Gaussian 09 GINC-KIMIK2068 CBGUSER 000273662 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,8,9,10,13,5,7,6,14,4,3,1,2/CRV:10.3,14.1/rA:32OO1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s6;s5;s5;s7;s8s10;s9;s3s12;s2s3s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20454.inp" -scrdir="/scratch/" chk=000273662.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273662 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 7 30 14 6 13 14 14 31 32 6 8 9 15 7 16 10 17 11 18 19 12 20 21 11 22 23 24 25 13 26 27 28 29 1.4503 0.9723 1.2274 1.4821 1.4907 1.4089 1.4207 1.0156 1.019 1.5548 1.5386 1.538 1.1218 1.5537 1.1262 1.5341 1.109 1.5325 1.1082 1.1069 1.5312 1.1059 1.1061 1.53 1.1053 1.1096 1.1076 1.1072 1.5329 1.1089 1.1061 1.119 1.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 13 14 14 31 6 6 6 8 8 9 3 3 3 5 5 7 1 1 1 6 6 10 5 5 5 11 11 18 5 5 5 12 12 20 7 7 7 11 11 22 8 8 8 10 10 24 9 9 9 13 13 26 3 3 3 12 12 28 2 2 3 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 30 13 14 14 31 32 32 8 9 15 9 15 15 5 7 16 7 16 16 6 10 17 10 17 17 11 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 3 4 4 110.9678 118.5888 123.4355 116.9395 113.7606 117.795 112.681 110.4474 112.2328 106.543 111.7598 107.9967 107.5896 110.2402 110.7983 108.5083 112.243 107.3444 107.5392 103.4695 107.6294 108.4886 112.8862 111.7869 112.0439 112.5757 109.3616 109.6259 109.6431 109.8499 105.5425 109.8696 110.5755 109.9374 110.3429 110.1126 105.9382 111.3444 110.1874 109.039 110.3603 110.2298 105.5112 110.9531 110.0824 109.897 110.137 109.808 105.8384 110.7254 110.1092 110.603 109.7896 109.5416 105.9611 111.0744 108.4521 109.379 110.2751 110.5192 107.0319 120.9613 120.6151 118.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 30 30 30 13 13 13 14 14 14 6 6 6 14 14 14 6 6 13 13 31 31 32 32 8 8 8 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 8 8 8 15 15 15 3 3 3 5 5 5 16 16 16 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 6 10 17 5 7 16 5 7 16 12 28 29 12 28 29 2 4 2 4 2 3 2 3 3 7 16 3 7 16 3 7 16 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 10 17 1 10 17 1 10 17 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 8 24 25 8 24 25 8 24 25 3 28 29 3 28 29 3 28 29 168.9754 -71.3072 50.1259 47.1108 -77.7528 164.4011 -144.9026 90.2338 -27.6123 -49.5549 -170.892 72.7045 141.6804 20.3432 -96.0603 177.5431 2.0206 -14.287 170.1905 10.3966 -174.0648 145.4951 -38.9663 -175.1374 -51.1043 66.8536 -49.6993 74.3338 -167.7083 67.8156 -168.1513 -50.1934 54.9568 -67.1826 177.5502 -70.7485 167.1121 51.8449 171.1011 48.9617 -66.3055 57.0128 -65.026 178.3473 -178.2704 59.6908 -56.9359 -59.877 178.0842 61.4575 -69.1309 174.8199 47.4144 167.1472 51.098 -76.3076 49.3048 -66.7444 165.8501 -166.5063 70.696 -44.6637 -52.9634 -175.7611 68.8792 74.3066 -48.4911 -163.8508 -57.6097 64.5652 -179.2438 64.3705 -173.4546 -57.2637 179.9229 -57.9022 58.2887 -58.3587 63.2441 -179.981 63.8184 -174.5788 -57.8039 -179.5881 -57.9853 58.7896 55.5668 -66.5763 177.2531 178.2652 56.1221 -60.0485 -65.5824 172.2745 56.1039 53.2605 173.5228 -68.3347 -68.5302 51.7321 169.8746 175.505 -64.2326 53.9098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6948 LenP2D= 23844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.47D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00467 0.00590 0.00606 0.00620 0.00910 0.01040 0.01590 0.01747 0.01891 0.02101 0.02549 0.02661 0.03419 0.03763 0.04038 0.04240 0.04309 0.04461 0.04628 0.04773 0.04877 0.04940 0.05065 0.05290 0.05363 0.05436 0.05681 0.05837 0.05967 0.06305 0.06722 0.07425 0.07609 0.07883 0.07910 0.07912 0.08176 0.08270 0.08365 0.09346 0.09360 0.11432 0.11732 0.12292 0.13728 0.15317 0.15793 0.16136 0.16445 0.16975 0.18114 0.19284 0.20572 0.24546 0.25178 0.25534 0.27221 0.27795 0.27955 0.28378 0.28656 0.28788 0.28980 0.29322 0.31092 0.31461 0.31776 0.32380 0.32452 0.32600 0.32691 0.32745 0.32799 0.32839 0.32898 0.32926 0.33002 0.33018 0.33058 0.33103 0.33396 0.38649 0.40460 0.41812 0.44889 0.45890 0.52285 0.53203 0.75805 RFO step: Lambda=-1.59421357D-06. 1 2 3 0.00088768 0.00000156 0.00000000 0.00000223 0.00000204 0.00000204 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.80585 1.86740 2.40696 2.79750 2.79311 2.66111 2.64077 1.92379 1.93986 2.95784 2.92933 2.92867 2.09774 2.93242 2.09264 2.91333 2.09928 2.92063 2.09670 2.09314 2.91640 2.09622 2.09282 2.92010 2.09563 2.09486 2.09382 2.09045 2.91038 2.09226 2.09195 2.08280 2.10359 1.92147 2.07052 2.15458 2.05762 2.00303 2.06485 2.08245 1.94153 1.96049 1.84283 1.96910 1.88637 1.85526 1.92911 1.96669 1.87292 1.96742 1.86802 1.85273 1.83181 1.91872 1.90570 1.96725 1.91811 1.91982 1.96634 1.90881 1.90214 1.89435 1.92651 1.86276 1.92171 1.93805 1.90329 1.90882 1.93058 1.86069 1.95001 1.91505 1.88361 1.93330 1.91174 1.86762 1.91556 1.92563 1.92400 1.92223 1.91632 1.85948 1.92117 1.91570 1.93456 1.90784 1.90645 1.87745 1.95687 1.85648 1.91609 1.94497 1.90282 1.88499 2.13461 2.13696 2.01159 2.99701 -1.16614 0.94146 0.81578 -1.40304 2.84694 -2.35926 1.70511 -0.32810 -0.87278 -3.00287 1.24503 2.30039 0.17030 -1.86499 2.85974 -0.27503 -0.31507 2.83335 -0.04415 3.09061 2.56374 -0.58469 -3.07656 -0.85815 1.17242 -0.85034 1.36807 -2.88455 1.16444 -2.90034 -0.86977 0.93803 -1.17025 3.08255 -1.28351 2.89139 0.86101 2.95349 0.84521 -1.18517 0.97566 -1.14105 3.09687 -3.09604 1.07043 -0.97483 -1.03158 3.13490 1.08963 -1.12537 3.06989 0.92173 2.95950 0.87157 -1.27659 0.91983 -1.16810 2.96693 -2.98132 1.15061 -0.87859 -0.94441 -3.09567 1.15832 1.20279 -0.94846 -2.97766 -1.00569 1.11561 -3.11858 1.11084 -3.05104 -1.00205 -3.13652 -1.01521 1.03378 -0.99987 1.10080 -3.11095 1.13422 -3.04830 -0.97686 -3.10474 -1.00408 1.06736 0.99659 -1.12675 3.11411 3.13747 1.01412 -1.02821 -1.08961 3.07023 1.02790 0.92993 3.00871 -1.19549 -1.17547 0.90331 2.98230 3.05778 -1.14662 0.93236 -0.00007 0.00029 0.00038 -0.00011 0.00010 0.00030 -0.00002 0.00017 0.00011 -0.00001 0.00003 0.00000 -0.00007 0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00005 0.00000 -0.00009 0.00004 0.00003 0.00001 -0.00002 0.00004 0.00007 -0.00006 0.00001 0.00003 -0.00022 -0.00002 0.00003 -0.00001 0.00002 -0.00007 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00009 -0.00009 0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00005 0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00011 0.00006 0.00005 0.00003 0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00013 0.00012 -0.00012 0.00012 0.00010 -0.00015 0.00007 -0.00018 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00006 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00005 -0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00032 0.00020 0.00088 -0.00027 0.00021 -0.00062 0.00003 0.00009 0.00005 0.00013 0.00001 0.00005 0.00003 -0.00048 0.00011 -0.00007 0.00004 0.00007 -0.00004 -0.00008 0.00016 -0.00001 -0.00005 0.00003 -0.00005 -0.00004 -0.00007 -0.00004 0.00004 0.00001 -0.00010 0.00005 0.00006 -0.00057 -0.00007 -0.00030 0.00029 -0.00047 -0.00033 -0.00005 0.00013 0.00008 -0.00014 0.00009 0.00000 -0.00019 -0.00004 0.00023 -0.00005 -0.00028 -0.00021 0.00034 0.00036 -0.00026 -0.00004 -0.00012 -0.00001 0.00008 0.00000 -0.00014 -0.00009 -0.00012 0.00002 0.00035 -0.00015 0.00009 -0.00017 0.00001 0.00006 0.00018 -0.00004 -0.00023 -0.00004 0.00011 -0.00012 0.00033 -0.00016 0.00000 -0.00002 0.00018 -0.00035 0.00035 0.00000 -0.00004 -0.00011 0.00009 -0.00026 0.00033 -0.00023 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0.00005 0.00029 0.00015 -0.00015 0.00007 -0.00002 -0.00022 0.00043 -0.00017 0.00010 0.00009 -0.00002 0.00009 0.00005 -0.00005 0.00013 0.00004 -0.00020 0.00015 0.00010 0.00009 -0.00001 0.00004 0.00018 -0.00007 -0.00006 0.00004 -0.00063 -0.00013 0.00042 -0.00028 0.00008 -0.00031 -0.00029 -0.00011 0.00005 0.00003 -0.00013 0.00004 0.00014 0.00008 -0.00031 0.00011 -0.00003 0.00014 0.00004 0.00021 -0.00022 0.00013 0.00023 -0.00050 0.00014 -0.00005 -0.00014 -0.00002 -0.00001 0.00013 0.00009 -0.00017 -0.00021 0.00002 0.00005 0.00027 0.00004 0.00050 -0.00044 -0.00021 -0.00024 0.00016 0.00022 0.00014 0.00002 0.00021 0.00003 -0.00034 -0.00007 0.00011 -0.00001 0.00005 -0.00011 -0.00003 -0.00002 0.00005 0.00044 0.00014 -0.00024 -0.00011 -0.00029 -0.00003 0.00033 -0.00031 0.00403 0.00431 0.00444 -0.00003 0.00019 0.00024 0.00040 0.00062 0.00068 0.00021 0.00018 0.00021 -0.00021 -0.00024 -0.00021 -0.00110 0.00039 -0.00066 0.00082 0.00082 -0.00067 -0.00021 -0.00170 0.00000 -0.00037 -0.00025 -0.00022 -0.00060 -0.00048 -0.00001 -0.00039 -0.00027 0.00078 0.00092 0.00089 0.00090 0.00104 0.00102 0.00078 0.00092 0.00090 0.00010 0.00030 0.00035 -0.00011 0.00008 0.00014 -0.00004 0.00015 0.00020 -0.00088 -0.00088 -0.00086 -0.00070 -0.00070 -0.00068 -0.00089 -0.00089 -0.00087 0.00108 0.00136 0.00145 0.00135 0.00162 0.00171 0.00097 0.00124 0.00133 -0.00001 0.00014 0.00019 -0.00022 -0.00007 -0.00002 -0.00004 0.00010 0.00016 0.00003 -0.00003 -0.00004 -0.00030 -0.00037 -0.00037 -0.00006 -0.00013 -0.00013 -0.00099 -0.00113 -0.00086 -0.00137 -0.00151 -0.00124 -0.00115 -0.00129 -0.00102 -0.00007 0.00036 -0.00021 -0.00006 0.00037 -0.00020 0.00005 0.00047 -0.00010 0.00000 0.00051 0.00057 -0.00031 0.00029 0.00044 0.00007 0.00038 0.00020 -0.00001 0.00007 0.00003 -0.00020 -0.00006 -0.00005 0.00003 0.00013 0.00005 0.00005 -0.00002 0.00010 0.00012 0.00000 -0.00017 0.00010 0.00006 0.00002 -0.00005 0.00008 0.00019 -0.00016 -0.00001 0.00010 -0.00120 -0.00020 0.00012 0.00001 -0.00039 -0.00065 -0.00035 0.00002 0.00012 -0.00011 -0.00004 0.00004 -0.00005 0.00004 -0.00007 0.00006 -0.00031 -0.00006 0.00038 0.00057 -0.00047 0.00009 0.00011 -0.00051 0.00022 -0.00005 -0.00028 -0.00011 -0.00013 0.00015 0.00044 -0.00032 -0.00012 -0.00015 0.00006 0.00033 0.00022 0.00046 -0.00067 -0.00025 -0.00013 0.00004 0.00055 -0.00002 0.00002 0.00019 0.00021 -0.00069 0.00028 0.00011 -0.00004 -0.00006 -0.00001 -0.00029 0.00030 -0.00017 0.00052 0.00008 0.00009 -0.00020 -0.00030 -0.00025 0.00005 0.00016 0.00151 0.00172 0.00176 0.00030 0.00073 0.00028 -0.00222 -0.00179 -0.00224 -0.00032 -0.00068 -0.00064 0.00206 0.00170 0.00173 -0.00052 0.00435 -0.00303 0.00184 0.00146 -0.00342 -0.00120 -0.00608 -0.00034 -0.00065 -0.00040 -0.00028 -0.00059 -0.00034 -0.00034 -0.00064 -0.00039 0.00059 0.00098 0.00067 0.00044 0.00083 0.00052 0.00050 0.00089 0.00058 -0.00002 0.00020 0.00009 0.00008 0.00030 0.00019 0.00007 0.00029 0.00018 -0.00042 -0.00027 -0.00026 -0.00017 -0.00001 0.00000 -0.00016 0.00000 0.00001 0.00004 0.00037 0.00021 0.00051 0.00084 0.00068 0.00010 0.00042 0.00026 0.00033 0.00060 0.00107 -0.00015 0.00012 0.00060 0.00039 0.00066 0.00114 -0.00009 -0.00006 0.00025 -0.00041 -0.00038 -0.00007 0.00009 0.00012 0.00043 -0.00078 -0.00093 -0.00099 -0.00141 -0.00156 -0.00162 -0.00079 -0.00094 -0.00100 0.00035 0.00096 0.00051 0.00034 0.00095 0.00050 0.00015 0.00076 0.00031 2.80585 1.86791 2.40752 2.79719 2.79340 2.66155 2.64085 1.92417 1.94006 2.95782 2.92941 2.92871 2.09755 2.93236 2.09259 2.91336 2.09942 2.92068 2.09674 2.09312 2.91650 2.09634 2.09282 2.91993 2.09574 2.09493 2.09384 2.09040 2.91046 2.09245 2.09179 2.08279 2.10369 1.92026 2.07032 2.15470 2.05763 2.00264 2.06420 2.08210 1.94155 1.96062 1.84272 1.96906 1.88641 1.85522 1.92916 1.96662 