Gaussian 09 GINC-KIMIK2076 CBGUSER 000211477 EM64L-G09RevD.01 19-Nov-2017 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 186.14519999999993 0 1 AuxInfo=1/0/N:9,10,15,12,14,7,11,4,8,5,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s1s11;s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6726.inp" -scrdir="/scratch/" chk=000211477.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 000211477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 13 15 5 29 30 4 6 9 10 5 16 17 7 18 8 11 8 19 20 12 21 22 23 24 25 26 13 27 14 28 14 31 32 33 34 1.3817 1.4466 1.4981 1.0147 1.0146 1.548 1.5306 1.5416 1.5422 1.5372 1.1043 1.1094 1.5412 1.1219 1.4133 1.3973 1.5019 1.1071 1.1141 1.4017 1.0956 1.0945 1.0961 1.0955 1.094 1.0958 1.4063 1.0885 1.3974 1.0903 1.3978 1.0831 1.0936 1.0937 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 29 4 4 4 6 6 9 3 3 3 5 5 16 2 2 2 4 4 7 3 3 8 5 5 5 8 8 19 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 6 6 13 8 8 14 1 1 11 12 12 13 1 1 1 32 32 33 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 29 30 30 6 9 10 9 10 10 5 16 17 16 17 17 4 7 18 7 18 18 8 11 11 8 19 20 19 20 20 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 11 14 14 13 31 31 32 33 34 33 34 34 117.6709 110.8838 111.0862 107.2938 111.7216 107.7529 109.7676 109.9827 107.8827 109.7284 111.5246 109.8199 110.0355 110.9013 109.0043 105.3715 109.2475 108.2062 111.7785 109.2435 109.307 109.0195 122.1917 118.6051 119.1805 112.1105 109.9675 109.1949 110.7859 109.1141 105.4357 122.2704 119.7688 117.9484 111.8376 111.4453 111.2427 107.17 107.1298 107.7792 111.3299 111.4537 111.4789 107.8889 107.0539 107.4157 119.8053 121.4701 118.7245 121.6616 119.5987 118.7396 112.5538 125.668 121.7781 117.8032 120.1813 122.0156 110.3522 110.3651 101.8492 111.8856 110.9906 110.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 29 29 29 30 30 30 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 16 16 16 17 17 17 2 2 2 4 4 4 18 18 18 3 3 11 11 3 3 8 8 5 5 19 19 20 20 6 6 7 7 6 6 27 27 8 8 28 28 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 11 14 32 33 34 4 7 18 4 7 18 5 16 17 5 16 17 5 16 17 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 7 18 2 7 18 2 7 18 8 19 20 8 19 20 8 19 20 7 12 7 12 13 27 13 27 6 12 6 12 6 12 14 28 14 28 1 14 1 14 13 31 13 31 12 31 12 31 179.6244 -0.5272 62.3324 -61.8465 -179.7493 174.2296 -66.9323 53.1234 55.0122 173.8503 -66.0941 -44.3505 -167.7039 76.7427 -165.2675 71.379 -44.1743 75.2804 -48.073 -163.6264 13.8511 -167.899 133.4621 -48.288 -106.8847 71.3651 -172.6215 -52.6813 67.6285 65.3787 -174.681 -54.3713 -53.1446 66.7957 -172.8946 -61.5877 58.9271 178.9412 60.3633 -179.1219 -59.1077 -179.8228 -59.308 60.7062 -177.7167 64.0925 -55.1195 -54.9802 -173.171 67.617 60.5911 -57.5998 -176.8118 -169.6314 66.6473 -48.5881 -50.7908 -174.5121 70.2525 68.5993 -55.1221 -170.3574 -2.487 178.8211 179.2729 0.5809 -178.8827 1.2463 -0.5791 179.5499 21.2702 -160.0151 144.5322 -36.7532 -99.8197 78.895 -0.2626 179.6639 -179.0106 0.916 -179.8829 0.2619 -0.0084 -179.8636 -0.0596 179.9446 -179.9868 0.0174 -179.7737 0.2221 0.0617 -179.