Gaussian 09 GINC-KIMIK2032 CBGUSER 000241595 EM64L-G09RevD.01 15-Jan-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,11,8,9,6,10,5,7,4,3,12,1,2/CRV:7.3,10.3,12.3,14.1/rA:34OO1CC3CCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s8;s4s9;s7;s1s2s3;s11;s13;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23485.inp" -scrdir="/scratch/" chk=000241595.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 000241595 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 14 14 14 12 34 12 4 7 12 15 5 10 6 16 17 8 18 19 11 20 21 9 22 23 10 24 25 26 13 27 28 14 29 30 31 32 33 1.3788 0.9932 1.208 1.5169 1.5423 1.5157 1.1268 1.5037 1.3413 1.5353 1.1126 1.1101 1.5337 1.1075 1.1053 1.533 1.1086 1.1091 1.5363 1.107 1.105 1.4994 1.1085 1.1114 1.0893 1.5351 1.109 1.1079 1.5267 1.1077 1.1081 1.096 1.0961 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 12 4 4 4 7 7 12 3 3 5 4 4 4 6 6 16 5 5 5 8 8 18 3 3 3 11 11 20 6 6 6 9 9 22 8 8 8 10 10 24 4 4 9 7 7 7 13 13 27 1 1 2 11 11 11 14 14 29 13 13 13 31 31 32 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 7 12 15 12 15 15 5 10 10 6 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 26 26 13 27 28 27 28 28 2 3 3 14 29 30 29 30 30 31 32 33 32 33 33 112.9887 113.1856 109.1053 109.3831 108.9474 108.0098 108.0839 116.9289 120.1682 122.894 112.168 110.5264 108.7926 109.6085 109.847 105.6901 110.8113 109.6416 109.9239 109.803 110.3715 106.1828 112.2081 109.4962 109.7561 109.9153 109.7126 105.5359 110.7169 109.6969 110.3172 109.6921 110.0805 106.237 112.9901 109.711 109.7516 109.8745 108.4092 105.8484 123.5437 121.9333 114.5124 112.5933 109.928 109.0975 109.8232 109.571 105.585 119.3695 109.3578 131.2697 111.6311 109.9283 109.8689 109.7442 109.6877 105.8152 111.6849 111.6375 111.1711 107.3678 107.3632 107.3807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 34 34 7 7 12 12 15 15 4 4 4 12 12 12 15 15 15 4 4 7 7 15 15 3 3 3 10 10 10 3 3 5 5 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 24 24 25 25 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 3 5 10 5 10 5 10 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 6 16 17 6 16 17 9 26 9 26 8 18 19 8 18 19 8 18 19 9 22 23 9 22 23 9 22 23 13 27 28 13 27 28 13 27 28 10 24 25 10 24 25 10 24 25 4 26 4 26 4 26 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 1.2473 -179.3117 -57.2527 121.6952 64.2257 -116.8264 -177.733 1.215 -64.7724 172.8942 57.4862 173.6604 51.327 -64.0809 56.4853 -65.848 178.744 114.3339 -66.3142 -121.6487 57.7032 -4.5207 174.8312 -162.9165 -40.2673 75.3548 18.1667 140.8159 -103.562 179.2932 0.5379 -1.8239 179.4208 -46.5071 74.8574 -168.7752 -169.6744 -48.3099 68.0575 74.6167 -164.0188 -47.6514 59.6835 -61.5175 -178.2123 -61.5858 177.2131 60.5183 -178.3098 60.4892 -56.2056 -74.6478 48.1425 163.48 47.4473 170.2375 -74.4249 163.0688 -74.141 41.1966 -42.6799 -165.6555 78.4404 78.524 -44.4516 -160.3558 -164.9225 72.1019 -43.8022 14.3884 -166.7726 137.2731 -43.8879 -107.4896 71.3494 -179.8581 -57.83 58.2269 57.2929 179.321 -64.6221 -58.2545 63.7736 179.8305 60.2034 -60.0171 -179.902 -61.9306 177.8489 57.964 -177.7771 62.0024 -57.8825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 204 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= 7750 NPrTT= 38580 LenC2= 7266 LenP2D= 24193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.35D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00311 0.00327 0.00389 0.00420 0.00525 0.00593 0.00752 0.01193 0.01297 0.01702 0.01957 0.02955 0.03038 0.03358 0.03541 0.03598 0.04091 0.04141 0.04222 0.04642 0.04745 0.04817 0.04885 0.04905 0.05243 0.05367 0.05486 0.05576 0.05732 0.05996 0.06421 0.07399 0.07953 0.08014 0.08318 0.08475 0.08666 0.09388 0.09417 0.09484 0.11682 0.12165 0.12194 0.12369 0.12437 0.15597 0.15999 0.16002 0.16013 0.16065 0.17286 0.18330 0.18624 0.19172 0.21794 0.22256 0.22521 0.23231 0.24014 0.25541 0.25771 0.27928 0.28012 0.28191 0.28452 0.29002 0.29434 0.29798 0.30586 0.30987 0.31330 0.31801 0.32327 0.32447 0.32553 0.32708 0.32740 0.32755 0.32770 0.32806 0.32855 0.32872 0.32906 0.32947 0.33108 0.33131 0.33706 0.34120 0.34248 0.34306 0.34953 0.48954 0.49679 0.55034 0.91182 RFO step: Lambda=-1.38906186D-07. 