Gaussian 09 GINC-KIMIK2023 CBGUSER 000168696 EM64L-G09RevD.01 8-Sep-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,11,8,9,14,5,7,12,10,4,6,13,3,2,1/E:(3,4)/CRV:2.3,8.3,9.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s1s12;s13;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9457.inp" -scrdir="/scratch/" chk=000168696.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 000168696 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 13 3 4 8 9 6 10 16 5 17 18 7 19 20 7 11 21 22 23 24 25 26 27 28 12 29 30 31 13 32 14 15 33 34 35 36 37 1.2281 1.5692 1.5556 1.5458 1.5448 1.5265 1.5042 1.1024 1.5303 1.0974 1.0986 1.5265 1.0966 1.0964 1.5106 1.3433 1.0966 1.0973 1.094 1.0963 1.0953 1.0962 1.0959 1.0953 1.3392 1.0874 1.0835 1.0856 1.4913 1.0845 1.5179 1.5189 1.0956 1.0954 1.0951 1.0943 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 3 3 3 4 4 8 2 2 2 6 6 10 2 2 2 5 5 17 4 4 4 7 7 19 3 3 7 5 5 5 6 6 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 12 6 6 30 10 10 13 1 1 12 13 13 13 15 15 33 14 14 14 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 8 9 8 9 9 6 10 16 10 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 11 11 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 31 13 32 32 12 14 14 15 33 34 33 34 34 35 36 37 36 37 37 108.9923 112.3748 110.4667 109.4257 107.656 107.8087 110.8293 113.8237 106.1517 113.9581 104.6663 106.5685 113.5624 110.2845 109.2707 108.9898 108.2447 106.2081 111.837 109.9729 109.2499 109.8828 109.3151 106.4309 113.723 125.9331 120.3429 110.9237 109.0441 109.699 111.6532 108.8556 106.5593 112.4003 110.8112 111.5172 107.4135 107.4489 106.9872 110.9649 111.1805 111.8667 107.5661 107.2013 107.8564 123.3356 117.0309 119.6319 122.7841 120.9557 116.2601 120.8808 121.6689 117.4502 121.7406 122.845 115.4144 112.495 108.4355 108.478 109.3117 109.2476 108.8039 111.0427 110.375 111.041 108.2077 107.8359 108.2268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 10 10 16 16 2 2 6 6 16 16 2 2 2 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 11 11 11 3 3 7 7 3 3 29 29 10 10 32 32 1 1 1 12 12 12 13 13 13 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 10 16 6 10 16 6 10 16 5 17 18 5 17 18 5 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 11 7 11 7 11 12 29 12 29 12 29 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 30 31 30 31 13 32 13 32 1 14 1 14 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 53.2256 -176.7647 -59.8663 -68.2443 61.7654 178.6637 171.3138 -58.6765 58.2219 -53.3742 -176.0344 67.5763 69.8734 -52.7869 -169.1761 -173.217 64.1227 -52.2665 54.819 175.0141 -65.9199 -66.403 53.792 172.858 176.7838 -63.0211 56.0449 -174.7031 -55.0277 65.6259 -55.7996 63.8758 -175.4706 62.1593 -178.1653 -57.5117 -56.3488 123.2895 173.7126 -6.6492 57.6821 -122.6797 116.4904 -63.0379 -115.0798 65.3919 -0.1655 -179.6939 53.9924 -68.3834 175.1484 177.3636 54.9879 -61.4803 -67.5326 170.0916 53.6235 -53.0234 -176.3828 67.268 69.4038 -53.9556 -170.3048 -174.1417 62.4989 -53.8503 55.5149 177.3612 -65.2765 -124.1458 -2.2994 115.0629 0.0742 -179.8234 179.6904 -0.2072 -179.9518 0.1768 -0.4352 179.6935 0.0346 179.964 179.9113 -0.1593 0.9292 -120.0915 121.8983 -178.9993 59.98 -58.0302 -60.0957 179.9031 59.8791 60.4219 -59.5793 -179.6033 179.3772 59.376 -60.6481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8296 LenP2D= 27303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.34D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00208 0.00254 0.00517 0.00559 0.00608 0.00702 0.00729 0.00878 0.01216 0.01597 0.01925 0.02308 0.02791 0.02839 0.02856 0.02947 0.03263 0.03977 0.04078 0.04241 0.04684 0.04762 0.05036 0.05125 0.05209 0.05312 0.05360 0.05491 0.05525 0.05552 0.05603 0.05674 0.06040 0.06087 0.06984 0.07562 0.08018 0.08503 0.09153 0.09243 0.09489 0.10887 0.12481 0.13190 0.14166 0.15108 0.15826 0.15937 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16028 0.16070 0.16222 0.16302 0.16617 0.17449 0.20658 0.21398 0.21931 0.22224 0.23826 0.25096 0.25167 0.26141 0.27062 0.27917 0.28285 0.28354 0.28680 0.29691 0.30545 0.30789 0.31533 0.31810 0.33379 0.33548 0.33869 0.33979 0.34022 0.34046 0.34075 0.34097 0.34099 0.34127 0.34144 0.34178 0.34214 0.34232 0.34259 0.34294 0.34440 0.34497 0.34853 0.35146 0.35356 0.35599 0.35996 0.56628 0.58467 0.83489 RFO step: Lambda=-9.90872991D-09. 