1.87298 1.96711 1.86796 1.85310 1.83238 1.91825 1.90579 1.96736 1.91761 1.92004 1.96629 1.90853 1.90204 1.89422 1.92666 1.86320 1.92139 1.93793 1.90313 1.90888 1.93091 1.86091 1.95047 1.91439 1.88336 1.93317 1.91178 1.86816 1.91555 1.92565 1.92419 1.92244 1.91563 1.85976 1.92128 1.91566 1.93450 1.90783 1.90616 1.87775 1.95669 1.85700 1.91616 1.94506 1.90262 1.88469 2.13435 2.13701 2.01175 2.99852 -1.16442 0.94322 0.81607 -1.40230 2.84722 -2.36149 1.70332 -0.33034 -0.87310 -3.00355 1.24439 2.30245 0.17200 -1.86325 2.85922 -0.27068 -0.31810 2.83519 -0.04268 3.08719 2.56254 -0.59077 -3.07690 -0.85880 1.17202 -0.85062 1.36748 -2.88489 1.16410 -2.90098 -0.87016 0.93862 -1.16927 3.08322 -1.28307 2.89222 0.86153 2.95399 0.84610 -1.18459 0.97564 -1.14086 3.09696 -3.09597 1.07072 -0.97464 -1.03151 3.13518 1.08982 -1.12579 3.06962 0.92147 2.95933 0.87156 -1.27659 0.91967 -1.16810 2.96694 -2.98127 1.15098 -0.87838 -0.94390 -3.09483 1.15900 1.20289 -0.94804 -2.97740 -1.00536 1.11621 -3.11751 1.11069 -3.05091 -1.00145 -3.13613 -1.01455 1.03491 -0.99995 1.10074 -3.11070 1.13381 -3.04869 -0.97694 -3.10465 -1.00396 1.06779 0.99581 -1.12769 3.11311 3.13606 1.01256 -1.02983 -1.09040 3.06928 1.02690 0.93028 3.00967 -1.19498 -1.17513 0.90426 2.98280 3.05793 -1.14586 0.93268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000060 0.005275 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.513498e-06 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 7 30 14 6 13 14 14 31 32 6 8 9 15 7 16 10 17 11 18 19 12 20 21 11 22 23 24 25 13 26 27 28 29 1.4848 0.9882 1.2737 1.4804 1.478 1.4082 1.3974 1.018 1.0265 1.5652 1.5501 1.5498 1.1101 1.5518 1.1074 1.5417 1.1109 1.5455 1.1095 1.1076 1.5433 1.1093 1.1075 1.5452 1.109 1.1086 1.108 1.1062 1.5401 1.1072 1.107 1.1022 1.1132 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 6 6 13 14 14 31 6 6 6 8 8 9 3 3 3 5 5 7 1 1 1 6 6 10 5 5 5 11 11 18 5 5 5 12 12 20 7 7 7 11 11 22 8 8 8 10 10 24 9 9 9 13 13 26 3 3 3 12 12 28 2 2 3 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 30 13 14 14 31 32 32 8 9 15 9 15 15 5 7 16 7 16 16 6 10 17 10 17 17 11 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 3 4 4 110.0919 118.6319 123.4484 117.8932 114.7652 118.3071 119.3158 111.2414 112.328 105.5862 112.8211 108.0811 106.2988 110.53 112.6832 107.3103 112.7248 107.0298 106.1535 104.955 109.9346 109.1884 112.7149 109.8998 109.9978 112.663 109.3668 108.9848 108.5382 110.3812 106.7284 110.1056 111.0423 109.0502 109.3673 110.6139 106.6096 111.7274 109.7244 107.9227 110.77 109.5349 107.0065 109.7538 110.3305 110.237 110.1356 109.7969 106.5404 110.0747 109.7616 110.8422 109.3114 109.2318 107.5698 112.1202 106.3682 109.7837 111.4384 109.0238 108.0022 122.3041 122.439 115.2557 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 D99 D100 D101 D102 D103 30 30 30 13 13 13 14 14 14 6 6 6 14 14 14 6 6 13 13 31 31 32 32 8 8 8 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 8 8 8 15 15 15 3 3 3 5 5 5 16 16 16 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 26 26 26 27 27 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 7 7 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 6 10 17 5 7 16 5 7 16 12 28 29 12 28 29 2 4 2 4 2 3 2 3 3 7 16 3 7 16 3 7 16 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 10 17 1 10 17 1 10 17 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 8 24 25 8 24 25 8 24 25 3 28 29 3 28 29 3 28 171.7162 -66.8151 53.9418 46.7406 -80.3881 163.1179 -135.1758 97.6955 -18.7985 -50.0064 -172.0519 71.335 131.8027 9.7572 -106.8558 163.8511 -15.7579 -18.052 162.339 -2.5293 177.0791 146.8912 -33.5004 -176.274 -49.1684 67.1746 -48.721 78.3846 -165.2724 66.7173 -166.1771 -49.8341 53.7452 -67.0503 176.6172 -73.5398 165.6646 49.3322 169.2225 48.427 -67.9054 55.9011 -65.3776 177.4376 -177.3902 61.3311 -55.8537 -59.1051 179.6163 62.4315 -64.479 175.8915 52.811 169.5667 49.9372 -73.1433 52.7024 -66.9271 169.9923 -170.8169 65.9252 -50.3394 -54.1108 -177.3688 66.3666 68.9151 -54.3429 -170.6075 -57.622 63.92 -178.6817 63.6465 -174.8115 -57.4132 -179.7093 -58.1673 59.231 -57.2881 63.0711 -178.2441 64.9858 -174.655 -55.9702 -177.8886 -57.5293 61.1555 57.1006 -64.5581 178.4251 179.7638 58.105 -58.9118 -62.4302 175.9111 58.8943 53.2809 172.3864 -68.4963 -67.3495 51.7559 170.8732 175.1978 -65.6967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 180.11919999999992 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13226 0.85956 0.93534 0.91609 1.24245 1.05887 1.16865 0.48158 0.29658 0.38519 1.13240 0.85932 0.96420 0.83674 1.09975 1.21787 1.10669 0.26632 0.41018 0.40095 1.15917 0.83112 0.81164 0.72663 0.93367 1.03414 1.11417 0.05481 0.21807 0.28810 1.15920 0.83118 0.83039 0.75420 1.00367 0.96410 1.15352 0.19675 0.23395 0.50838 1.17431 0.81407 0.71787 0.59755 0.86751 0.86289 0.89221 -0.02570 0.02949 0.10175 1.17436 0.81402 0.72441 0.62808 0.79534 0.89690 0.89677 0.01047 0.10396 0.11703 1.17445 0.81404 0.74400 0.54443 0.83608 0.77002 0.93709 0.04227 0.02409 0.21414 1.17427 0.81419 0.72046 0.65681 0.87457 0.90686 0.88645 0.10739 0.16796 0.14770 1.17426 0.81419 0.72180 0.63019 0.88430 0.89178 0.89558 0.12413 0.18548 0.16334 1.17428 0.81418 0.72469 0.62373 0.86590 0.88847 0.91820 0.08242 0.16544 0.17820 1.17426 0.81426 0.72196 0.62106 0.90006 0.87731 0.89281 0.16069 0.11129 0.14901 1.17427 0.81422 0.72300 0.62390 0.86377 0.88461 0.92126 0.06366 0.13030 0.19356 1.17431 0.81425 0.72944 0.63453 0.96428 0.81478 0.85272 0.18264 0.08350 0.13896 1.17447 0.81442 0.79348 0.14617 0.86978 0.84396 0.79155 0.10326 0.11443 0.13453 0.51175 0.26912 0.50654 0.23626 0.51929 0.24935 