1 2 3 0.00183752 0.00000235 0.00000000 0.00000168 0.00000004 0.00000004 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 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 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.65423 1.88337 2.36793 2.90902 2.94610 2.88067 2.08501 2.88070 2.57507 2.92225 2.09269 2.09960 2.91970 2.09479 2.09126 2.92215 2.09544 2.08983 2.92458 2.09490 2.09117 2.86980 2.09540 2.10052 2.07935 2.92306 2.09559 2.09658 2.91772 2.09660 2.09355 2.09108 2.09094 2.08920 1.90115 1.97716 1.89604 1.89285 1.91203 1.91748 1.86478 2.05751 2.09683 2.12878 1.95715 1.91198 1.90926 1.92568 1.91079 1.84563 1.93504 1.90857 1.91724 1.90472 1.92960 1.86729 1.98491 1.89279 1.89695 1.90552 1.92302 1.85604 1.92863 1.90294 1.93283 1.90982 1.92103 1.86741 1.96162 1.92417 1.91776 1.91213 1.90169 1.84258 2.16780 2.07838 2.03697 1.99684 1.91546 1.88977 1.90082 1.89792 1.85792 2.11827 1.94794 2.21687 1.96314 1.90633 1.91455 1.91317 1.90412 1.85966 1.93694 1.93596 1.94715 1.87804 1.88170 1.88129 0.02429 -3.10321 -0.90452 2.24840 1.22439 -1.90588 -3.03809 0.11483 -1.05386 3.10593 1.09509 3.10938 0.98598 -1.02486 1.06594 -1.05746 -3.06830 1.81673 -1.30978 -2.29834 0.85833 -0.22205 2.93462 -2.85206 -0.70784 1.30777 0.27798 2.42221 -1.84537 -3.12382 0.02746 0.02958 -3.10233 -0.81842 1.28255 -2.95631 -2.95488 -0.85392 1.19041 1.30405 -2.87817 -0.83384 1.07212 -1.02755 -3.07774 -1.03114 -3.13081 1.10219 -3.08037 1.10314 -0.94705 -1.11345 1.02903 3.05035 1.00287 -3.13784 -1.11653 3.03511 -1.10560 0.91572 -0.74921 -2.88791 1.37152 1.34633 -0.79236 -2.81612 -2.88945 1.25504 -0.76872 0.21397 -2.93710 2.35945 -0.79162 -1.91591 1.21621 -3.03776 -0.90943 1.12283 1.09505 -3.05982 -1.02755 -0.92285 1.20547 -3.04544 1.05200 -1.03473 -3.13236 -1.07243 3.12402 1.02638 -3.10266 1.09379 -1.00384 0.00011 0.00005 0.00007 -0.00002 -0.00002 0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 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2.88083 2.08503 2.88079 2.57510 2.92223 2.09263 2.09965 2.91970 2.09477 2.09124 2.92216 2.09546 2.08979 2.92457 2.09487 2.09117 2.86981 2.09536 2.10052 2.07938 2.92301 2.09561 2.09651 2.91771 2.09665 2.09355 2.09109 2.09095 2.08918 1.90093 1.97719 1.89584 1.89276 1.91204 1.91784 1.86464 2.05759 2.09683 2.12871 1.95703 1.91207 1.90922 1.92577 1.91071 1.84568 1.93495 1.90858 1.91720 1.90470 1.92960 1.86745 1.98481 1.89272 1.89685 1.90548 1.92322 1.85616 1.92861 1.90290 1.93284 1.90980 1.92101 1.86750 1.96160 1.92426 1.91780 1.91211 1.90150 1.84267 2.16785 2.07816 2.03714 1.99664 1.91535 1.88993 1.90081 1.89789 1.85815 2.11803 1.94812 2.21694 1.96313 1.90631 1.91458 1.91315 1.90418 1.85963 1.93696 1.93588 1.94708 1.87805 1.88175 1.88136 0.02438 -3.10307 -0.90272 2.24948 1.22607 -1.90492 -3.03672 0.11548 -1.05559 3.10436 1.09347 3.10788 0.98464 -1.02625 1.06438 -1.05885 -3.06975 1.81463 -1.31184 -2.30055 0.85617 -0.22388 2.93283 -2.85226 -0.70794 1.30777 0.27851 2.42284 -1.84463 -3.12326 0.02782 0.02938 -3.10272 -0.81895 1.28194 -2.95675 -2.95552 -0.85463 1.18987 1.30334 -2.87895 -0.83446 1.07237 -1.02724 -3.07753 -1.03083 -3.13044 1.10246 -3.08024 1.10334 -0.94695 -1.11441 1.02782 3.04944 1.00171 -3.13924 -1.11762 3.03420 -1.10674 0.91487 -0.74909 -2.88781 1.37142 1.34638 -0.79234 -2.81629 -2.88931 1.25516 -0.76879 0.21382 -2.93706 2.35938 -0.79150 -1.91597 1.21633 -3.03963 -0.91135 1.12087 1.09346 -3.06145 -1.02922 -0.92468 1.20360 -3.04736 1.05184 -1.03488 -3.13250 -1.07255 3.12392 1.02630 -3.10276 1.09371 -1.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.007806 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.357532e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 13 14 14 14 12 34 12 4 7 12 15 5 10 6 16 17 8 18 19 11 20 21 9 22 23 10 24 25 26 13 27 28 14 29 30 31 32 33 1.4046 0.9966 1.2531 1.5394 1.559 1.5244 1.1033 1.5244 1.3627 1.5464 1.1074 1.1111 1.545 1.1085 1.1066 1.5463 1.1089 1.1059 1.5476 1.1086 1.1066 1.5186 1.1088 1.1115 1.1003 1.5468 1.1089 1.1095 1.544 1.1095 1.1079 1.1065 1.1065 1.1056 -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 A63 A64 12 4 4 4 7 7 12 3 3 5 4 4 4 6 6 16 5 5 5 8 8 18 3 3 3 11 11 20 6 6 6 9 9 22 8 8 8 10 10 24 4 4 9 7 7 7 13 13 27 1 1 2 11 11 11 14 14 29 13 13 13 31 31 32 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 7 12 15 12 15 15 5 10 10 6 16 17 16 17 17 8 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 26 26 13 27 28 27 28 28 2 3 3 14 29 30 29 30 30 31 32 33 32 33 33 108.9281 113.2832 108.6351 108.4521 109.551 109.8633 106.8439 117.8869 120.1397 121.9701 112.1362 109.5483 109.3923 110.3333 109.4801 105.7467 110.8697 109.3531 109.85 109.1322 110.5578 106.9881 113.7267 108.449 108.6873 109.178 110.1812 106.343 110.5023 109.0303 110.7431 109.4248 110.0666 106.9946 112.3924 110.2468 109.8797 109.5569 108.9587 105.5719 124.206 119.0822 116.7097 114.4108 109.7475 108.2759 108.9091 108.7426 106.4512 121.3682 111.609 127.0171 112.4795 109.2246 109.6958 109.6166 109.0981 106.5508 110.9785 110.9222 111.5636 107.6035 107.8136 107.