1 2 0.00071546 0.00000047 0.00000039 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 R36 R37 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 A65 A66 A67 A68 A69 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 D94 D95 D96 D97 D98 D99 2.39578 3.01433 2.94680 2.93359 2.92814 2.90809 2.84876 2.10451 2.91625 2.09459 2.09946 2.92989 2.09143 2.09212 2.87630 2.56830 2.08895 2.10097 2.08691 2.09059 2.08777 2.09100 2.09265 2.08765 2.57555 2.08019 2.06948 2.07274 2.82348 2.07779 2.89534 2.90383 2.09887 2.09963 2.08553 2.08757 2.08520 1.88470 1.93983 1.90963 1.92781 1.89373 1.90744 1.93340 1.95459 1.84103 1.96735 1.86600 1.89436 1.98686 1.89475 1.89442 1.92327 1.89970 1.86047 1.92851 1.92302 1.91741 1.91296 1.91622 1.86469 1.99313 2.16191 2.12792 1.94973 1.93321 1.88713 1.92233 1.90041 1.86858 1.95658 1.92056 1.94325 1.88696 1.87981 1.87373 1.92511 1.94095 1.94736 1.88155 1.88419 1.88228 2.19402 2.05251 2.03661 2.13877 2.10977 2.03459 2.12971 2.10673 2.04660 2.13361 2.12561 2.02397 1.98804 1.88170 1.87897 1.93743 1.93626 1.83371 1.93375 1.93513 1.93397 1.89586 1.86614 1.89707 0.94256 -3.12793 -1.07048 -1.17451 1.03819 3.09563 3.00059 -1.06990 0.98755 -0.98606 -3.13504 1.13237 1.13845 -1.01052 -3.02630 -3.05427 1.07994 -0.93583 0.87091 2.97150 -1.23632 -1.22071 0.87988 2.95524 2.98029 -1.20231 0.87306 -3.09730 -1.01067 1.09178 -1.04493 1.04170 -3.13904 1.05822 -3.13834 -1.03590 -0.95896 2.20546 3.11860 -0.00016 1.03846 -2.08031 2.08602 -1.06626 -2.00294 1.12796 0.06065 -3.09163 0.98118 -1.13532 3.09806 3.11452 0.99802 -1.05178 -1.13432 3.03237 0.98257 -0.91499 -3.06498 1.17585 1.20746 -0.94253 -2.98488 -3.03258 1.10062 -0.94174 0.93866 3.09482 -1.14435 -2.22526 -0.06911 1.97492 0.00332 3.13275 -3.11374 0.01569 3.12603 0.00298 -0.00495 -3.12801 0.03122 -3.10740 -3.12830 0.01626 -0.02811 -2.18643 2.12667 3.11053 0.95221 -1.01788 -1.04270 3.13398 1.02579 1.08513 -1.02138 -3.12957 3.11713 1.01062 -1.09756 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00005 -0.00001 0.00001 0.00007 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00005 -0.00006 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00005 -0.00005 -0.00002 -0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00013 0.00011 0.00003 -0.00008 0.00000 -0.00002 0.00004 0.00000 0.00006 -0.00003 -0.00005 0.00001 0.00007 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-0.00003 -0.00002 0.00008 0.00015 0.00018 0.00010 0.00017 0.00020 0.00006 0.00013 0.00017 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00029 -0.00030 -0.00030 -0.00029 -0.00030 -0.00031 -0.00024 -0.00025 -0.00026 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00007 -0.00006 -0.00003 -0.00016 -0.00023 -0.00025 -0.00032 -0.00024 -0.00031 -0.00006 -0.00001 -0.00003 0.00002 -0.00008 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00006 -0.00010 -0.00009 -0.00009 0.00016 0.00012 0.00017 0.00023 0.00019 0.00024 0.00001 -0.00002 -0.00006 -0.00009 0.00002 0.00000 -0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00003 -0.00028 -0.00032 -0.00034 -0.00031 -0.00035 -0.00037 -0.00039 -0.00038 -0.00038 -0.00034 -0.00033 -0.00033 -0.00034 -0.00032 -0.00033 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00005 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00007 0.00001 -0.00004 -0.00004 0.00002 -0.00005 0.00012 0.00003 -0.00001 -0.00008 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00002 0.00003 -0.00018 0.00014 0.00004 -0.00013 -0.00002 -0.00002 0.00007 0.00004 0.00007 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00006 0.00009 -0.00015 0.00008 -0.00005 -0.00003 -0.00004 0.00008 -0.00004 0.00001 -0.00006 0.00004 0.00001 0.00005 -0.00014 0.00012 0.00001 -0.00007 0.00000 0.00004 -0.00006 -0.00002 -0.00002 0.00005 0.00012 0.00016 0.00022 0.00014 0.00017 0.00024 0.00007 0.00011 0.00017 0.00013 0.00011 0.00013 0.00018 0.00016 0.00018 0.00015 0.00013 0.00015 0.00015 0.00017 0.00016 0.00015 0.00018 0.00016 0.00021 0.00024 0.00022 0.00025 0.00026 0.00022 0.00022 0.00023 0.00019 0.00015 0.00017 0.00013 -0.00042 -0.00062 -0.00053 -0.00073 -0.00045 -0.00065 -0.00010 -0.00013 -0.00009 -0.00011 -0.00020 -0.00023 -0.00004 -0.00001 -0.00007 -0.00004 -0.00002 -0.00007 -0.00002 0.00001 -0.00004 -0.00027 -0.00025 -0.00030 -0.00025 -0.00023 -0.00028 -0.00024 -0.00022 -0.00028 0.00046 0.00039 0.00054 0.00066 0.00059 0.00073 0.00010 0.00000 -0.00011 -0.00021 -0.00007 -0.00005 -0.00005 -0.00002 0.00003 -0.00004 0.00000 -0.00007 -0.00108 -0.00128 -0.00116 -0.00101 -0.00121 -0.00109 -0.00093 -0.00093 -0.00099 -0.00077 -0.00077 -0.00083 -0.00077 -0.00077 -0.00083 2.39581 3.01432 2.94681 2.93358 2.92816 2.90813 2.84870 2.10447 2.91623 2.09459 2.09944 2.92994 2.09142 2.09210 2.87630 