0.51451 0.27987 0.51440 0.28214 0.51705 0.28055 0.51579 0.26597 0.51583 0.28889 0.50960 0.27123 0.51550 0.27401 0.51439 0.27905 0.51170 0.27634 0.51392 0.28616 0.50050 0.23219 0.51585 0.28794 0.49471 0.15858 0.49722 0.19215 0.48798 0.17396 5.4917 1.5095 1.5189 5.8944 -99.7995 -75.3742 -82.0675 -3.1521 0.3936 2.0098 -14.0524 10.3728 3.6796 -3.1521 0.3936 2.0098 42.5468 24.9480 19.1173 -19.3389 21.5551 -2.3926 -3.4928 9.2244 11.2143 7.5009 -2239.1777 -1081.6045 -375.4449 -54.4693 20.8509 -17.8984 49.6919 -6.4791 43.1497 -476.9000 -397.9988 -225.2429 -11.4308 14.1185 8.8843 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 0 180.11919999999992 AuxInfo=1/0/N:11,12,8,9,10,13,5,7,6,14,4,3,1,2/CRV:10.3,14.1/rA:32OO1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s6;s5;s5;s7;s8s10;s9;s3s12;s2s3s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.431688 0.000000 2.917909 2.349988 0.000000 2.861808 2.341937 2.369616 0.000000 3.829509 4.667334 2.503326 4.222270 0.000000 2.408684 3.698307 1.480376 2.841263 1.565220 0.000000 1.484792 4.644063 2.524135 3.504927 2.595084 1.551767 0.000000 4.268146 6.081011 3.874069 5.214337 1.550137 2.571173 2.977339 0.000000 4.619145 4.961607 2.915577 5.131835 1.549788 2.587448 3.295308 2.582308 0.000000 2.478353 6.064132 3.892307 4.671432 3.005963 2.575320 1.541666 2.528004 3.869452 0.000000 3.850839 6.682728 4.363435 5.623656 2.576399 3.010040 2.555057 1.545531 3.234906 1.545249 0.000000 4.943177 3.975525 2.504175 4.820802 2.535338 2.999864 3.925326 3.933112 1.543290 4.925399 4.619435 0.000000 3.934459 2.814535 1.478049 3.703797 2.952866 2.544228 3.298519 4.408991 2.526925 4.645040 4.836484 1.540109 0.000000 3.269636 1.273707 1.408201 1.397436 3.720622 2.544134 3.468698 5.017563 4.275410 4.841140 5.539100 3.651406 2.472874 0.000000 4.527131 4.517101 2.751444 4.235649 1.110078 2.148461 3.497177 2.168716 2.144705 3.934915 3.507919 2.714904 3.272065 3.712188 0.000000 2.524113 3.828156 2.096033 2.424468 2.165977 1.107378 2.142528 2.833700 3.500632 2.827708 3.412778 3.897836 3.430240 2.614203 2.364404 0.000000 2.126724 4.829910 2.736022 4.150893 2.953765 2.194443 1.110893 3.465653 3.100949 2.186824 2.879279 3.634298 2.998457 3.820047 3.952087 3.069090 0.000000 4.392598 6.255077 4.228670 5.089422 2.185101 2.865151 3.366828 1.109524 3.518487 2.778931 2.170278 4.704556 5.043375 5.144761 2.421291 2.680149 4.114682 0.000000 5.342293 6.827281 4.672181 6.183904 2.178746 3.523398 3.992416 1.107642 2.737789 3.497568 2.192697 4.171410 4.976566 5.863458 2.542472 3.834836 4.315989 1.779154 0.000000 4.430818 5.450671 3.304611 5.506044 2.206095 2.895603 3.050562 2.862332 1.109270 3.548024 2.948001 2.178910 2.803565 4.709387 3.085294 3.921768 2.550797 3.909906 3.079076 0.000000 5.637908 5.855871 3.933231 6.089867 2.179165 3.535531 4.260995 2.787617 1.107474 4.572143 3.606310 2.193563 3.496341 5.239332 2.477805 4.315321 4.096005 3.725028 2.483188 1.777442 0.000000 2.777803 6.799103 4.697356 5.381055 4.023968 3.528446 2.181864 3.501895 4.672649 1.108962 2.198398 5.706781 5.334077 5.599775 5.005240 3.825836 2.485937 3.790366 4.359091 4.133735 5.370068 0.000000 2.624702 6.211544 4.222038 4.493572 3.383731 2.848041 2.158117 2.783135 4.554775 1.108554 2.182263 5.559367 5.234201 4.943024 4.090182 2.650694 3.081358 2.573017 3.795674 4.438840 5.214115 1.782641 0.000000 4.238428 6.883690 4.536571 6.125747 2.865055 3.405917 2.844307 2.192318 2.952980 2.189576 1.108000 4.351690 4.673804 5.834063 3.893284 4.079300 2.724608 3.094551 2.526764 2.344422 3.275919 2.529733 3.101549 0.000000 4.649981 7.717268 5.424367 6.506414 3.531298 4.021220 3.509660 2.189788 4.210520 2.183899 1.106220 5.656543 5.939303 6.545504 4.335070 4.251705 3.873374 2.492083 2.531205 3.923495 4.399650 2.528776 2.509601 1.774620 0.000000 5.530669 3.864641 2.816053 4.877058 2.799028 3.380149 4.599039 4.224163 2.182438 5.554508 5.202839 1.107178 2.173842 3.702355 2.514068 4.043639 4.512575 4.825472 4.374133 3.094466 2.514998 6.447178 6.027069 5.094238 6.189508 0.000000 5.754113 4.666085 3.446416 5.766684 3.506952 4.010793 4.727318 4.766114 2.196119 5.704552 5.311309 1.107015 2.172691 4.523716 3.738062 4.965737 4.220956 5.637201 4.861312 2.503364 2.554472 6.371246 6.449662 4.840536 6.318510 1.786420 0.000000 4.622509 2.265768 2.077878 3.835871 3.916088 3.430516 4.239853 5.423357 3.495102 5.656903 5.921792 2.197173 1.102171 2.462327 4.027300 4.148751 3.963033 5.982415 5.967561 3.837527 4.354056 6.329851 6.176218 5.775312 7.023107 2.479741 2.566582 0.000000 3.740254 3.522848 2.130155 4.188660 3.426736 2.913662 3.118302 4.683086 2.829884 4.472187 4.758067 2.174567 1.113170 3.117773 4.020521 3.912984 2.479271 5.425126 5.279162 2.651802 3.836278 4.954740 5.222418 4.421181 5.852947 3.085365 2.455804 1.792285 0.000000 0.988186 5.202303 3.768379 3.708204 4.602436 3.288141 2.046753 4.889858 5.253946 2.724818 4.183202 5.627836 4.597426 4.120321 5.397611 3.477203 2.368377 5.067504 5.937096 4.881033 6.263328 2.612291 2.967172 4.461717 4.877566 6.320676 6.334149 5.277575 4.191784 0.000000 3.689181 2.512010 3.272209 1.018028 5.181670 3.848695 4.489041 6.170523 6.080675 5.618935 6.611273 5.649514 4.498178 2.044771 5.087378 3.353835 5.118107 5.966903 7.126199 6.489760 7.017212 6.287132 5.356401 7.138603 7.462662 5.607054 6.561563 4.432205 5.006223 4.437770 0.000000 1.972866 3.192432 2.587389 1.026529 4.135860 2.627230 2.868775 4.902365 5.125265 3.928354 5.066030 5.068720 3.955165 2.089754 4.368483 2.192482 3.614733 4.765745 5.951407 5.335933 6.116199 4.534768 3.709087 5.609013 5.890218 5.297812 6.013116 4.301558 4.225116 2.789075 1.764508 0.000000 