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 34 34 7 7 12 12 15 15 4 4 4 12 12 12 15 15 15 4 4 7 7 15 15 3 3 3 10 10 10 3 3 5 5 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 24 24 25 25 7 7 7 27 27 27 28 28 28 11 11 11 29 29 29 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 3 5 10 5 10 5 10 11 20 21 11 20 21 11 20 21 1 2 1 2 1 2 6 16 17 6 16 17 9 26 9 26 8 18 19 8 18 19 8 18 19 9 22 23 9 22 23 9 22 23 13 27 28 13 27 28 13 27 28 10 24 25 10 24 25 10 24 25 4 26 4 26 4 26 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 1.3915 -177.8007 -51.8252 128.8239 70.1521 -109.1988 -174.0696 6.5795 -60.3815 177.9567 62.7442 178.1541 56.4923 -58.7202 61.0737 -60.588 -175.8005 104.0912 -75.0449 -131.6854 49.1785 -12.7225 168.1413 -163.4111 -40.556 74.9299 15.9272 138.7823 -105.7318 -178.9817 1.5734 1.6946 -177.7503 -46.892 73.4844 -169.3842 -169.3023 -48.9259 68.2055 74.7166 -164.9069 -47.7756 61.4278 -58.8745 -176.3417 -59.0799 -179.3822 63.1506 -176.4923 63.2054 -54.2618 -63.7958 58.9589 174.7719 57.46 -179.7852 -63.9722 173.8991 -63.3462 52.4668 -42.9267 -165.4648 78.5822 77.139 -45.399 -161.3521 -165.5533 71.9087 -44.0444 12.2597 -168.2834 135.1863 -45.3567 -109.7735 69.6835 -174.0506 -52.1067 64.3337 62.7415 -175.3146 -58.8742 -52.8753 69.0686 -174.491 60.2753 -59.2857 -179.4712 -61.4459 178.993 58.8075 -177.7693 62.6697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,8,9,6,10,5,7,4,3,12,1,2/CRV:7.3,10.3,12.3,14.1/rA:34OO1CC3CCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s8;s4s9;s7;s1s2s3;s11;s13;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234730 0.000000 2.363006 2.484309 0.000000 3.373471 3.118247 1.516910 0.000000 4.262594 3.149234 2.574493 1.503664 0.000000 5.326448 4.315034 3.898633 2.521961 1.535294 0.000000 3.453939 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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 H 1S|2S|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 1.13233 0.85941 0.95256 0.87270 1.24707 1.06338 1.15292 0.49409 0.27617 0.36514 1.13244 0.85923 0.97274 0.82881 1.03904 1.21063 1.16629 0.33111 0.35075 0.32284 1.17424 0.81394 0.72191 0.67307 0.88326 0.84787 0.92769 0.07829 0.05397 0.14303 1.17439 0.81393 0.75124 0.37426 0.84656 0.83824 0.89971 -0.06394 0.03945 -0.15697 1.17420 0.81415 0.71814 0.66532 0.87437 0.93334 0.88790 0.09574 0.23421 0.15026 1.17427 0.81424 0.72159 0.62788 0.87593 0.87556 0.91297 0.12783 0.09210 0.20263 1.17428 0.81418 0.72228 0.65890 0.88751 0.88929 0.88730 0.15543 0.13029 0.15224 1.17428 0.81427 0.72318 0.62047 0.91311 0.88306 0.86749 0.20606 0.12614 0.08713 1.17425 0.81423 0.72421 0.63097 0.89017 0.90347 0.88806 0.11081 0.17484 0.11972 1.17438 0.81403 0.74481 0.56646 0.85746 0.84366 0.91266 0.18290 0.16876 0.16413 1.17428 0.81420 0.72358 0.62195 0.89517 0.87674 0.89196 0.11852 0.10234 0.13768 1.17462 0.81375 0.80934 0.24741 0.75221 0.91281 0.78852 0.16754 0.12419 0.08420 1.17428 0.81429 0.72583 0.59361 0.88890 0.87989 0.89302 0.13453 0.09963 0.15153 1.17422 0.81434 0.72619 0.67680 0.91534 0.88172 0.92275 0.21492 0.14911 0.22970 0.50468 0.24479 0.50725 0.22345 0.51218 0.27347 0.51378 0.27995 0.51574 0.27850 0.51345 0.28081 0.51449 0.24648 0.51454 0.28259 0.51630 0.27572 0.51286 0.27778 0.50986 0.27772 0.52124 0.25263 0.51198 0.27715 0.51446 0.28660 0.51481 0.28458 0.51623 0.28438 0.51485 0.27322 0.51466 0.27028 0.51535 0.26613 0.47433 0.15580 -0.3493 1.0364 0.7898 1.3490 -84.1292 -84.8247 -86.8842 2.5012 2.0717 -4.9752 1.1502 0.4547 -1.6048 2.5012 2.0717 -4.9752 24.0976 -53.3644 16.0971 6.7649 -8.0421 4.9019 7.6154 -3.4401 34.4869 -5.2624 -2458.0612 -1442.4243 -527.9507 29.5600 44.1272 36.5726 -122.6447 38.2598 -4.7920 -691.7247 -493.9965 -347.9584 0.2235 34.5088 -0.4536 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,8,9,6,10,5,7,4,3,12,1,2/CRV:7.3,10.3,12.3,14.1/rA:34OO1CC3CCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s8;s4s9;s7;s1s2s3;s11;s13;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318447 0.000000 2.423539 2.488758 0.000000 3.343548 3.170526 1.539385 0.000000 4.311775 3.280169 2.624630 1.524401 0.000000 5.316163 4.461754 3.953644 2.547869 1.546390 0.000000 3.603617 3.013382 1.559010 2.587948 3.116103 4.629231 0.000000 5.962080 5.583940 4.434818 2.902971 2.545733 1.545037 5.162699 0.000000 5.215581 5.455565 3.953387 2.547511 3.023998 2.541111 4.992674 1.547623 0.000000 3.879343 4.308865 2.516566 1.362670 2.525943 2.864350 3.690548 2.547948 1.518632 0.000000 4.870200 4.512072 2.600329 3.131656 3.667249 5.004418 1.546333 5.150998 5.012918 3.896212 0.000000 1.404557 1.253054 1.524387 2.488602 3.175710 4.391890 2.518901 5.214281 4.783060 3.455813 3.921206 0.000000 5.124095 5.420014 3.187163 3.842256 4.787220 5.998743 2.600157 5.856512 5.356022 4.186223 1.546818 4.553660 0.000000 6.642694 6.883325 4.635351 5.018908 5.816999 6.867097 3.965066 6.484196 6.077187 5.176155 2.569607 6.057797 1.543991 0.000000 2.388750 3.307015 1.103338 2.159220 3.533337 4.699873 2.194717 4.901204 4.096043 2.579342 2.862418 2.125049 2.867290 4.327909 0.000000 4.023524 2.496450 2.760563 2.163294 1.107403 2.192663 3.175452 3.502414 3.953175 3.329563 4.098382 2.788282 5.313566 6.476166 3.801160 0.000000 5.048372 3.864054 3.006260 2.164020 1.111059 2.184422 2.948475 2.910636 3.599335 3.151010 3.162203 3.804283 4.457880 5.305518 3.912935 1.768788 0.000000 5.062157 4.344460 4.216860 2.904986 