2.56827 2.08893 2.10094 2.08689 2.09057 2.08775 2.09098 2.09264 2.08763 2.57555 2.08020 2.06946 2.07273 2.82344 2.07777 2.89535 2.90379 2.09887 2.09966 2.08553 2.08754 2.08518 1.88469 1.93990 1.90963 1.92776 1.89370 1.90745 1.93335 1.95471 1.84106 1.96734 1.86592 1.89434 1.98687 1.89474 1.89439 1.92329 1.89971 1.86048 1.92851 1.92306 1.91740 1.91292 1.91621 1.86472 1.99295 2.16204 2.12796 1.94960 1.93319 1.88711 1.92240 1.90046 1.86864 1.95657 1.92053 1.94326 1.88700 1.87980 1.87373 1.92514 1.94094 1.94734 1.88155 1.88421 1.88227 2.19408 2.05260 2.03646 2.13884 2.10972 2.03456 2.12967 2.10681 2.04656 2.13362 2.12555 2.02401 1.98805 1.88175 1.87884 1.93756 1.93628 1.83364 1.93375 1.93517 1.93391 1.89584 1.86612 1.89712 0.94268 -3.12777 -1.07026 -1.17437 1.03837 3.09587 3.00066 -1.06979 0.98772 -0.98594 -3.13493 1.13250 1.13863 -1.01036 -3.02612 -3.05412 1.08007 -0.93569 0.87107 2.97168 -1.23616 -1.22056 0.88005 2.95541 2.98051 -1.20207 0.87328 -3.09705 -1.01040 1.09200 -1.04471 1.04193 -3.13885 1.05837 -3.13818 -1.03577 -0.95938 2.20484 3.11807 -0.00089 1.03800 -2.08096 2.08592 -1.06640 -2.00303 1.12784 0.06045 -3.09186 0.98114 -1.13533 3.09800 3.11447 0.99801 -1.05185 -1.13433 3.03239 0.98253 -0.91526 -3.06523 1.17555 1.20722 -0.94276 -2.98516 -3.03282 1.10039 -0.94202 0.93912 3.09521 -1.14381 -2.22460 -0.06852 1.97565 0.00342 3.13275 -3.11385 0.01548 3.12596 0.00293 -0.00500 -3.12803 0.03125 -3.10745 -3.12830 0.01619 -0.02919 -2.18771 2.12551 3.10952 0.95100 -1.01896 -1.04363 3.13305 1.02480 1.08436 -1.02215 -3.13039 3.11636 1.00985 -1.09839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003998 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.975383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 13 3 4 8 9 6 10 16 5 17 18 7 19 20 7 11 21 22 23 24 25 26 27 28 12 29 30 31 13 32 14 15 33 34 35 36 37 1.2678 1.5951 1.5594 1.5524 1.5495 1.5389 1.5075 1.1137 1.5432 1.1084 1.111 1.5504 1.1067 1.1071 1.5221 1.3591 1.1054 1.1118 1.1043 1.1063 1.1048 1.1065 1.1074 1.1047 1.3629 1.1008 1.0951 1.0968 1.4941 1.0995 1.5322 1.5366 1.1107 1.1111 1.1036 1.1047 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 3 3 3 4 4 8 2 2 2 6 6 10 2 2 2 5 5 17 4 4 4 7 7 19 3 3 7 5 5 5 6 6 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 12 6 6 30 10 10 13 1 1 12 13 13 13 15 15 33 14 14 14 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 8 9 8 9 9 6 10 16 10 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 11 11 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 31 13 32 32 12 14 14 15 33 34 33 34 34 35 36 37 36 37 37 107.9855 111.144 109.4136 110.4551 108.503 109.2881 110.7757 111.9899 105.4834 112.721 106.9137 108.5386 113.8388 108.5615 108.5421 110.1952 108.8449 106.597 110.4953 110.1812 109.8594 109.6044 109.7915 106.8387 114.1978 123.8682 121.9207 111.7114 110.7649 108.1246 110.1413 108.8857 107.0616 112.1039 110.0398 111.3401 108.1146 107.705 107.3569 110.3008 111.2084 111.5758 107.8048 107.956 107.8468 125.7081 117.6001 116.6892 122.5422 120.8808 116.5736 122.0235 120.7069 117.2616 122.2466 121.7885 115.9647 113.9066 107.8133 107.6572 111.0067 110.9397 105.0641 110.7955 110.8749 110.8084 108.6247 106.9218 108.694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 10 10 16 16 2 2 6 6 16 16 2 2 2 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 11 11 11 3 3 7 7 3 3 29 29 10 10 32 32 1 1 1 12 12 12 13 13 13 33 33 33 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 10 16 6 10 16 6 10 16 5 17 18 5 17 18 5 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 11 7 11 7 11 12 29 12 29 12 29 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 30 31 30 31 13 32 13 32 1 14 1 14 15 33 34 15 33 34 35 36 37 35 36 37 35 36 54.0048 -179.217 -61.3342 -67.2942 59.4839 177.3667 171.9212 -61.3006 56.5822 -56.4974 -179.6245 64.8802 65.2285 -57.8987 -173.394 -174.9969 61.8759 -53.6194 49.8998 170.2545 -70.8358 -69.9415 50.4132 169.3229 170.7582 -68.8871 50.0226 -177.4621 -57.907 62.5541 -59.8699 59.6852 -179.8537 60.6313 -179.8137 -59.3525 -54.9443 126.3636 178.6827 -0.0094 59.4992 -119.1929 119.5201 -61.0924 -114.7602 64.6272 3.4749 -177.1376 56.2174 -65.0488 177.506 178.4488 57.1826 -60.2626 -64.9915 173.7422 56.297 -52.425 -175.6105 67.3713 69.1826 -54.0029 -171.021 -173.7539 63.0607 -53.9575 53.7813 177.32 -65.5662 -127.4982 -3.9595 113.1544 0.1901 179.4934 -178.4043 0.8989 179.1086 0.1708 -0.2838 -179.2216 1.789 -178.041 -179.2384 0.9316 -1.6108 -125.2731 121.8492 178.2201 54.5578 -58.3199 -59.7421 179.5638 58.7737 62.1732 -58.5209 -179.311 178.5984 57.