10.453250 9.177427 11.302826 9.993160 9.923894 0.000000 C13H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,14,9,10,15,11,12,7,8,5,3,6,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,12.3/rA:35OOCCCC3C3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s5;s6;s6;s1;s2;s7;s8;s9;s10;s11s12;s3;s3;s4;s5;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8491265 0.2647829 0.2107824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7639 LenP2D= 24612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.637068859240 -656.730853538851 -0.093784679611 -656.923076332714 -0.192222793864 -656.931626014249 -0.008549681535 -656.937085411319 -0.005459397070 -656.937226164911 -0.000140753592 -656.937239283701 -0.000013118791 -656.937243717265 -0.000004433563 -656.937244712500 -0.000000995235 -656.937244842209 -0.000000129708 -656.937244859022 -0.000000016814 -656.937244906329 -0.000000047307 -656.937244909531 -0.000000003202 -656.937244909598 -0.000000000068 -656.937244909609 -0.000000000010 -656.937244910 15 6.535030059155e+02 -3.466772808434e+03 1.188064326194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123656. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 2.35D+02 7.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 5.86D+01 1.98D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 2.41D-01 6.38D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 2.83D-05 7.44D-04. 49 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 1.18D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 7.59D-13 6.82D-08. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 3.28D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.347 -2.078 157.231 -6.564 -5.135 97.431 281.953 -3.000 275.625 -16.181 -15.452 159.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774.900S 2017-05-30T09:33:10.000+02:00 -18.76143 -18.75755 -9.99031 -9.94572 -9.93726 -9.90423 -9.89814 -9.89783 -9.89679 -9.89472 -9.89401 -9.89359 -9.88836 -9.88406 -9.88307 -0.95815 -0.90379 -0.76787 -0.71848 -0.69025 -0.67509 -0.66391 -0.65332 -0.59517 -0.55758 -0.54682 -0.53580 -0.52511 -0.50415 -0.45485 -0.45287 -0.43992 -0.42154 -0.40453 -0.40244 -0.40074 -0.38725 -0.36818 -0.36206 -0.35458 -0.34814 -0.34261 -0.33449 -0.33098 -0.32169 -0.31401 -0.31010 -0.30180 -0.29965 -0.28590 -0.28248 -0.26584 -0.26326 -0.21662 -0.21459 -0.21168 -0.20143 -0.02898 -0.02671 0.05912 0.07705 0.08494 0.08767 0.09744 0.10260 0.10462 0.11151 0.12396 0.12960 0.13652 0.13874 0.14589 0.14917 0.15414 0.16324 0.16755 0.17066 0.17426 0.18092 0.18375 0.18463 0.18489 0.19024 0.19569 0.19900 0.19972 0.20864 0.21817 0.23386 0.24441 0.25438 0.25949 0.27019 0.27392 0.27999 0.28459 0.29005 0.29577 0.29689 0.30256 0.31373 0.32482 0.33280 0.33566 0.33799 0.35462 0.35747 0.36099 0.36896 0.37817 0.38271 0.39594 0.40071 0.41102 0.41345 0.42315 0.43926 0.44212 0.45298 0.45982 0.48128 0.48656 0.49724 0.50680 0.50982 0.55609 0.57010 0.60407 0.62041 0.63416 0.65468 0.66294 0.67085 0.74493 0.75305 0.77361 0.78083 0.82600 0.85422 0.85860 0.89391 0.91047 0.91859 0.92311 0.92784 0.93519 0.95558 0.96650 0.98313 1.00725 1.02726 1.04569 1.06256 1.07452 1.07711 1.08331 1.08718 1.09519 1.09712 1.12493 1.13155 1.15068 1.16318 1.19156 1.23289 1.24831 1.25532 1.27868 1.32559 1.33774 1.34478 1.43099 1.50376 1.69421 1.84010 22.33128 22.45703 22.50845 22.53618 22.55720 22.56260 22.62138 22.62584 22.64277 22.67452 22.68530 22.69818 22.78627 41.52777 41.58178 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.280575 -0.276306 -0.457570 0.059127 -0.553081 0.498892 -0.409807 -0.415139 -0.220121 -0.201143 -0.229403 -0.228832 -0.673187 -0.682861 -0.246203 0.214381 0.230232 0.178404 0.237714 0.223576 0.235145 0.231035 0.193559 0.185633 0.224851 0.176999 0.221228 0.220606 0.203534 0.225338 0.230353 0.203043 0.224292 0.231477 0.224810 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 O O C C C C C C C C C C C C C -0.280575 -0.276306 -0.012957 0.237531 -0.091790 0.498892 -0.174662 -0.184104 0.159071 0.200707 -0.008175 -0.008226 -0.013962 -0.024049 -0.021394 0.00000 7.16599611e-01 4.52156971e-01 6.84412640e-01 1.84347039e+02 -2.07759960e+00 1.57230934e+02 -6.56435638e+00 -5.13500887e+00 9.74305230e+01 -13.0306 -0.0003 0.0006 0.0007 3.5209 6.5544 22.2488 26.1113 33.1317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5949 25.9846 33.0264 42.4848 49.8304 66.3524 75.1132 109.5900 159.6402 204.1780 207.8608 241.8089 247.2720 272.5106 311.1848 328.0030 347.5843 404.0943 452.6372 495.5173 516.4626 555.0205 617.9017 654.6476 706.2758 752.9870 764.6655 807.3361 812.5429 816.1095 832.3636 854.4748 863.7420 905.7309 918.7456 939.8126 975.0981 989.6149 991.1871 1012.3122 1026.3721 1033.5263 1042.5961 1060.8515 1086.2939 1100.9812 1116.7369 1123.5253 1137.0876 1138.6845 1169.5711 1172.6352 1185.2440 1218.6446 1243.9043 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