2.180885 1.108515 5.143194 2.176835 2.764492 3.095923 5.740908 4.327552 6.655497 7.649997 4.911810 2.455259 3.086146 0.000000 6.206141 5.024879 4.791558 3.492770 2.185903 1.106648 5.222977 2.193767 3.507483 3.930098 5.546806 5.169308 6.691076 7.463561 5.632771 2.584804 2.443680 1.780537 0.000000 3.571567 3.175975 2.180418 3.524353 4.133301 5.656821 1.108858 6.229873 5.952809 4.559173 2.178821 2.712617 2.827662 4.227250 2.516254 4.025042 4.017141 6.078422 6.253203 0.000000 4.043194 2.753545 2.181357 2.845999 2.802296 4.336647 1.105891 5.129969 5.264243 4.133052 2.189534 2.733400 3.543878 4.749595 3.094928 2.616225 2.503974 4.880209 4.733079 1.772759 0.000000 6.453076 5.974983 4.582744 3.161914 2.767566 2.175554 5.010873 1.108572 2.182937 2.938570 4.701286 5.588166 5.426720 5.843311 5.045162 3.818905 2.695330 3.089031 2.541736 6.108825 4.979895 0.000000 6.861015 6.487765 5.499762 3.960770 3.511808 2.196089 6.260817 1.106600 2.189733 3.486804 6.235221 6.180670 6.913423 7.456594 5.942040 4.357874 3.874261 2.545599 2.510034 7.327137 6.183022 1.780619 0.000000 5.963549 6.386714 4.600951 3.329570 3.925200 3.493491 5.530995 2.193717 1.108836 2.159424 5.271447 5.608279 5.374462 5.854767 4.555113 4.928309 4.301062 3.825522 4.351346 6.470994 5.922888 2.436807 2.613810 0.000000 5.287145 5.704411 4.516045 3.190150 3.647385 2.944973 5.744044 2.191029 1.111547 2.153745 5.952283 5.063934 6.254151 7.059825 4.609965 4.394730 4.415369 2.741022 3.901618 6.638157 5.998965 3.085502 2.434224 1.768273 0.000000 3.698210 4.688515 2.696090 2.127262 3.520982 3.952639 3.952017 3.541540 2.240345 1.100345 4.110176 3.627136 4.004828 5.010706 2.288369 4.216459 4.098906 4.078986 5.027303 4.634781 4.625056 3.877068 4.394664 2.509937 2.644085 0.000000 5.257704 4.799802 2.843245 2.780794 3.118408 4.258729 2.186245 4.245194 4.274843 3.415554 1.108940 4.247221 2.175812 2.828020 3.212798 3.787278 2.486257 5.113836 4.754201 3.097573 2.548818 3.676178 5.295611 4.488262 5.294966 3.831775 0.000000 5.712018 5.078671 3.535504 4.097971 4.360820 5.709094 2.167499 5.938261 5.982702 4.948354 1.109462 4.684867 2.174029 2.747401 3.877498 4.677511 3.658384 6.512411 6.086875 2.517801 2.456429 5.378225 6.993240 6.229922 6.952542 5.214998 1.776938 0.000000 5.013275 5.449156 3.462827 4.467431 5.462090 6.780758 2.788693 6.776713 6.207217 4.905566 2.180308 4.588888 1.109475 2.182899 3.033958 5.816444 5.203252 7.348696 7.490169 2.561359 3.781056 6.429342 7.853522 6.290624 7.021927 4.606556 3.090074 2.561553 0.000000 4.657810 5.317329 2.889844 3.390627 4.586159 5.653985 2.889326 5.370667 4.623888 3.433925 2.185199 4.287260 1.107861 2.174991 2.301221 5.199771 4.478401 6.205952 6.477896 3.234569 3.904481 5.075765 6.397523 4.586400 5.444386 3.057518 2.500739 3.091383 1.777237 0.000000 7.258662 7.257071 5.220290 5.698650 6.315034 7.443392 4.251400 7.184385 6.945312 6.039404 2.838108 6.565984 2.198115 1.106550 5.050624 6.882711 5.665450 8.281641 7.926506 4.393513 4.890934 6.472538 8.163134 6.784637 7.959625 5.970669 3.217427 2.560230 2.544745 3.102778 0.000000 7.009777 7.144948 4.847314 4.884084 5.554555 6.412607 4.305998 5.856642 5.559767 4.905449 2.829436 6.347327 2.197348 1.106478 4.640286 6.350611 4.986197 7.266807 6.955221 4.809468 4.971686 5.109202 6.754093 5.229759 6.594998 4.866847 2.637501 3.079064 3.108653 2.543215 1.785866 0.000000 7.066705 7.606812 5.291240 5.727766 6.685340 7.683826 4.794216 7.188282 6.597356 5.703144 3.535465 6.675914 2.204747 1.105559 4.777794 7.361328 6.272004 8.405136 8.354295 4.932779 5.679161 6.596633 8.126214 6.255315 7.515400 5.342660 3.832504 3.777730 2.536082 2.519122 1.787516 1.787192 0.000000 0.996634 2.383625 3.287582 4.117941 4.877751 5.800125 4.352885 6.594018 5.926462 4.693077 5.722957 1.968303 6.060282 7.591120 3.374800 4.403814 5.667631 5.407490 6.621532 4.238092 4.627742 7.165062 7.429565 6.745534 5.879077 4.577856 6.119888 6.495003 5.892155 5.641253 8.160977 7.973160 8.027280 0.000000 0.6331096 0.5187316 0.3540930 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= 177 177 178 178 178 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= 7750 NPrTT= 38580 LenC2= 7261 LenP2D= 24165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.499923524454 -618.554340222868 -0.054416698414 -618.815879021075 -0.261538798207 -618.721184984456 0.094694036618 -618.889720551687 -0.168535567231 -618.896002889747 -0.006282338060 -618.896267016462 -0.000264126714 -618.896307237356 -0.000040220895 -618.896309011285 -0.000001773929 -618.896694468874 -0.000385457588 -618.896695531881 -0.000001063007 -618.896695385155 0.000000146726 -618.896695596326 -0.000000211171 -618.896695610202 -0.000000013876 -618.896695611452 -0.000000001250 -618.896695611701 -0.000000000249 -618.896695611724 -0.000000000023 -618.896695611725 -0.000000000001 -618.896695612 18 6.162622370095e+02 -3.317391550869e+03 