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 184.14919999999995 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2.173337 3.322610 2.810917 3.506680 2.685845 4.187409 4.680443 4.980467 6.415687 7.396259 8.835220 2.512955 1.779425 0.000000 7.293373 2.897049 3.461536 2.187425 1.106739 2.865855 2.186363 2.838008 4.314313 4.679888 3.700144 5.949719 7.168847 8.501292 9.738018 4.049848 2.513024 3.093892 0.000000 8.301234 3.547747 4.002201 2.183573 1.107103 3.493624 2.189046 4.129754 4.702866 5.463838 4.563771 6.537009 7.926730 9.080307 10.457319 4.117789 2.528006 2.482901 1.777757 0.000000 7.297638 4.031234 3.517998 3.507290 2.200244 2.167346 1.105425 4.469886 5.471827 4.700776 2.624965 5.713346 6.971520 8.109588 9.394242 3.795185 4.358773 3.831191 2.498345 2.558781 0.000000 7.023722 3.459861 2.858154 2.822725 2.170799 2.155979 1.111785 4.483435 4.587689 4.228123 3.186601 5.001015 6.425553 7.377617 8.802843 2.615562 3.826124 2.636028 3.085741 2.462618 1.783032 0.000000 5.391159 2.218040 2.787063 2.910467 2.907829 2.756946 3.329963 1.104348 3.505596 3.300065 3.231369 4.654487 5.557183 7.030848 8.065338 3.812550 3.250835 3.925390 2.349920 3.931981 3.843338 4.273356 0.000000 6.120370 2.193356 3.553261 2.722562 3.383147 4.059712 4.350041 1.106291 2.844982 4.117648 4.849355 5.325706 6.232457 7.625800 8.672404 4.345626 2.464622 3.723474 2.965695 4.196660 5.055880 5.089930 1.789743 0.000000 4.386107 2.208787 2.943987 3.520727 4.182919 3.690880 4.578378 1.104798 2.710440 2.842342 4.188805 3.981713 4.641085 6.089469 7.016662 3.893790 3.726296 4.350866 3.896130 5.207741 5.310906 5.298185 1.783887 1.781487 0.000000 6.080253 2.194322 3.539638 2.760368 4.235303 4.754222 5.041558 2.777824 1.106509 4.069283 5.862156 4.767254 5.779544 6.823870 8.011991 3.721646 2.527733 3.010812 4.509537 4.876343 6.064268 5.262922 3.831490 2.644095 3.017182 0.000000 5.610065 2.206525 2.798332 2.772974 4.197412 4.181992 4.533923 3.507710 1.107382 3.388593 5.349136 3.751089 4.962832 5.783940 7.145200 2.477984 3.124477 2.466714 4.819291 4.830151 5.636151 4.433294 4.380285 3.849129 3.753140 1.788857 0.000000 4.361779 2.209157 2.841460 3.505153 4.785605 4.298615 5.088894 2.785926 1.104736 2.730137 5.170191 3.190954 4.039039 5.087675 6.232014 3.106507 3.771123 3.720689 5.059615 5.657341 6.108695 5.317657 3.766257 3.237202 2.507715 1.788436 1.787902 0.000000 2.537782 2.929398 2.240965 4.354605 4.762298 2.932873 4.358911 2.827248 3.502712 1.100789 2.968422 2.101667 2.664727 4.174639 5.148986 3.122233 5.056404 4.859650 4.758722 5.855794 5.023962 4.902611 2.930249 3.885576 2.337028 4.371224 4.106476 3.046466 0.000000 4.018010 4.052542 2.828099 4.902728 4.562609 2.155844 3.533343 4.081988 5.176625 2.550501 1.095123 3.334762 3.998659 5.244162 6.214573 3.557068 5.828668 5.357851 4.554730 5.541085 3.719634 4.127438 3.542900 5.143417 4.113236 6.083231 5.565585 5.099729 2.421560 0.000000 5.876095 4.576890 3.556809 4.855859 3.957017 2.140189 2.749330 4.645678 5.976564 3.986684 1.096845 4.891710 5.776274 6.948536 7.997382 4.145710 5.777408 5.318644 3.904249 4.708602 2.386253 3.440446 3.845859 5.534280 5.061136 6.767023 6.303800 6.210285 4.003023 1.864685 0.000000 3.369307 3.974984 2.818069 5.026146 5.706915 3.877009 4.988308 4.948108 3.869263 2.144054 4.292449 1.099520 2.224034 2.698454 4.218184 2.458590 5.905463 4.820586 6.270651 6.562483 5.832376 4.826277 5.325199 5.891700 4.763380 4.954055 3.593630 3.528974 3.093699 3.969424 5.292971 0.000000 3.169540 6.403242 5.177904 7.574810 8.120401 5.932979 7.209003 7.072681 6.263175 4.062075 5.829272 2.767002 2.149943 1.110676 2.195109 4.997366 8.451679 7.429313 8.570801 9.016470 7.860647 7.088847 7.328589 8.072316 6.621097 7.299088 6.073774 5.645796 4.546190 5.124687 6.689050 2.617957 0.000000 3.150038 6.090167 5.227406 7.348101 8.198747 6.353077 7.584873 6.768336 5.543654 4.097692 6.532441 2.792614 2.148182 1.111078 2.194565 5.028677 8.062155 7.182640 8.652121 9.098245 8.407607 7.478741 7.272535 7.632618 6.211840 6.456700 5.338184 4.777373 4.576631 5.894291 7.529400 2.654128 1.763392 0.000000 2.816735 7.716612 6.661561 9.107868 9.606145 7.322043 8.781563 7.916413 7.611196 5.236041 6.904465 4.234674 2.840647 2.187102 1.103616 6.844392 9.885417 9.214518 9.802522 10.621136 9.331585 8.926034 8.092124 8.889418 7.184792 8.537544 7.729319 6.759816 5.177121 5.928801 7.701697 4.656480 2.560067 3.112880 0.000000 3.935129 8.289969 7.301719 9.626181 10.313472 8.178537 9.541036 8.724379 7.896932 5.980646 7.996166 