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 201 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7711 LenP2D= 25842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.04D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00242 0.00335 0.00370 0.00560 0.01056 0.01075 0.01375 0.01660 0.01850 0.01941 0.02050 0.02069 0.02086 0.02103 0.02113 0.02133 0.02891 0.03176 0.04191 0.04701 0.04775 0.05102 0.05272 0.05339 0.05392 0.05484 0.05533 0.05552 0.05969 0.06972 0.08403 0.08468 0.09360 0.09945 0.10139 0.10589 0.12986 0.14102 0.15397 0.15726 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16058 0.16100 0.16108 0.16402 0.16709 0.17613 0.22547 0.22671 0.23435 0.24919 0.25488 0.26566 0.27331 0.27503 0.27810 0.28356 0.28544 0.29555 0.30888 0.31415 0.32153 0.32226 0.32723 0.32921 0.33261 0.33965 0.34126 0.34159 0.34192 0.34247 0.34321 0.34377 0.34396 0.34669 0.34832 0.35244 0.35823 0.39493 0.39657 0.41443 0.43954 0.45044 0.45218 0.45254 0.45567 0.47921 0.50829 RFO step: Lambda=-1.58879325D-07. 1 2 3 0.00100511 0.00000131 0.00000000 0.00000243 0.00000209 0.00000209 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.66252 2.76423 2.79662 1.94017 1.93968 2.94218 2.92465 2.94116 2.94893 2.91198 2.09690 2.09406 2.91029 2.11281 2.70083 2.67219 2.87979 2.09551 2.09679 2.67301 2.08708 2.09143 2.08814 2.08768 2.09170 2.08781 2.66871 2.06864 2.66687 2.07401 2.67448 2.06721 2.09392 2.09383 2.07902 2.04620 1.98395 1.98137 1.94431 1.93527 1.87936 1.91787 1.93401 1.90194 1.89497 1.98444 1.89310 1.92191 1.92251 1.87271 1.86567 1.91148 1.91039 1.96536 1.88926 1.89704 1.88873 2.13337 2.07731 2.07204 1.95964 1.92970 1.86577 1.91482 1.93066 1.86023 2.12712 2.07316 2.08275 1.95506 1.91844 1.93642 1.87709 1.88572 1.88885 1.94552 1.92348 1.93705 1.89112 1.87790 1.88684 2.12403 2.11227 2.04688 2.13855 2.07162 2.07301 2.01282 2.17657 2.09380 2.06473 2.09374 2.12470 1.94559 1.94510 1.83598 1.90913 1.91331 1.91343 3.13206 -0.01198 1.07684 -1.06170 -3.13396 -3.04312 -0.97445 1.12716 0.99368 3.06235 -1.11923 -0.74558 -2.89068 1.35649 -2.86406 1.27403 -0.76199 1.35813 -0.78697 -2.82299 0.20585 -2.96893 2.29187 -0.88291 -1.90728 1.20113 -3.02598 -0.94026 1.14824 1.13794 -3.05952 -0.97102 -0.95028 1.13545 -3.05924 -1.04187 1.05868 -3.13484 1.08187 -3.10077 -1.01111 -3.09318 -0.99263 1.09703 -3.08341 1.11803 -0.92966 -0.95452 -3.03626 1.19923 1.07022 -1.01152 -3.05921 -2.98747 1.15092 -0.86722 -0.90504 -3.04983 1.21521 1.14799 -0.99681 -3.01495 -0.04916 3.11114 3.12552 0.00264 -3.12030 0.02589 -0.01072 3.13547 0.41028 -2.75013 2.56343 -0.59697 -1.67240 1.45038 0.00661 -3.13551 -3.11676 0.02431 -3.13426 0.00965 0.00290 -3.13637 -0.00775 3.13920 3.13437 -0.00186 -3.13942 -0.00328 -0.00038 3.13576 -0.00009 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00005 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00009 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00001 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1.93960 2.94221 2.92473 2.94106 2.94870 2.91190 2.09696 2.09416 2.91036 2.11283 2.70083 2.67219 2.87978 2.09554 2.09678 2.67296 2.08715 2.09145 2.08821 2.08775 2.09174 2.08786 2.66891 2.06862 2.66701 2.07399 2.67447 2.06721 2.09389 2.09379 2.07907 2.04674 1.98446 1.98167 1.94475 1.93548 1.87938 1.91783 1.93356 1.90200 1.89515 1.98449 1.89306 1.92195 1.92267 1.87270 1.86546 1.91158 1.91065 1.96537 1.88924 1.89695 1.88846 2.13340 2.07717 2.07219 1.95975 1.92952 1.86583 1.91491 1.93088 1.85989 2.12698 2.07322 2.08283 1.95509 1.91869 1.93632 1.87709 1.88554 1.88885 1.94546 1.92368 1.93729 1.89104 1.87775 1.88668 2.12386 2.11250 2.04681 2.13838 2.07170 2.07310 2.01272 2.17667 2.09379 