1.144479870550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37405630e-01 4.07749744e-01 3.10717356e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009472129 -0.004302133 0.030372393 0.030382098 -0.026851849 -0.058995452 -0.008551059 0.000803785 0.009829198 -0.009317941 -0.010241796 -0.006366136 0.005367442 -0.004784780 -0.009621851 0.004350936 -0.000463340 -0.004470792 -0.000274233 -0.002326327 -0.013347065 0.004212143 0.004532795 -0.001094120 0.006565702 0.007992693 0.003648794 0.006402534 0.010868011 0.011130419 -0.000968796 0.000519867 -0.003872035 -0.025077288 0.021796062 0.043934978 0.000458625 -0.000667327 0.001553965 -0.003824658 0.002175480 0.004165151 0.008966413 -0.004749298 -0.011181168 -0.001828660 0.003620123 0.001311556 0.000580097 0.000528441 -0.001137325 -0.000336664 -0.000065775 0.001644399 0.000298446 0.000201842 -0.001250226 -0.000649212 0.000599788 0.000926978 0.000830720 -0.000878729 0.002161651 -0.001520654 -0.000438793 -0.000917976 0.001188926 0.000813070 0.000497490 0.000385074 -0.000002900 0.001134623 0.000503590 0.001042783 0.000623177 -0.006187135 -0.004346729 0.004308450 0.000086460 -0.000357817 0.001205238 -0.002128840 -0.000272386 0.000067910 -0.000047877 -0.000915021 -0.001340263 0.000015274 0.000841926 0.000360589 -0.002743013 0.000498724 -0.006284118 0.005212255 0.004079395 0.000817643 -0.004720252 0.001173885 0.004809841 0.001841678 -0.000423669 -0.004625915 0.058995452 0.010373429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.905571002731 -618.905775620581 -0.000204617850 -618.905775043405 0.000000577176 -618.905776545706 -0.000001502301 -618.906012473820 -0.000235928114 -618.906012883583 -0.000000409764 -618.906012815124 0.000000068459 -618.906013082157 -0.000000267033 -618.906013097225 -0.000000015068 -618.906013098025 -0.000000000801 -618.906013098249 -0.000000000223 -618.906013098256 -0.000000000007 -618.906013098 12 6.156779326605e+02 -3.301447122609e+03 1.136860907918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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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 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 H 1S|2S|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 1.13239 0.85934 0.95688 0.88739 1.23939 1.06844 1.13070 0.48550 0.28780 0.36419 1.13253 0.85916 0.97574 0.85348 1.03629 1.20732 1.13299 0.35928 0.37310 0.31514 1.17427 0.81397 0.72231 0.67420 0.87584 0.83930 0.93442 0.08797 0.04692 0.15215 1.17445 0.81395 0.75095 0.40096 0.83382 0.81810 0.90134 -0.03460 0.05900 -0.17009 1.17423 0.81416 0.71883 0.67157 0.87147 0.92818 0.88258 0.09896 0.22106 0.15251 1.17429 0.81425 0.72165 0.63449 0.87207 0.87442 0.90821 0.12870 0.10139 0.18972 1.17430 0.81419 0.72194 0.66532 0.88382 0.88497 0.88528 0.15882 0.12494 0.14750 1.17430 0.81428 0.72305 0.62743 0.91433 0.88087 0.85843 0.20795 0.13300 0.07631 1.17427 0.81424 0.72385 0.64122 0.88798 0.89616 0.88544 0.12245 0.16519 0.11858 1.17443 0.81407 0.74528 0.58161 0.84254 0.82906 0.91582 0.18360 0.17174 0.14181 1.17431 0.81422 0.72350 0.62679 0.89978 0.87122 0.88203 0.12615 0.10018 0.12497 1.17472 0.81377 0.80911 0.27932 0.73566 0.88891 0.78250 0.17962 0.12615 0.06732 1.17430 0.81430 0.72486 0.60470 0.89167 0.87645 0.88382 0.14429 0.09685 0.14678 1.17426 0.81436 0.72447 0.68981 0.90594 0.87779 0.91575 0.20876 0.15674 0.22858 0.51383 0.22629 0.50976 0.22837 0.51182 0.27722 0.51318 0.28311 0.51484 0.28048 0.51307 0.28322 0.51413 0.24677 0.51368 0.28576 0.51530 0.27774 0.51212 0.27647 0.50969 0.27792 0.51603 0.27093 0.51327 0.28318 0.51334 0.29616 0.51396 0.28983 0.51610 0.27606 0.51082 0.28122 0.51067 0.27787 0.51126 0.27307 0.47409 0.15321 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 H H H H H H H H H H H H H H H H H H H H -0.412016 -0.245031 -0.321363 0.452102 -0.533555 -0.419196 -0.461093 -0.409941 -0.429373 -0.399953 -0.343146 0.142899 -0.358029 -0.696454 0.259881 0.261864 0.210964 0.203709 0.204679 0.203712 0.239100 0.200561 0.206965 0.211403 0.212396 0.213038 0.203543 0.190493 0.196202 0.207839 0.207965 0.211462 0.215667 0.372708 0.00000 -4.34149034e-02 4.61687839e-01 3.60030183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1103 1.1735 0.9151 1.4922 -83.4727 -85.5775 -87.5845 1.7862 1.9807 -5.2600 2.0722 -0.0326 -2.0396 1.7862 1.9807 -5.2600 25.1402 -46.9671 14.8706 13.0524 -8.1192 5.2661 8.3826 0.4908 34.9623 -6.0493 -2353.8147 -1532.8998 -572.4054 49.3418 3.4555 28.4488 -120.2815 -4.9129 7.1825 -680.5125 -481.9022 -377.8183 3.1636 22.6051 5.2231 0 -618.9060131 7.769E-9 3.126E-5 1.5406225,-0.0242224,-1.5164001,1.3279862,1.4725877,-3.9106519 C01 [X(C12H20O2)] -0.0434149 0.4616878 0.3600302 @ -0.000012290 -0.000031448 0.000115279 0.000007137 -0.000075854 -0.000032420 -0.000084436 0.000101762 -0.000038466 -0.000021399 -0.000082332 0.000032516 0.000030478 -0.000019369 -0.000046337 