4.747457 3.525245 2.188921 1.104695 7.248263 10.374273 9.555734 10.655577 11.267584 10.210874 9.513061 9.073283 9.641446 8.025939 8.795709 7.813144 7.040569 6.164692 7.137051 8.866210 4.830715 2.538571 2.533893 1.793610 0.000000 2.784589 7.451308 6.694968 8.913788 9.667086 7.662598 9.089252 7.636201 7.022463 5.257639 7.504545 4.247123 2.833372 2.187132 1.103438 6.863801 9.546936 9.011649 9.867276 10.685752 9.793942 9.236602 8.032748 8.481816 6.798579 7.819981 7.158966 6.043523 5.195812 6.602166 8.439563 4.675226 3.113155 2.563989 1.773259 1.794245 0.000000 1.1592952 0.2766483 0.2521772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8267 LenP2D= 27188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.35D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.609975182247 -620.757983553474 -0.148008371227 -620.919401583517 -0.161418030043 -618.284335574062 2.635066009454 -620.671229628411 -2.386894054348 -620.999282918281 -0.328053289870 -621.016572671163 -0.017289752883 -621.019032117771 -0.002459446607 -621.019293575396 -0.000261457625 -621.019294556778 -0.000000981382 -621.019298082200 -0.000003525422 -621.019256591419 0.000041490781 -621.019257006963 -0.000000415544 -621.019256971504 0.000000035459 -621.019257016871 -0.000000045367 -621.019257020388 -0.000000003517 -621.019257020449 -0.000000000061 -621.019257020520 -0.000000000071 -621.019257020510 0.000000000010 -621.019257021 19 6.184210199983e+02 -3.460338579424e+03 1.212339354524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.89751548e-01 2.53780050e-01 1.11758792e+00 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010300308 -0.002120785 -0.052881546 -0.006646515 0.013308750 -0.003688254 0.001510388 -0.005530575 0.002269348 0.001870470 -0.005025101 0.000016342 -0.005379010 0.004633780 0.001204304 -0.006931949 0.003353630 0.001643524 0.000907116 -0.002142619 -0.001270145 0.001560408 -0.003629294 0.000105279 0.001578747 -0.002853877 0.000054483 -0.025809318 0.000540819 -0.004019385 0.006957043 -0.005155256 -0.006778504 0.018633460 0.000425980 0.001173181 -0.012421264 0.001859849 0.046048661 0.005230233 0.000011174 -0.007745785 0.006190913 -0.000085900 -0.000758162 -0.000646463 0.003204897 0.007851967 -0.000968561 0.006596861 -0.003255820 0.002680909 0.001259539 0.007654893 -0.001053037 -0.001356241 -0.006572781 -0.006894659 0.000261204 0.003284819 0.000191530 -0.006467679 -0.001990669 0.000157800 0.001610411 0.009251315 -0.002110252 -0.006386589 -0.002285611 -0.003815217 0.005239937 0.000315724 0.006099020 0.000750765 -0.002757524 -0.004993874 0.004072126 -0.001533487 0.001633437 -0.000193543 0.007307288 0.005997445 0.000049892 -0.002563793 0.004139970 -0.000630126 -0.007764391 0.007769423 -0.000108255 -0.003600467 -0.004003003 -0.006101730 -0.000680280 -0.001471765 0.000129571 0.009406381 -0.003697359 -0.003927867 0.008484543 -0.004030782 0.004233884 0.008320801 0.000858533 -0.003519799 -0.004176647 0.005911041 0.000322171 0.004339114 0.000694835 0.003369997 -0.004408717 0.052881546 0.008617069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.027510307751 -621.027516296414 -0.000005988664 -621.027516292520 0.000000003894 -621.027516301810 -0.000000009290 -621.027516307431 -0.000000005621 -621.027516307619 -0.000000000188 -621.027516307682 -0.000000000062 -621.027516307663 0.000000000019 -621.027516308 8 6.176472936549e+02 -3.443283653838e+03 1.204291944810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|36 H 1S|2S|37 H 1S|2S 1.13254 0.85916 0.97617 0.86716 1.34103 0.96157 1.06166 0.45754 0.36166 0.21810 1.17443 0.81401 0.72512 0.50063 0.84918 0.83789 0.85587 -0.02066 -0.03234 -0.05943 1.17430 0.81389 0.72018 0.68097 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0.24200 0.17614 0.51195 0.27439 0.51396 0.27405 0.51377 0.29279 0.51495 0.26384 0.51465 0.27919 0.51404 0.26505 0.51069 0.28793 0.51131 0.25136 0.51073 0.27619 0.51194 0.26062 0.51045 0.27681 0.51121 0.28370 0.51068 0.25502 0.51064 0.19476 0.51351 0.24585 0.51335 0.26760 0.51400 0.25868 0.50738 0.26373 0.50709 0.26480 0.50883 0.26181 0.51102 0.28149 0.50870 0.26046 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 36 37 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.236600 0.355300 -0.327757 -0.459025 -0.420587 0.529558 -0.584812 -0.774936 -0.756027 -0.115735 -0.771758 -0.369778 0.195884 -0.488736 -0.680003 0.213660 0.211990 0.193441 0.221206 0.206154 0.220918 0.201385 0.237329 0.213077 0.227442 0.212730 0.205091 0.234300 0.294598 0.240645 0.219042 0.227316 0.228891 0.228103 0.229359 