0.9798529 0.5959558 0.4337975 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6931 LenP2D= 23774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.54D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.645756312043 -650.636514403436 0.009241908607 -650.899237725729 -0.262723322293 -650.916096182210 -0.016858456481 -650.993902169769 -0.077805987559 -650.995423543530 -0.001521373761 -650.995586428857 -0.000162885327 -650.995606445122 -0.000020016265 -650.995861984957 -0.000255539835 -650.995862258557 -0.000000273600 -650.995862462815 -0.000000204258 -650.995862601493 -0.000000138677 -650.995862633792 -0.000000032299 -650.995862636045 -0.000000002253 -650.995862636162 -0.000000000117 -650.995862636170 -0.000000000008 -650.995862636 16 6.480814566294e+02 -3.538130362107e+03 1.229546291668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16058711e+00 5.93864764e-01 5.97564855e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018515003 0.009755218 -0.008027964 -0.056797806 -0.023066771 0.016554472 -0.000582479 0.004340548 -0.002103865 0.009265361 -0.002959851 0.006859924 -0.000304302 -0.002023772 -0.009753452 -0.002392542 -0.003134043 -0.000567403 0.003704803 0.002671133 -0.008588990 0.003401706 -0.001683815 -0.007283453 0.001579241 -0.003863374 -0.000776552 0.004632973 -0.000519261 0.001427247 0.011411690 -0.000423415 0.001793421 -0.001922389 -0.006087512 0.002755986 -0.009236170 0.000328153 -0.002883676 0.040843650 0.022582978 -0.020386907 0.001415677 0.002132055 0.006878748 0.000864847 -0.005308553 0.010713357 0.003121209 -0.005066388 -0.001778896 -0.000069145 0.002417984 0.000061793 -0.000442809 -0.001510643 0.000488016 -0.001123205 0.000128856 0.002180643 0.001014056 0.000061879 -0.001690464 0.000030982 0.000857693 0.003172190 -0.002838447 -0.002773083 -0.000734090 -0.000092600 -0.000091999 0.000349283 0.000023000 -0.000032940 0.000053632 0.000346755 0.002482989 -0.000389939 -0.000483009 0.000440618 0.002166126 0.009039121 0.007504097 -0.002342569 0.001185193 -0.001596940 0.000839447 0.002490118 0.008973666 0.011396765 -0.007751264 -0.004292895 -0.002341474 0.008180786 -0.000242610 0.001958644 0.056797806 0.009520490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.004980425094 -651.005051581599 -0.000071156505 -651.005050336603 0.000001244996 -651.005052507837 -0.000002171234 -651.005465268323 -0.000412760486 -651.005465584027 -0.000000315704 -651.005465037147 0.000000546881 -651.005466050209 -0.000001013062 -651.005466079351 -0.000000029142 -651.005466079781 -0.000000000431 -651.005466079909 -0.000000000127 -651.005466079904 0.000000000004 -651.005466080 12 6.477737748694e+02 -3.526082999477e+03 1.223710667170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776342 -18.697931 -14.003752 -13.981680 -9.995393 -9.960238 -9.937850 -9.913632 -9.907436 -9.905496 -9.903934 -9.899411 -9.894950 -9.890397 -0.941875 -0.924735 -0.838431 -0.791660 -0.756525 -0.714536 -0.681722 -0.668065 -0.604390 -0.568233 -0.562264 -0.542213 -0.498685 -0.487571 -0.475587 -0.463981 -0.445124 -0.424982 -0.408184 -0.400493 -0.395106 -0.379441 -0.372962 -0.370770 -0.355115 -0.337674 -0.330648 -0.326943 -0.321209 -0.312873 -0.305223 -0.295328 -0.292168 -0.280647 -0.269400 -0.267355 -0.236529 -0.201466 -0.180598 -0.176130 0.021414 0.027652 0.063223 0.078334 0.085237 0.093554 0.103734 0.106482 0.115189 0.126857 0.128835 0.133221 0.137281 0.149220 0.155592 0.159710 0.162503 0.163101 0.178564 0.179994 0.181580 0.186543 0.193877 0.202189 0.209454 0.216350 0.225529 0.231383 0.238862 0.242631 0.248932 0.260940 0.273657 0.276552 0.279105 0.294896 0.317421 0.320295 0.329572 0.333203 0.346977 0.364261 0.379221 0.383692 0.394584 0.396661 0.416149 0.420487 0.432350 0.442365 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2.743933 2.773377 2.786014 2.771108 2.907543 2.892808 2.997197 2.856544 2.896690 3.332802 3.225320 3.324725 3.555850 5.121893 4.894501 57.403084 57.415783 57.413881 57.410696 57.411882 57.396956 57.370946 57.384412 57.380206 57.393447 80.074327 80.073164 105.847625 105.845501 6.477737748694D+02 PT1704S 2018-03-13T03:19:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.476585 -0.294410 -0.171517 -0.635361 -0.031936 -0.161351 -0.100602 -0.456668 -0.485065 -0.435512 -0.422708 -0.392541 -0.389408 0.213945 0.219135 0.257202 0.231360 0.205624 0.203459 0.202398 0.218239 0.195280 0.219167 0.210489 0.206562 0.211962 0.199919 0.267311 0.196210 0.346709 0.310633 0.338060 0.00000 -9.96024 -9.93785 -9.91363 -9.90744 -9.90550 -9.90393 -9.89941 -9.89495 -9.89040 -0.94187 -0.92474 -0.83843 -0.79166 -0.75653 -0.71454 -0.68172 -0.66807 -0.60439 -0.56823 -0.56226 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77634 -18.69793 -14.00375 -13.98168 -9.99539 -9.96024 -9.93785 -9.91363 -9.90744 -9.90550 -9.90393 -9.89941 -9.89495 -9.89040 -0.94187 -0.92474 -0.83843 -0.79166 -0.75653 -0.71454 -0.68172 -0.66807 -0.60439 -0.56823 -0.56226 -0.54221 -0.49868 -0.48757 -0.47559 -0.46398 -0.44512 -0.42498 -0.40818 -0.40049 -0.39511 -0.37944 -0.37296 -0.37077 -0.35511 -0.33767 -0.33065 -0.32694 -0.32121 -0.31287 -0.30522 -0.29533 -0.29217 -0.28065 -0.26940 -0.26735 -0.23653 -0.20147 -0.18060 -0.17613 0.02141 0.02765 0.06322 0.07833 0.08524 0.09355 0.10373 0.10648 0.11519 0.12686 0.12884 0.13322 0.13728 0.14922 0.15559 0.15971 0.16250 0.16310 0.17856 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-0.24526 0.29585 -0.32790 0.21621 0.36061 -0.27464 0.04034 0.06790 -0.30559 -0.18882 0.26326 -0.21429 0.34197 0.36479 -0.75526 0.77587 0.03245 -0.14059 -0.71151 -0.25159 -0.21225 -0.25755 -0.36617 0.32415 1.26634 -0.56799 0.01304 0.84471 0.83988 0.62238 -0.24824 -0.67017 -0.07000 0.14121 -0.68626 0.48037 0.46190 0.43366 -0.74296 -1.30613 0.04803 -1.57520 -0.09344 -1.14482 0.24583 -0.75576 0.64072 0.75523 0.55898 -0.50710 -0.39470 1.28271 0.86022 -1.45785 0.82266 -0.50036 0.52977 -0.29927 0.22630 0.22964 0.02301 -0.21513 -0.04332 0.00521 -0.00854 0.00056 -0.01464 -0.00625 0.01979 -0.00993 0.00356 -0.02060 -0.07705 -0.02434 -0.00899 0.00138 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13231 0.85953 0.93654 0.92770 1.20993 1.05816 1.17902 0.47947 0.31340 0.40185 1.13250 0.85925 0.96772 0.85618 1.07103 1.21473 1.10123 0.28295 0.41291 0.42475 1.15914 0.83116 0.81043 0.71504 0.93076 1.05152 1.10811 0.05444 0.23338 0.27727 1.15913 0.83128 0.82445 0.74050 1.04149 0.95939 1.13986 0.26208 0.21371 0.47572 1.17432 0.81406 0.71822 0.60503 0.86363 0.85845 0.89302 -0.02846 0.02972 0.09662 1.17434 0.81402 0.72468 0.62568 0.79597 0.89639 0.90468 0.00673 0.08954 0.12744 1.17449 0.81402 0.74246 0.54960 0.82623 0.76429 0.93665 0.03614 0.02583 0.21161 1.17429 0.81420 0.72025 0.66506 0.86915 0.90568 0.88329 0.10830 0.16591 0.15065 1.17429 0.81420 0.72162 0.63493 0.88013 0.88558 0.89384 0.12508 0.18596 0.16587 1.17430 0.81420 0.72443 0.62911 0.85992 0.88543 0.91770 0.07880 0.15914 0.17716 1.17428 0.81427 0.72211 0.62882 0.89633 0.87020 0.89260 0.15526 0.11013 0.15130 1.17428 0.81422 0.72355 0.62336 0.85890 0.88232 0.92115 0.06408 0.12668 0.19762 1.17429 0.81424 0.73035 0.62980 0.97183 0.81280 0.85677 0.18154 0.07878 0.13925 1.17451 0.81444 0.79222 0.14785 0.85812 0.84458 0.78235 0.10242 0.11420 0.16203 0.51611 0.26732 0.51331 0.22181 0.51790 0.26597 0.51375 0.28297 0.51371 0.28418 0.51536 0.28746 0.51513 0.26828 0.51398 0.29341 0.51044 0.27734 0.51464 0.27547 0.51419 0.27823 0.51228 0.27390 0.51337 0.28861 0.50686 0.22489 0.51547 0.29103 0.48574 0.16317 0.49309 0.18850 0.47606 0.15832 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.497914 -0.323261 -0.171253 -0.647616 -0.024613 -0.159463 -0.081310 -0.456787 -0.481485 -0.420180 -0.415317 -0.386167 -0.389664 0.207275 0.216575 0.264885 0.216132 0.203276 0.202111 0.197172 0.216596 0.192610 0.212222 0.209891 0.207585 0.213813 0.198020 0.268249 0.193502 0.351084 0.318408 0.365623 0.00000 2.30509567e+00 7.21800575e-01 5.95684813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8590 1.8346 1.5141 6.3234 -100.5093 -76.2431 -81.0780 -3.8957 -0.1518 1.4197 -14.5658 9.7004 4.8654 -3.8957 -0.1518 1.4197 51.1006 26.6244 17.7348 -14.6799 26.8678 2.7614 -6.0151 11.4657 12.7420 11.2715 -2283.5312 -1106.1672 -369.5112 -90.7077 -15.1472 -31.8325 49.4126 -8.6919 32.4606 -494.5592 -391.5571 -224.5860 -23.3526 12.8196 -3.5597 0 -651.0054661 8.506E-9 1.275E-4 -10.8293409,7.212007,3.617334,-2.8963579,-0.1128483,1.055485 C01 [X(C10H18N2O2)] 2.3050957 0.7218006 0.5956848 @ -0.000129168 -0.000156620 -0.000254070 -0.000270600 -0.000329260 -0.000127522 0.000383140 -0.000114234 -0.000195702 0.000102409 -0.000224293 -0.000212278 -0.000053034 0.000017329 -0.000031619 -0.000104530 -0.000076294 -0.000005325 -0.000022335 0.000116383 0.000033378 0.000087007 -0.000049457 -0.000019349 0.000058499 -0.000112285 0.000009351 0.000092862 0.000002949 -0.000109668 0.000008671 0.000014617 0.000026612 0.000023096 -0.000040932 0.000063345 -0.000067420 -0.000023195 -0.000027172 -0.000017463 0.000673512 0.000436718 0.000017954 0.000027402 0.000064752 -0.000001238 -0.000033160 -0.000011731 -0.000049465 -0.000069883 0.000018785 -0.000045459 0.000043112 0.000005034 -0.000023472 -0.000014887 0.000028950 0.000015380 0.000047373 0.000041356 0.000023269 0.000026478 -0.000022907 -0.000036423 -0.000026803 0.000091650 -0.000040182 -0.000011498 -0.000053739 -0.000003176 -0.000006719 0.000004339 -0.000052269 0.000085624 -0.000002638 -0.000013488 -0.000007885 -0.000070652 0.000013196 0.000074173 -0.000005740 0.000008571 -0.000034076 0.000069574 0.000006757 -0.000005910 0.000041086 0.000191720 0.000123683 0.000206475 -0.000143817 0.000039082 -0.000097520 0.000041009 0.000045673 0.000106225 180.11919999999992 AuxInfo=1/0/N:11,12,8,9,10,13,5,7,6,14,4,3,1,2/CRV:10.3,14.1/rA:32OO1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s6;s5;s5;s7;s8s10;s9;s3s12;s2s3s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000273662 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,8,9,10,13,5,7,6,14,4,3,1,2/CRV:10.3,14.1/rA:32OO1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s6;s5;s5;s7;s8s10;s9;s3s12;s2s3s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21051.inp" -scrdir="/scratch/" chk=000273662-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273662 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000696 0.000138 0.031853 0.007099 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.257954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.5930948260 176 408 176 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 32 32 32 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 0 180.11919999999992 AuxInfo=1/0/N:11,12,8,9,10,13,5,7,6,14,4,3,1,2/CRV:10.3,14.1/rA:32OO1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s6;s5;s5;s7;s8s10;s9;s3s12;s2s3s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.431688 0.000000 2.917909 2.349987 0.000000 2.861808 2.341936 2.369616 0.000000 3.829509 4.667333 2.503326 4.222270 0.000000 2.408685 3.698307 1.480377 2.841263 1.565220 0.000000 1.484792 4.644063 2.524136 3.504928 2.595084 1.551767 0.000000 4.268147 6.081011 3.874069 5.214337 1.550138 2.571173 2.977339 0.000000 4.619145 4.961607 2.915577 5.131835 1.549787 2.587448 3.295308 2.582308 0.000000 2.478354 6.064132 