0.000026245 -0.000018897 -0.000008246 0.000032257 -0.000010211 -0.000053047 -0.000009258 0.000018666 -0.000010233 0.000018974 0.000048728 -0.000009242 0.000061748 0.000041528 0.000014906 -0.000026960 0.000041238 -0.000053466 -0.000001896 0.000114392 -0.000024794 0.000021954 -0.000001807 0.000007532 -0.000013567 0.000019907 0.000009497 0.000015615 -0.000001364 0.000017205 -0.000006965 0.000017950 0.000008221 -0.000006306 0.000021286 -0.000002575 -0.000016737 0.000002711 0.000014222 -0.000014946 0.000000973 0.000000591 -0.000005404 -0.000003727 0.000027425 0.000014263 -0.000000429 0.000027290 -0.000005517 -0.000017141 0.000004936 0.000003488 -0.000010446 0.000003153 -0.000005267 -0.000016652 -0.000006831 -0.000008862 -0.000020644 -0.000001610 -0.000029410 -0.000030757 -0.000002641 0.000009897 0.000002309 0.000016713 -0.000001776 -0.000009804 0.000034328 -0.000016597 -0.000005218 -0.000002396 0.000000435 -0.000014898 0.000000270 0.000001315 0.000002404 -0.000006303 0.000012751 -0.000004264 -0.000004118 0.000008330 -0.000012188 -0.000002506 0.000022703 -0.000046404 -0.000028853 176.12719999999996 AuxInfo=1/0/N:14,13,11,8,9,6,10,5,7,4,3,12,1,2/CRV:7.3,10.3,12.3,14.1/rA:34OO1CC3CCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s8;s4s9;s7;s1s2s3;s11;s13;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241595 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,11,8,9,6,10,5,7,4,3,12,1,2/CRV:7.3,10.3,12.3,14.1/rA:34OO1CC3CCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s8;s4s9;s7;s1s2s3;s11;s13;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-337.inp" -scrdir="/scratch/" chk=000241595-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 000241595 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 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 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 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 (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| 0.000258 0.000080 0.036425 0.010385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.361362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.0022281584 180 416 180 54 54 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,8,9,6,10,5,7,4,3,12,1,2/CRV:7.3,10.3,12.3,14.1/rA:34OO1CC3CCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s8;s4s9;s7;s1s2s3;s11;s13;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318448 0.000000 2.423539 2.488758 0.000000 3.343548 3.170526 1.539385 0.000000 4.311775 3.280169 2.624630 1.524401 0.000000 5.316164 4.461755 3.953644 2.547870 1.546390 0.000000 3.603617 3.013382 1.559009 2.587947 3.116102 4.629230 0.000000 5.962081 5.583941 4.434819 2.902972 2.545734 1.545037 5.162699 0.000000 5.215582 5.455566 3.953388 2.547512 3.023999 2.541111 4.992674 1.547623 0.000000 3.879343 4.308866 2.516567 1.362671 2.525943 2.864350 3.690547 2.547948 1.518632 0.000000 4.870200 4.512072 2.600329 3.131656 3.667249 5.004418 1.546334 5.150998 5.012919 3.896212 0.000000 1.404559 1.253054 1.524387 2.488601 3.175710 4.391890 2.518901 5.214280 4.783060 3.455813 3.921206 0.000000 5.124095 5.420014 3.187163 3.842256 4.787221 5.998744 2.600157 5.856512 5.356022 4.186224 1.546818 4.553661 0.000000 6.642693 6.883325 4.635351 5.018908 5.816998 6.867096 3.965066 6.484196 6.077187 5.176155 2.569607 6.057797 1.543991 0.000000 2.388750 3.307016 1.103339 2.159219 3.533337 4.699873 2.194717 4.901204 4.096043 2.579342 2.862419 2.125049 2.867290 4.327909 0.000000 4.023524 2.496450 2.760563 2.163294 1.107403 2.192663 3.175452 3.502414 3.953176 3.329563 4.098382 2.788282 5.313567 6.476166 3.801160 0.000000 5.048373 3.864054 3.006260 2.164020 1.111059 2.184422 2.948474 2.910636 3.599336 3.151011 3.162203 3.804282 4.457881 5.305518 3.912935 1.768788 0.000000 5.062157 4.344460 4.216860 2.904986 2.180886 1.108516 5.143194 2.176835 2.764492 3.095923 5.740908 4.327551 6.655497 7.649996 4.911809 2.455258 3.086147 0.000000 6.206142 5.024880 4.791559 3.492770 2.185904 1.106647 5.222977 2.193767 3.507484 3.930098 5.546806 5.169308 6.691077 7.463561 5.632771 2.584804 2.443680 1.780538 0.000000 3.571567 3.175974 2.180417 3.524353 4.133300 5.656820 1.108858 6.229873 5.952809 4.559173 2.178821 2.712617 2.827663 4.227249 2.516254 4.025042 4.017140 6.078421 6.253203 0.000000 4.043195 2.753545 2.181356 2.845998 2.802296 4.336647 1.105891 5.129970 5.264243 4.133052 2.189534 2.733400 3.543878 4.749594 3.094928 2.616225 2.503974 4.880210 4.733080 1.772759 0.000000 6.453076 5.974983 4.582744 3.161914 2.767566 2.175553 5.010873 1.108571 2.182937 2.938570 4.701286 5.588165 5.426721 5.843312 5.045161 3.818905 2.695330 3.089031 2.541735 6.108824 4.979894 0.000000 6.861015 6.487766 5.499763 3.960771 3.511809 2.196090 6.260817 1.106600 2.189733 3.486804 6.235221 6.180670 6.913424 7.456594 5.942040 4.357874 3.874262 2.545600 2.510034 7.327138 6.183023 1.780619 0.000000 5.963548 