0.207496 0.230838 0.00000 -8.43221726e-01 1.90928736e-01 1.16503224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1433 0.4853 2.9612 3.6875 -90.9897 -92.9047 -95.1943 -0.0271 8.5726 0.3724 2.0399 0.1249 -2.1648 -0.0271 8.5726 0.3724 -3.0080 -15.4123 8.9808 -1.5372 -6.0171 33.2286 -6.8695 -3.1120 -7.6743 1.3631 -4703.9395 -993.4236 -486.3923 28.3632 98.8040 27.9924 9.4801 9.0520 -0.6250 -932.2131 -906.7007 -251.2271 -6.4226 2.5890 6.0272 0 -621.0275163 2.674E-9 1.158E-5 1.516622,0.0928231,-1.6094451,-0.0201531,6.3735334,0.276856 C01 [X(C14H22O1)] -0.8432217 0.1909287 1.1650322 @ 0.000008375 0.000014873 -0.000010527 -0.000000686 -0.000011382 -0.000004194 0.000020299 0.000015429 0.000007742 -0.000010507 -0.000012554 0.000004379 -0.000002726 0.000008383 -0.000017631 0.000013296 -0.000026780 -0.000020489 0.000014039 -0.000031816 0.000009076 -0.000010188 0.000006276 -0.000000774 -0.000011143 0.000005097 0.000012705 -0.000022207 -0.000003527 0.000015443 0.000001479 0.000016900 -0.000018981 0.000001575 0.000000919 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AuxInfo=1/0/N:15,11,8,9,14,5,7,12,10,4,6,13,3,2,1/E:(3,4)/CRV:2.3,8.3,9.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s1s12;s13;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000168696 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,11,8,9,14,5,7,12,10,4,6,13,3,2,1/E:(3,4)/CRV:2.3,8.3,9.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s1s12;s13;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10115.inp" -scrdir="/scratch/" chk=000168696-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 000168696 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000104 0.000023 0.029445 0.007456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.931057e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.3169291356 194 448 194 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 37 37 37 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 0 0 184.14919999999995 AuxInfo=1/0/N:15,11,8,9,14,5,7,12,10,4,6,13,3,2,1/E:(3,4)/CRV:2.3,8.3,9.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s1s12;s13;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.199585 0.000000 4.401568 1.595113 0.000000 6.686286 1.559378 2.551889 0.000000 7.230226 2.599689 3.014808 1.543215 0.000000 5.180824 2.579537 1.538895 2.939217 2.542937 0.000000 6.668428 3.036169 2.570033 2.541817 1.550433 1.522073 0.000000 5.174529 1.552391 2.596292 2.556084 3.133134 3.139016 3.728048 0.000000 5.216705 1.549506 2.566792 2.523144 3.929235 3.927342 4.414520 2.529824 0.000000 2.894690 2.572496 1.507499 3.908343 4.428169 2.536303 3.905920 3.064454 3.046516 0.000000 4.932278 3.699331 2.558599 4.229811 3.653565 1.359087 2.520195 3.864215 5.011177 2.890456 0.000000 2.420969 3.665649 2.555089 4.940778 5.569106 3.598649 4.915913 4.327593 3.702769 1.362924 3.838440 0.000000 1.267795 4.900611 3.926270 6.295925 6.914634 4.841991 6.260774 5.255397 4.808168 2.499919 4.781730 1.494120 0.000000 2.449754 6.145088 5.118797 7.452744 8.130167 6.049751 7.390422 6.677511 5.855450 3.840938 6.004971 2.566006 1.532150 0.000000 2.841834 7.421143 6.461646 8.810121 9.466018 7.322683 8.734179 7.746725 7.112649 5.069311 7.107747 3.929495 2.572344 1.536643 0.000000 4.893530 2.175563 1.113657 2.731290 3.327015 2.146071 2.783015 3.516666 2.712147 2.140172 3.232269 2.658352 4.149033 5.073172 6.534761 0.000000 7.363283 2.181887 3.518088 1.108411 2.188857 3.959660 3.508033 2.760617 2.754380 4.735254 5.187587 5.776228 7.056759 8.233119 9.545268 3.739687 0.000000 6.998046 2.183528 2.799910 1.110987 2.173337 3.322610 2.810916 3.506680 2.685845 4.187408 4.680443 4.980467 6.415687 7.396258 8.835220 2.512955 1.779425 0.000000 7.293373 2.897049 3.461536 2.187425 1.106739 2.865856 2.186363 2.838008 4.314313 4.679888 3.700144 5.949719 7.168847 8.501292 9.738018 4.049849 2.513024 3.093891 0.000000 8.301235 3.547748 4.002202 2.183573 1.107104 3.493625 2.189046 4.129755 4.702867 5.463837 4.563771 6.537010 7.926731 9.080307 10.457320 4.117789 2.528006 2.482901 1.777757 0.000000 7.297638 4.031234 3.517997 3.507290 2.200243 2.167345 1.105425 4.469886 5.471826 4.700775 2.624964 5.713346 6.971520 8.109588 9.394241 3.795184 4.358773 3.831190 2.498345 2.558782 0.000000 7.023722 3.459861 2.858154 2.822725 2.170799 2.155979 1.111785 4.483435 4.587689 4.228122 3.186601 5.001015 6.425553 7.377617 8.802842 2.615562 3.826124 2.636027 3.085741 2.462619 1.783031 0.000000 5.391158 2.218040 2.787063 2.910467 2.907829 2.756946 3.329963 1.104348 3.505595 