3.892307 4.671432 3.005963 2.575319 1.541665 2.528004 3.869451 0.000000 3.850839 6.682728 4.363435 5.623656 2.576399 3.010039 2.555056 1.545530 3.234905 1.545250 0.000000 4.943178 3.975525 2.504175 4.820802 2.535338 2.999865 3.925327 3.933113 1.543290 4.925399 4.619435 0.000000 3.934458 2.814535 1.478048 3.703796 2.952865 2.544228 3.298519 4.408991 2.526925 4.645039 4.836484 1.540109 0.000000 3.269636 1.273707 1.408201 1.397436 3.720621 2.544135 3.468698 5.017564 4.275410 4.841139 5.539100 3.651406 2.472874 0.000000 4.527132 4.517100 2.751444 4.235649 1.110078 2.148461 3.497177 2.168717 2.144705 3.934915 3.507919 2.714904 3.272064 3.712188 0.000000 2.524113 3.828156 2.096034 2.424468 2.165977 1.107378 2.142527 2.833701 3.500632 2.827708 3.412777 3.897837 3.430239 2.614204 2.364405 0.000000 2.126725 4.829910 2.736022 4.150893 2.953765 2.194444 1.110894 3.465653 3.100949 2.186824 2.879279 3.634299 2.998457 3.820048 3.952087 3.069090 0.000000 4.392599 6.255078 4.228671 5.089423 2.185101 2.865151 3.366828 1.109524 3.518486 2.778932 2.170278 4.704556 5.043375 5.144762 2.421291 2.680149 4.114682 0.000000 5.342294 6.827281 4.672181 6.183905 2.178746 3.523398 3.992416 1.107642 2.737789 3.497568 2.192697 4.171410 4.976565 5.863458 2.542472 3.834836 4.315989 1.779154 0.000000 4.430818 5.450672 3.304611 5.506044 2.206095 2.895604 3.050562 2.862332 1.109270 3.548024 2.948001 2.178910 2.803565 4.709387 3.085294 3.921769 2.550797 3.909906 3.079076 0.000000 5.637909 5.855872 3.933232 6.089868 2.179166 3.535532 4.260996 2.787617 1.107474 4.572144 3.606310 2.193564 3.496341 5.239333 2.477805 4.315322 4.096006 3.725028 2.483188 1.777443 0.000000 2.777803 6.799103 4.697356 5.381055 4.023968 3.528446 2.181863 3.501894 4.672648 1.108962 2.198398 5.706781 5.334076 5.599775 5.005240 3.825835 2.485937 3.790366 4.359091 4.133735 5.370068 0.000000 2.624702 6.211543 4.222038 4.493572 3.383731 2.848040 2.158117 2.783135 4.554775 1.108554 2.182263 5.559368 5.234200 4.943024 4.090182 2.650694 3.081358 2.573017 3.795674 4.438841 5.214115 1.782641 0.000000 4.238428 6.883689 4.536570 6.125747 2.865054 3.405916 2.844306 2.192317 2.952979 2.189575 1.107999 4.351690 4.673803 5.834063 3.893284 4.079300 2.724608 3.094550 2.526764 2.344422 3.275919 2.529732 3.101549 0.000000 4.649982 7.717268 5.424367 6.506415 3.531298 4.021220 3.509660 2.189787 4.210519 2.183900 1.106221 5.656543 5.939303 6.545505 4.335070 4.251706 3.873374 2.492083 2.531204 3.923495 4.399650 2.528776 2.509601 1.774619 0.000000 5.530669 3.864641 2.816053 4.877058 2.799027 3.380149 4.599039 4.224163 2.182438 5.554507 5.202839 1.107178 2.173842 3.702355 2.514068 4.043639 4.512575 4.825472 4.374133 3.094466 2.514998 6.447177 6.027069 5.094238 6.189507 0.000000 5.754112 4.666084 3.446415 5.766683 3.506951 4.010794 4.727318 4.766114 2.196119 5.704552 5.311308 1.107014 2.172691 4.523716 3.738062 4.965737 4.220956 5.637201 4.861312 2.503363 2.554472 6.371246 6.449662 4.840536 6.318509 1.786421 0.000000 4.622509 2.265768 2.077878 3.835871 3.916087 3.430516 4.239854 5.423357 3.495102 5.656902 5.921791 2.197173 1.102171 2.462327 4.027300 4.148751 3.963033 5.982415 5.967561 3.837527 4.354056 6.329851 6.176217 5.775311 7.023107 2.479740 2.566581 0.000000 3.740254 3.522849 2.130155 4.188660 3.426735 2.913662 3.118302 4.683086 2.829883 4.472187 4.758067 2.174567 1.113170 3.117774 4.020521 3.912984 2.479271 5.425126 5.279162 2.651802 3.836278 4.954739 5.222417 4.421180 5.852947 3.085365 2.455804 1.792286 0.000000 0.988186 5.202302 3.768379 3.708204 4.602436 3.288141 2.046753 4.889858 5.253945 2.724818 4.183202 5.627836 4.597425 4.120321 5.397611 3.477203 2.368377 5.067505 5.937097 4.881033 6.263328 2.612291 2.967173 4.461717 4.877567 6.320675 6.334148 5.277574 4.191783 0.000000 3.689181 2.512010 3.272209 1.018028 5.181670 3.848696 4.489042 6.170523 6.080676 5.618935 6.611273 5.649515 4.498179 2.044772 5.087378 3.353836 5.118108 5.966904 7.126199 6.489761 7.017213 6.287132 5.356402 7.138603 7.462663 5.607054 6.561563 4.432205 5.006224 4.437771 0.000000 1.972866 3.192432 2.587389 1.026529 4.135860 2.627230 2.868775 4.902365 5.125264 3.928354 5.066029 5.068720 3.955165 2.089754 4.368483 2.192482 3.614733 4.765746 5.951407 5.335934 6.116200 4.534768 3.709087 5.609013 5.890219 5.297811 6.013115 4.301558 4.225116 2.789075 1.764509 0.000000 C10H18N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:11,12,8,9,10,13,5,7,6,14,4,3,1,2/CRV:10.3,14.1/rA:32OO1NNCCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s1s6;s5;s5;s7;s8s10;s9;s3s12;s2s3s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9798529 0.5959558 0.4337975 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= 7260 NPrTT= 36394 LenC2= 6931 LenP2D= 23774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.54D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -650.664347615288 -650.623251141322 0.041096473965 -650.885698858043 -0.262447716720 -650.866753625237 0.018945232806 -650.974878771748 -0.108125146510 -651.004590502144 -0.029711730396 -651.004876844321 -0.000286342178 -651.004984278635 -0.000107434314 -651.004990988734 -0.000006710099 -651.005393642670 -0.000402653936 -651.005394105454 -0.000000462784 -651.005394207857 -0.000000102403 -651.005394410558 -0.000000202701 -651.005394456385 -0.000000045827 -651.005394458450 -0.000000002065 -651.005394458695 -0.000000000245 -651.005394458721 -0.000000000026 -651.005394459 17 6.477740671730e+02 -3.526083243588e+03 1.223710687130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095534. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 1.48D+02 4.09D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 5.43D+01 1.63D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 1.90D-01 3.61D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 8.98D-05 7.24D-04. 48 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 7.15D-09 7.85D-06. 3 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 7.03D-13 1.07D-07. 1 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 4.07D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.123 0.585 125.866 -1.964 -3.555 99.061 224.619 -3.574 200.072 -7.356 -11.653 172.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1780.900S 2018-03-13T03:28:52.000+01:00 -18.77633 -18.69793 -14.00375 -13.98168 -9.99540 -9.96024 -9.93785 -9.91363 -9.90743 -9.90549 -9.90393 -9.89941 -9.89495 -9.89040 -0.94187 -0.92474 -0.83843 -0.79166 -0.75652 -0.71454 -0.68172 -0.66807 -0.60439 -0.56823 -0.56227 -0.54221 -0.49868 -0.48757 -0.47559 -0.46397 -0.44512 -0.42498 -0.40818 -0.40050 -0.39511 -0.37944 -0.37296 -0.37077 -0.35512 -0.33768 -0.33065 -0.32694 -0.32121 -0.31287 -0.30523 -0.29533 -0.29217 -0.28065 -0.26940 -0.26736 -0.23653 -0.20147 -0.18060 -0.17613 0.02141 0.02765 0.06323 0.07834 0.08523 0.09355 0.10373 0.10648 0.11519 0.12685 0.12883 0.13322 0.13728 0.14922 0.15559 0.15971 0.16250 0.16310 0.17856 0.18000 0.18158 0.18654 0.19388 0.20219 0.20945 0.21635 0.22553 0.23138 0.23886 0.24262 0.24893 0.26093 0.27365 0.27654 0.27911 0.29489 0.31741 0.32029 0.32959 0.33319 0.34698 0.36425 0.37922 0.38370 0.39458 0.39667 0.41616 0.42050 0.43234 0.44236 0.45172 0.46608 0.47500 0.48034 0.48214 0.50717 0.51019 0.52016 0.53129 0.54488 0.57292 0.58134 0.59473 0.64441 0.65249 0.69793 0.71501 0.75353 0.76170 0.79145 0.80055 0.80806 0.84090 0.85175 0.86873 0.88836 0.89710 0.91968 0.93453 0.94939 0.97265 0.98520 1.00742 1.01152 1.02757 1.03922 1.07574 1.09364 1.10343 1.10556 1.13839 1.14136 1.14442 1.16234 1.18161 1.19455 1.22089 1.24482 1.28550 1.29998 1.37603 1.39084 1.42349 1.44756 1.51767 1.60119 1.68857 1.74842 22.39601 22.46000 22.52966 22.59108 22.60757 22.63345 22.65892 22.67602 22.68505 22.70463 31.49600 31.54702 41.50854 41.58509 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.497889 -0.323219 -0.171085 -0.647625 -0.024285 -0.159931 -0.081230 -0.456929 -0.481570 -0.419888 -0.415404 -0.386121 -0.389722 0.207180 0.216546 0.265000 0.216131 0.203285 0.202137 0.197165 0.216588 0.192564 0.212144 0.209875 0.207579 0.213815 0.198018 0.268249 0.193517 0.351069 0.318408 0.365628 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 N N C C C C C C C C C C -0.146819 -0.323219 -0.171085 0.036411 0.192261 0.105069 0.134901 -0.051507 -0.067816 -0.015180 0.002050 0.025711 0.072043 0.207180 0.00000 2.32955945e+00 -6.63019144e-01 -5.68262884e-01 1.42122712e+02 5.85258641e-01 1.25865545e+02 -1.96447269e+00 -3.55493649e+00 9.90606752e+01 -11.0419 -0.0007 0.0003 0.0008 12.8148 18.5472 76.1354 91.3630 115.8868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.0123 91.3307 115.8751 133.8835 164.3926 195.9638 210.8522 255.7509 287.6251 326.4509 328.7994 348.1650 353.1004 403.9539 424.5152 456.9891 488.7276 498.6077 544.4325 571.6337 619.5735 626.1522 670.2816 726.8386 750.5416 793.9654 842.3869 858.3772 862.1093 897.2408 904.7993 909.5379 984.2259 985.8294 989.7004 1024.9847 1042.0975 1056.0796 1068.6026 1096.2416 1101.0740 1115.8582 1130.6671 1157.4296 1164.2246 1181.8320 1202.0981 1221.5531 1244.4828 1259.3216 1279.1491 1280.7978 1300.5129 1310.1409 1325.5614 1330.3683 1335.3072 1340.7976 1346.4945 1347.3773 1365.6257 1372.8322 1388.5744 1417.7913 1458.6623 1459.8903 1468.5037 1470.5047 1476.5973 1477.9419 1595.9732 1632.5553 2922.8622 2959.9858 2963.9665 2970.3301 2971.1321 2978.2406 2984.3007 2987.7120 3009.1687 3025.4903 3028.8830 3031.2398 3047.5518 3051.9562 3076.6954 3429.0289 3589.0230 3644.1417 5.0395 7.3680 3.3832 2.6686 3.3348 1.1813 2.7166 2.4632 2.7881 4.8569 2.5741 2.1943 3.8483 2.6470 3.8010 2.9217 3.3976 2.7103 1.5340 1.6340 4.2571 2.4394 1.3036 3.5835 2.4225 2.5715 1.7291 2.0429 1.7564 2.0116 2.2390 2.6996 2.4419 2.5000 2.8046 2.0443 1.8218 1.6368 1.6911 1.7755 1.4846 2.1152 1.8306 1.5122 1.9651 1.4881 2.1992 1.3707 1.6948 1.3921 1.3700 1.3442 1.2164 1.2945 1.4018 1.3963 1.4470 1.4344 1.4133 1.4272 1.4602 1.4493 1.5335 3.2670 1.0857 1.0940 1.0915 1.0904 1.0934 1.0890 2.3993 1.6858 1.0710 1.0732 1.0778 1.0609 1.0610 1.0748 1.0656 1.0618 1.0844 1.1006 1.1002 1.0969 1.1025 1.1026 1.0909 1.0541 1.0665 1.0944 0.0172 0.0362 0.0268 0.0282 0.0531 0.0267 0.0712 0.0949 0.1359 0.3050 0.1640 0.1567 0.2827 0.2545 0.4036 0.3595 0.4781 0.3970 0.2679 0.3146 0.9628 0.5635 0.3451 1.1154 0.8040 0.9551 0.7229 0.8868 0.7691 0.9542 1.0800 1.3158 1.3937 1.4315 1.6185 1.2654 1.1657 1.0756 1.1377 1.2571 1.0605 1.5518 1.3789 1.1936 1.5693 1.2246 1.8724 1.2051 1.5465 1.3007 1.3207 1.2992 1.2122 1.3092 1.4512 1.4560 1.5201 1.5193 1.5097 1.5265 1.6045 1.6094 1.7421 3.8692 1.3610 1.3737 1.3868 1.3892 1.4046 1.4015 3.6007 2.6473 5.3908 5.5399 5.5789 5.5149 5.5186 5.6171 5.5914 5.5845 5.7852 5.9359 5.9468 5.9380 6.0332 6.0512 6.0844 7.3026 8.0939 8.5626 0.7059 3.8807 2.5949 3.7926 1.9905 112.4840 18.4275 5.4036 4.9048 1.4137 5.6864 0.8875 0.2515 10.5728 20.4538 4.7266 5.8820 2.2550 48.4453 47.2701 14.9524 12.1837 91.2110 101.8758 2.7392 6.7800 20.2891 4.3861 8.3806 0.6960 30.2698 5.1993 15.2202 26.9520 16.4276 36.3838 0.4387 3.2818 3.3634 24.2835 47.6572 3.1536 3.3309 1.9373 21.7862 2.9194 8.2900 2.1689 3.4108 2.1678 54.3013 21.6372 7.6557 20.8763 6.0928 2.8954 4.7588 5.7516 17.7241 1.5003 4.3437 6.7797 12.7504 260.3612 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