6.386714 4.600951 3.329570 3.925200 3.493490 5.530994 2.193716 1.108835 2.159424 5.271447 5.608279 5.374463 5.854767 4.555113 4.928309 4.301062 3.825522 4.351346 6.470993 5.922888 2.436808 2.613810 0.000000 5.287145 5.704412 4.516045 3.190150 3.647385 2.944973 5.744043 2.191029 1.111547 2.153744 5.952283 5.063933 6.254151 7.059825 4.609965 4.394730 4.415369 2.741021 3.901618 6.638157 5.998965 3.085502 2.434224 1.768272 0.000000 3.698210 4.688515 2.696090 2.127262 3.520982 3.952639 3.952016 3.541539 2.240345 1.100344 4.110176 3.627136 4.004828 5.010706 2.288369 4.216458 4.098905 4.078985 5.027303 4.634781 4.625055 3.877068 4.394664 2.509937 2.644084 0.000000 5.257704 4.799802 2.843245 2.780794 3.118408 4.258729 2.186245 4.245194 4.274843 3.415554 1.108939 4.247221 2.175813 2.828020 3.212798 3.787278 2.486257 5.113837 4.754201 3.097573 2.548818 3.676178 5.295612 4.488263 5.294967 3.831775 0.000000 5.712018 5.078671 3.535503 4.097970 4.360819 5.709093 2.167499 5.938261 5.982702 4.948354 1.109462 4.684867 2.174029 2.747401 3.877498 4.677510 3.658383 6.512410 6.086874 2.517801 2.456428 5.378224 6.993240 6.229922 6.952541 5.214997 1.776937 0.000000 5.013275 5.449157 3.462828 4.467431 5.462090 6.780758 2.788694 6.776714 6.207217 4.905567 2.180309 4.588889 1.109474 2.182898 3.033958 5.816445 5.203252 7.348696 7.490170 2.561360 3.781056 6.429342 7.853523 6.290624 7.021927 4.606556 3.090074 2.561554 0.000000 4.657810 5.317330 2.889844 3.390627 4.586159 5.653986 2.889326 5.370668 4.623889 3.433926 2.185200 4.287260 1.107861 2.174991 2.301221 5.199771 4.478402 6.205952 6.477896 3.234569 3.904481 5.075766 6.397524 4.586401 5.444386 3.057518 2.500739 3.091383 1.777236 0.000000 7.258662 7.257071 5.220289 5.698649 6.315033 7.443392 4.251400 7.184385 6.945312 6.039404 2.838107 6.565983 2.198114 1.106550 5.050624 6.882710 5.665449 8.281640 7.926506 4.393513 4.890933 6.472538 8.163134 6.784637 7.959625 5.970669 3.217426 2.560230 2.544745 3.102778 0.000000 7.009776 7.144947 4.847314 4.884084 5.554555 6.412606 4.305997 5.856641 5.559767 4.905449 2.829435 6.347327 2.197347 1.106478 4.640285 6.350611 4.986197 7.266806 6.955221 4.809468 4.971686 5.109202 6.754093 5.229758 6.594997 4.866846 2.637500 3.079064 3.108652 2.543215 1.785866 0.000000 7.066704 7.606812 5.291240 5.727766 6.685340 7.683826 4.794216 7.188282 6.597356 5.703144 3.535465 6.675914 2.204746 1.105559 4.777793 7.361328 6.272004 8.405136 8.354295 4.932779 5.679161 6.596633 8.126215 6.255316 7.515401 5.342661 3.832504 3.777730 2.536081 2.519122 1.787516 1.787192 0.000000 0.996634 2.383625 3.287582 4.117940 4.877751 5.800125 4.352885 6.594018 5.926462 4.693076 5.722957 1.968304 6.060282 7.591119 3.374800 4.403814 5.667631 5.407490 6.621532 4.238091 4.627742 7.165061 7.429565 6.745533 5.879076 4.577855 6.119887 6.495003 5.892156 5.641253 8.160977 7.973159 8.027280 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,11,8,9,6,10,5,7,4,3,12,1,2/CRV:7.3,10.3,12.3,14.1/rA:34OO1CC3CCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s8;s4s9;s7;s1s2s3;s11;s13;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6331096 0.5187316 0.3540930 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= 7750 NPrTT= 38580 LenC2= 7261 LenP2D= 24165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.520264898894 -618.535833830318 -0.015568931424 -618.781465206986 -0.245631376668 -617.651854408553 1.129610798433 -618.776638213716 -1.124783805163 -618.904728489107 -0.128090275390 -618.905406443577 -0.000677954471 -618.905782924146 -0.000376480569 -618.905843676694 -0.000060752547 -618.905849939256 -0.000006262562 -618.905938000123 -0.000088060867 -618.905938592003 -0.000000591880 -618.905938304312 0.000000287690 -618.905938686757 -0.000000382445 -618.905938697832 -0.000000011075 -618.905938698860 -0.000000001028 -618.905938699034 -0.000000000174 -618.905938699046 -0.000000000012 -618.905938699064 -0.000000000018 -618.905938699 19 6.156782588300e+02 -3.301447542172e+03 1.136861116485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 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= 6.80D-15 1.00D-09 XBig12= 1.64D+02 4.69D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 3.12D+01 1.45D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 7.62D-02 2.32D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 2.22D-05 3.82D-04. 46 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 1.33D-09 3.31D-06. 4 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 5.53D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.640 3.841 139.114 -0.761 -6.882 125.245 190.730 7.575 218.634 -0.651 -27.066 246.