3.300063 3.231368 4.654487 5.557183 7.030847 8.065337 3.812550 3.250835 3.925390 2.349920 3.931981 3.843338 4.273355 0.000000 6.120370 2.193356 3.553261 2.722562 3.383147 4.059713 4.350041 1.106291 2.844982 4.117647 4.849354 5.325707 6.232457 7.625800 8.672404 4.345627 2.464622 3.723475 2.965695 4.196660 5.055880 5.089930 1.789744 0.000000 4.386107 2.208788 2.943987 3.520727 4.182919 3.690881 4.578378 1.104798 2.710439 2.842342 4.188805 3.981714 4.641085 6.089469 7.016662 3.893790 3.726296 4.350866 3.896130 5.207741 5.310906 5.298185 1.783888 1.781487 0.000000 6.080253 2.194322 3.539638 2.760368 4.235303 4.754223 5.041557 2.777824 1.106510 4.069283 5.862156 4.767255 5.779544 6.823871 8.011991 3.721647 2.527732 3.010812 4.509537 4.876343 6.064267 5.262922 3.831490 2.644095 3.017182 0.000000 5.610065 2.206526 2.798332 2.772974 4.197412 4.181993 4.533923 3.507710 1.107383 3.388593 5.349136 3.751089 4.962832 5.783940 7.145199 2.477984 3.124477 2.466714 4.819291 4.830152 5.636151 4.433295 4.380286 3.849130 3.753140 1.788857 0.000000 4.361780 2.209156 2.841460 3.505152 4.785605 4.298615 5.088893 2.785925 1.104735 2.730136 5.170191 3.190954 4.039039 5.087675 6.232014 3.106507 3.771123 3.720688 5.059614 5.657340 6.108693 5.317656 3.766256 3.237202 2.507715 1.788437 1.787901 0.000000 2.537782 2.929398 2.240965 4.354605 4.762298 2.932873 4.358911 2.827247 3.502711 1.100789 2.968422 2.101668 2.664728 4.174639 5.148987 3.122233 5.056404 4.859649 4.758722 5.855795 5.023962 4.902611 2.930249 3.885576 2.337028 4.371224 4.106476 3.046466 0.000000 4.018010 4.052542 2.828099 4.902727 4.562608 2.155843 3.533343 4.081987 5.176624 2.550501 1.095122 3.334762 3.998660 5.244162 6.214573 3.557068 5.828667 5.357851 4.554729 5.541085 3.719634 4.127437 3.542899 5.143416 4.113236 6.083231 5.565585 5.099728 2.421560 0.000000 5.876095 4.576890 3.556809 4.855859 3.957017 2.140188 2.749331 4.645678 5.976564 3.986683 1.096844 4.891710 5.776274 6.948536 7.997382 4.145710 5.777409 5.318643 3.904250 4.708603 2.386254 3.440446 3.845858 5.534280 5.061136 6.767023 6.303801 6.210284 4.003023 1.864684 0.000000 3.369307 3.974984 2.818069 5.026145 5.706914 3.877009 4.988308 4.948107 3.869263 2.144054 4.292449 1.099519 2.224034 2.698454 4.218184 2.458590 5.905463 4.820585 6.270651 6.562483 5.832375 4.826277 5.325198 5.891700 4.763380 4.954055 3.593630 3.528973 3.093699 3.969424 5.292971 0.000000 3.169540 6.403241 5.177904 7.574810 8.120401 5.932979 7.209003 7.072681 6.263175 4.062076 5.829272 2.767002 2.149943 1.110675 2.195109 4.997366 8.451679 7.429312 8.570801 9.016471 7.860647 7.088847 7.328588 8.072316 6.621097 7.299088 6.073774 5.645796 4.546190 5.124687 6.689050 2.617958 0.000000 3.150038 6.090167 5.227406 7.348101 8.198747 6.353077 7.584873 6.768336 5.543654 4.097693 6.532442 2.792614 2.148182 1.111079 2.194565 5.028678 8.062156 7.182640 8.652121 9.098245 8.407607 7.478741 7.272534 7.632618 6.211840 6.456701 5.338184 4.777373 4.576631 5.894292 7.529400 2.654128 1.763392 0.000000 2.816735 7.716611 6.661560 9.107868 9.606145 7.322043 8.781563 7.916412 7.611196 5.236042 6.904465 4.234674 2.840647 2.187102 1.103616 6.844391 9.885417 9.214518 9.802522 10.621136 9.331585 8.926034 8.092124 8.889418 7.184792 8.537545 7.729318 6.759816 5.177121 5.928801 7.701697 4.656480 2.560066 3.112879 0.000000 3.935129 8.289968 7.301718 9.626181 10.313471 8.178536 9.541036 8.724379 7.896932 5.980647 7.996166 4.747457 3.525245 2.188921 1.104695 7.248263 10.374273 9.555733 10.655577 11.267585 10.210874 9.513061 9.073283 9.641446 8.025939 8.795709 7.813143 7.040569 6.164692 7.137051 8.866210 4.830715 2.538570 2.533893 1.793610 0.000000 2.784589 7.451308 6.694968 8.913787 9.667085 7.662597 9.089252 7.636200 7.022463 5.257639 7.504545 4.247122 2.833371 2.187131 1.103438 6.863801 9.546936 9.011649 9.867275 10.685752 9.793941 9.236602 8.032747 8.481816 6.798579 7.819981 7.158966 6.043524 5.195812 6.602166 8.439562 4.675226 3.113154 2.563989 1.773258 1.794245 0.000000 C14H22O 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 0 0 184.14919999999995 AuxInfo=1/0/N:15,11,8,9,14,5,7,12,10,4,6,13,3,2,1/E:(3,4)/CRV:2.3,8.3,9.