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1961S 2018-01-15T18:49:17.000+01:00 -18.80799 -18.76361 -10.03237 -9.91878 -9.90721 -9.89596 -9.89503 -9.89384 -9.88947 -9.88916 -9.88881 -9.88846 -9.88810 -9.87965 -1.01270 -0.93205 -0.76480 -0.73058 -0.69997 -0.66593 -0.65634 -0.63144 -0.57011 -0.55904 -0.54082 -0.52460 -0.49923 -0.45285 -0.44534 -0.43090 -0.41785 -0.40475 -0.39496 -0.38696 -0.37774 -0.37071 -0.36782 -0.35908 -0.34760 -0.33867 -0.33046 -0.32825 -0.32274 -0.31173 -0.30376 -0.28733 -0.28089 -0.27768 -0.27563 -0.27165 -0.26881 -0.26123 -0.23372 -0.20089 -0.05328 -0.00441 0.04156 0.08075 0.08605 0.09463 0.09926 0.10756 0.11446 0.12196 0.13089 0.13502 0.13838 0.14351 0.14873 0.16051 0.16503 0.16798 0.16919 0.17766 0.18289 0.18666 0.19183 0.19942 0.20417 0.20515 0.21059 0.21585 0.21994 0.22217 0.23746 0.23806 0.25930 0.26221 0.27347 0.27524 0.28371 0.29084 0.29703 0.30406 0.31052 0.31863 0.32285 0.33050 0.34161 0.34964 0.36605 0.37287 0.38327 0.39095 0.40656 0.41800 0.42518 0.43155 0.43860 0.45091 0.47005 0.47618 0.47867 0.49150 0.50541 0.51261 0.52456 0.55272 0.57012 0.58086 0.58929 0.61298 0.62342 0.63114 0.64863 0.69254 0.70567 0.74851 0.75981 0.78592 0.81365 0.82307 0.84678 0.87773 0.89633 0.93037 0.93519 0.95137 0.96706 0.98579 0.99875 1.02511 1.03024 1.03843 1.04144 1.07724 1.08421 1.09422 1.10556 1.11805 1.13231 1.15141 1.16229 1.18540 1.19474 1.23805 1.24372 1.25658 1.27732 1.34054 1.36529 1.42260 1.44948 1.45578 1.61266 1.73155 22.37408 22.48668 22.52404 22.57519 22.60588 22.61978 22.65922 22.66151 22.67327 22.68777 22.70208 22.75799 41.45379 41.55135 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 H H H H H H H H H H H H H H H H H H H H -0.412033 -0.245008 -0.322120 0.452513 -0.533610 -0.419406 -0.460727 -0.409753 -0.429401 -0.399758 -0.343204 0.143018 -0.358111 -0.696494 0.260019 0.261864 0.210921 0.203704 0.204696 0.203697 0.239071 0.200501 0.206953 0.211352 0.212347 0.212987 0.203555 0.190486 0.196245 0.207860 0.207977 0.211480 0.215680 0.372700 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 O O C C C C C C C C C C C C -0.039333 -0.245008 -0.062100 0.452513 -0.060824 -0.011007 -0.017960 -0.002299 -0.005701 -0.186771 0.050836 0.143018 0.045993 -0.061357 0.00000 9.01466123e-02 -4.47977099e-01 3.68865774e-01 1.32640182e+02 3.84080161e+00 1.39114469e+02 -7.61469365e-01 -6.88191593e+00 1.25244721e+02 -16.1286 -11.2759 -0.0007 -0.0003 0.0005 9.9737 30.3967 40.4717 50.8539 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 29.7264 40.3756 50.5887 75.0308 82.9274 92.4010 145.9135 162.7123 183.5799 230.7637 239.8441 271.1084 278.9172 304.7807 339.8683 387.0583 446.5632 465.0049 479.9401 538.3579 591.6661 610.6374 643.7226 719.0160 725.1441 762.8588 802.0383 809.7492 838.9167 844.3626 858.8108 905.4900 918.3027 923.3577 940.1735 964.8807 977.6508 1036.9191 1046.8154 1059.3256 1075.8023 1078.0786 1097.1513 1112.1474 1118.7188 1135.7857 1154.4137 1175.4272 1206.5922 1228.6949 1239.4323 1242.7656 1266.3663 1283.8525 1291.3994 1306.8012 1324.3603 1327.6448 1335.1357 1338.4560 1347.1952 1354.3328 1359.3779 1380.0915 1389.3362 1454.0051 1456.3083 1462.9958 1468.6949 1472.5071 1473.6806 1477.7253 1477.9252 1485.9772 1649.1426 1676.2116 2949.9138 2951.5628 2964.1750 2971.6108 2972.5746 2976.1367 2979.6421 2982.2481 3002.8607 3007.4763 3018.5584 3032.1865 3038.2068 3040.6711 3047.0651 3058.2958 3068.6393 3071.1820 3090.1027 3498.0621 3.4692 6.6134 3.2576 1.8718 2.7076 3.9861 3.7604 2.5882 3.6315 1.3563 1.6303 2.7365 2.5161 2.0570 3.4818 3.6215 2.5184 2.7613 2.7668 3.1839 1.7549 3.6529 1.5963 3.1896 1.2846 2.2403 1.2997 1.8669 1.7893 2.0142 1.9881 2.6960 1.6287 1.3656 2.7194 2.1607 2.1330 2.9503 2.1740 2.0684 1.5311 1.8412 2.0023 2.0013 1.9502 1.2213 2.2793 1.5402 1.3583 1.3894 1.3068 1.3263 1.1728 1.3105 1.1908 1.3697 1.3690 1.3849 1.3554 1.6263 1.5084 1.5531 1.5360 1.6632 1.2133 1.0912 1.0772 1.0831 1.0867 1.0824 1.0625 1.0905 1.0437 1.0754 7.9429 6.7391 1.0635 1.0659 1.0581 1.0378 1.0593 1.0658 1.0622 1.0653 1.0919 1.0965 1.0923 1.0987 1.0985 1.0938 1.1041 1.0926 1.1008 1.0993 1.0905 1.0637 0.0018 0.0064 0.0049 0.0062 0.0110 0.0201 0.0472 0.0404 0.0721 0.0426 0.0553 0.1185 0.1153 0.1126 0.2370 0.3197 0.2959 0.3518 0.3755 0.5437 0.3620 0.8025 0.3897 0.9716 0.3980 0.7681 0.4926 0.7212 0.7419 0.8461 0.8639 1.3024 0.8092 0.6860 1.4162 1.1852 1.2012 1.8690 1.4036 1.3675 1.0441 1.2608 1.4201 1.4584 1.4380 0.9282 1.7897 1.2538 1.1651 1.2359 1.1828 1.2069 1.1081 1.2727 1.1701 1.3781 1.4147 1.4383 1.4235 1.7166 1.6129 1.6784 1.6723 1.8664 1.3798 1.3592 1.3460 1.3659 1.3811 1.3827 1.3595 1.4031 1.3432 1.3991 12.7275 11.1560 5.4525 5.4711 5.4774 5.3994 5.5150 5.5618 5.5561 5.5821 5.8010 5.8434 5.8642 5.9519 5.9744 5.9585 6.0397 6.0208 6.1074 6.1093 6.1354 7.6686 0.0375 2.1344 0.3249 0.1145 0.1833 0.6111 0.2236 0.1958 2.5044 1.1055 1.1161 0.3976 1.2695 0.8216 3.5513 3.0522 0.4095 12.9880 0.9802 5.0760 62.8517 39.7847 70.0027 26.6660 18.8395 1.4039 9.0951 2.2628 6.5384 0.6044 4.8363 8.6475 4.8283 4.2693 15.2638 22.8817 13.3694 0.1142 235.5461 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