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s1s12;s13;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1592953 0.2766483 0.2521772 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= 9045 NPrTT= 44932 LenC2= 8267 LenP2D= 27188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.35D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.636739233571 -620.774371671795 -0.137632438223 -620.894445185791 -0.120073513997 -618.320733943206 2.573711242586 -620.691930547066 -2.371196603861 -621.006359447052 -0.314428899986 -621.022134822763 -0.015775375711 -621.027073546587 -0.004938723824 -621.027523210077 -0.000449663490 -621.027526023019 -0.000002812942 -621.027532258693 -0.000006235674 -621.027545096298 -0.000012837605 -621.027545540380 -0.000000444082 -621.027545410056 0.000000130324 -621.027545572363 -0.000000162306 -621.027545579433 -0.000000007070 -621.027545579578 -0.000000000145 -621.027545579646 -0.000000000068 -621.027545579648 -0.000000000002 -621.027545580 19 6.176471638031e+02 -3.443283543299e+03 1.204291904780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616161. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.68D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 6.76D+01 2.01D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.32D-01 3.51D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 4.97D-05 6.69D-04. 47 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.92D-09 5.59D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.53D-13 4.28D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 2.00D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.24D-15 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.070 1.821 138.597 1.254 7.005 129.208 297.801 10.894 224.167 8.894 21.901 252.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2319.300S Fri Sep 8 16:22:55 2017 -18.74329 -9.97905 -9.91980 -9.91789 -9.91533 -9.91289 -9.90652 -9.90293 -9.89796 -9.89496 -9.89357 -9.88388 -9.88156 -9.87944 -9.87932 -0.93655 -0.77829 -0.72411 -0.71345 -0.70082 -0.67570 -0.62645 -0.61550 -0.60595 -0.58836 -0.54744 -0.51223 -0.49111 -0.47350 -0.45731 -0.43121 -0.41452 -0.40977 -0.40669 -0.40563 -0.39467 -0.38390 -0.36619 -0.35846 -0.35117 -0.34679 -0.33911 -0.33053 -0.32611 -0.32166 -0.31682 -0.30899 -0.30816 -0.29698 -0.29447 -0.29311 -0.28752 -0.27385 -0.26224 -0.23151 -0.21449 -0.19356 -0.08839 -0.02019 0.01703 0.08067 0.08592 0.09282 0.09985 0.10359 0.10645 0.11364 0.12028 0.12623 0.13035 0.13647 0.13952 0.14485 0.15428 0.15478 0.16323 0.16470 0.17088 0.17185 0.17695 0.18062 0.18468 0.19183 0.19502 0.19624 0.20059 0.20424 0.21105 0.21714 0.22379 0.23466 0.24083 0.24664 0.25249 0.25424 0.26759 0.27217 0.27781 0.28338 0.28508 0.29686 0.31611 0.31676 0.32736 0.33865 0.34708 0.34755 0.35918 0.37039 0.37370 0.38421 0.39104 0.40083 0.40649 0.41584 0.43230 0.43643 0.45444 0.45682 0.46976 0.47399 0.48790 0.49148 0.50843 0.51988 0.52463 0.53207 0.54720 0.55530 0.56476 0.57171 0.59624 0.61475 0.63217 0.66069 0.67173 0.67952 0.71827 0.75166 0.77372 0.79224 0.81998 0.83450 0.87922 0.88847 0.89768 0.92667 0.93573 0.94857 0.96180 0.98192 0.98297 1.00612 1.03632 1.04828 1.07056 1.07310 1.08750 1.09253 1.09726 1.10904 1.11807 1.14541 1.15185 1.16318 1.17466 1.18598 1.19610 1.24467 1.25158 1.29673 1.31348 1.34803 1.36867 1.37379 1.41480 1.44177 1.53503 1.66037 22.38219 22.45216 22.53973 22.54757 22.57775 22.59987 22.65445 22.65753 22.66149 22.67059 22.67841 22.71747 22.73212 22.76062 41.54657 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 36 37 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.236600 0.355327 -0.327851 -0.458992 -0.420626 0.529482 -0.584755 -0.774918 -0.756039 -0.115697 -0.771747 -0.369774 0.195884 -0.488737 -0.679999 0.213691 0.211986 0.193438 0.221217 0.206163 0.220913 0.201387 0.237328 0.213075 0.227442 0.212732 0.205090 0.234308 0.294579 0.240649 0.219045 0.227314 0.228891 0.228103 0.229359 0.207495 0.230836 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 C C C C C C C C C C C C C C -0.236600 0.355327 -0.114160 -0.053568 0.006754 0.529482 -0.162455 -0.097073 -0.103909 0.178882 -0.312053 -0.142460 0.195884 -0.031744 -0.012308 0.00000 -8.48549506e-01 -1.78181176e-01 -1.16323336e+00 2.01070483e+02 1.82063757e+00 1.38596746e+02 1.25404921e+00 7.00499496e+00 1.29207980e+02 -8.9203 -0.0006 -0.0005 -0.0001 8.7975 16.0551 29.0748 45.6764 53.7131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3211 45.4881 53.4257 67.3392 98.1423 122.0550 134.1634 176.3561 193.6659 203.3768 220.8677 244.2993 266.1923 284.2370 288.5413 323.9959 362.8261 372.0888 404.2024 426.8306 441.6074 455.6102 491.3285 542.6497 555.0789 592.7506 644.4000 693.4979 752.9022 778.6593 816.3669 828.1616 851.0044 876.4559 888.1178 903.7092 930.8601 938.2116 942.8354 965.2554 986.2707 996.7036 1008.1458 1026.0627 1032.7121 1042.2435 1067.5323 1076.3710 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