2.06487 2.09373 2.12457 1.94551 1.94497 1.83600 1.90940 1.91325 1.91338 3.13204 -0.01213 1.07713 -1.06162 -3.13377 -3.04647 -0.97761 1.12385 0.98896 3.05781 -1.12391 -0.74475 -2.89006 1.35736 -2.86282 1.27505 -0.76072 1.35915 -0.78616 -2.82193 0.20467 -2.96875 2.29056 -0.88286 -1.90859 1.20117 -3.02672 -0.94081 1.14779 1.13719 -3.06008 -0.97148 -0.95095 1.13496 -3.05962 -1.04200 1.05853 -3.13491 1.08202 -3.10064 -1.01089 -3.09342 -0.99289 1.09686 -3.08333 1.11776 -0.92956 -0.95434 -3.03644 1.19943 1.07024 -1.01186 -3.05918 -2.98794 1.15038 -0.86731 -0.90526 -3.05012 1.21537 1.14751 -0.99736 -3.01505 -0.04826 3.11217 3.12507 0.00232 -3.12124 0.02498 -0.01035 3.13587 0.41013 -2.75041 2.56320 -0.59734 -1.67286 1.44979 0.00668 -3.13560 -3.11656 0.02435 -3.13454 0.00949 0.00259 -3.13656 -0.00761 3.13908 3.13466 -0.00184 -3.13937 -0.00297 -0.00047 3.13593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000018 0.006161 0.001005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.143765e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 13 15 5 29 30 4 6 9 10 5 16 17 7 18 8 11 8 19 20 12 21 22 23 24 25 26 13 27 14 28 14 31 32 33 34 1.4089 1.4628 1.4799 1.0267 1.0264 1.5569 1.5477 1.5564 1.5605 1.541 1.1096 1.1081 1.5401 1.118 1.4292 1.4141 1.5239 1.1089 1.1096 1.4145 1.1044 1.1067 1.105 1.1048 1.1069 1.1048 1.4122 1.0947 1.4112 1.0975 1.4153 1.0939 1.1081 1.108 1.1002 -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 = -0.0001|-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 = 0.0001|-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 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 13 5 5 29 4 4 4 6 6 9 3 3 3 5 5 16 2 2 2 4 4 7 3 3 8 5 5 5 8 8 19 6 6 7 3 3 3 21 21 22 3 3 3 24 24 25 6 6 13 8 8 14 1 1 11 12 12 13 1 1 1 32 32 33 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 29 30 30 6 9 10 9 10 10 5 16 17 16 17 17 4 7 18 7 18 18 8 11 11 8 19 20 19 20 20 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 11 14 14 13 31 31 32 33 34 33 34 34 117.2388 113.6721 113.524 111.4008 110.8826 107.6791 109.8857 110.8105 108.9729 108.5739 113.7001 108.4666 110.1172 110.1515 107.2985 106.8949 109.52 109.4573 112.6066 108.2464 108.6922 108.2162 122.233 119.0212 118.7191 112.2792 110.5638 106.9006 109.7109 110.6188 106.5833 121.8751 118.7833 119.3331 112.0168 109.9187 110.9489 107.5495 108.0438 108.2229 111.4704 110.2072 110.9845 108.3535 107.5957 108.108 121.6979 121.0243 117.2773 122.5301 118.6949 118.775 115.326 124.7082 119.9657 118.3001 119.9626 121.7366 111.474 111.4459 105.1936 109.3848 109.6246 109.6314 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 29 29 29 30 30 30 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 16 16 16 17 17 17 2 2 2 4 4 4 18 18 18 3 3 11 11 3 3 8 8 5 5 19 19 20 20 6 6 7 7 6 6 27 27 8 8 28 28 1 1 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 15 15 15 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 11 14 32 33 34 4 7 18 4 7 18 5 16 17 5 16 17 5 16 17 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 7 18 2 7 18 2 7 18 8 19 20 8 19 20 8 19 20 7 12 7 12 13 27 13 27 6 12 6 12 6 12 14 28 14 28 1 14 1 14 13 31 13 31 12 31 12 179.454 -0.6861 61.6987 -60.8307 -179.5628 -174.3578 -55.8317 64.5817 56.9336 175.4597 -64.1269 -42.7186 -165.6238 77.7209 -164.0984 72.9964 -43.6589 77.8149 -45.0903 -161.7456 11.7944 -170.1069 131.3143 -50.587 -109.2791 68.8196 -173.3759 -53.8727 65.7893 65.1993 -175.2975 -55.6355 -54.4468 65.0565 -175.2816 -59.6946 60.6578 -179.6133 61.9863 -177.6612 -57.9324 -177.2259 -56.8735 62.8554 -176.6665 64.0584 -53.2657 -54.6901 -173.9652 68.7108 61.3194 -57.9557 -175.2798 -171.1693 65.9431 -49.6881 -51.8547 -174.7423 69.6265 65.7747 -57.1128 -172.744 -2.8167 178.2553 179.079 0.151 -178.7802 1.4832 -0.6141 179.6494 23.5071 -157.5706 146.8739 -34.2039 -95.8216 83.1006 0.3786 -179.6516 -178.5772 1.3926 -179.5799 0.553 0.1661 -179.701 -0.4441 179.863 179.5862 -0.1068 -179.8754 -0.1882 -0.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:9,10,15,12,14,7,11,4,8,5,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s1s11;s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.841912 0.000000 4.832009 3.859977 0.000000 6.133113 2.475014 1.548006 0.000000 6.415560 1.498091 2.550612 1.537239 0.000000 3.621321 4.319004 1.530583 2.548095 2.886703 0.000000 5.662132 2.462169 3.031261 2.509991 1.541190 2.553416 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0.57450 0.79838 0.86885 0.90560 0.01839 0.06870 0.18164 1.17437 0.81371 0.75114 0.43029 0.91811 0.91560 0.76434 -0.08727 -0.25085 0.21833 1.17424 0.81410 0.72246 0.65678 0.87510 0.89284 0.92005 0.12036 0.17729 0.23646 1.17430 0.81383 0.74962 0.41435 0.91437 0.91346 0.78964 -0.08896 -0.18828 0.20459 1.17424 0.81420 0.72655 0.70767 0.92571 0.89344 0.89951 0.21629 0.20144 0.20210 1.17424 0.81420 0.72671 0.70174 0.92741 0.91547 0.87530 0.23689 0.23968 0.15129 1.17426 0.81393 0.74507 0.55820 0.92117 0.93925 0.79915 0.10805 0.25189 0.24931 1.17434 0.81394 0.74847 0.56447 0.92493 0.93964 0.76823 0.03408 0.18936 0.25179 1.17442 0.81389 0.77546 0.31142 0.80699 0.93192 0.81525 -0.06264 -0.06685 0.20254 1.17426 0.81407 0.74298 0.53451 0.94180 0.90940 0.81328 0.11706 0.07941 0.28745 1.17432 0.81428 0.75135 0.67765 0.76590 0.91583 0.97140 0.10695 0.17673 0.18457 0.51649 0.29155 0.51097 0.26032 0.51582 0.27202 0.51557 0.27795 0.50635 0.24697 0.51743 0.26847 0.51594 0.26817 0.51424 0.25495 0.51641 0.25804 0.51682 0.26725 0.51592 0.25373 0.51631 0.22402 0.52049 0.24369 0.51309 0.23552 0.51237 0.23345 0.52054 0.23336 0.51750 0.26258 0.51741 0.26203 0.51478 0.24387 0.4049 -0.7722 -1.3750 1.6281 -76.3817 -87.5342 -94.3464 -6.0939 6.3804 2.7638 9.7057 -1.4467 -8.2590 -6.0939 6.3804 2.7638 67.2698 -15.2828 4.5560 3.5955 -13.9330 -28.6594 5.9615 -0.2347 -5.0111 -12.6445 -2882.9873 -1139.6419 -305.6879 -66.2109 113.9890 6.9356 7.8922 -11.6732 1.1652 -753.5686 -645.0998 -260.8977 52.2075 20.0450 -1.0951 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 0 186.14519999999993 AuxInfo=1/0/N:9,10,15,12,14,7,11,4,8,5,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s1s11;s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.946140 0.000000 4.929952 3.876932 0.000000 6.232316 2.467517 1.556932 0.000000 6.525471 1.479908 2.593696 1.540955 0.000000 3.706742 4.340680 1.547657 2.556776 2.919886 0.000000 5.771945 2.465824 3.060121 2.496479 1.540058 2.581717 0.000000 4.248238 3.826298 2.607189 2.888326 2.544336 1.429215 1.523920 0.000000 5.155372 4.968801 1.556397 2.513603 3.902756 2.555227 4.292102 3.754565 0.000000 5.308205 4.505577 1.560507 2.551872 3.255570 2.529989 4.019946 3.571365 2.530774 0.000000 2.383652 5.752039 2.553084 3.868522 4.317980 1.414065 3.861345 2.446321 3.021011 3.146641 0.000000 3.754495 4.988821 3.887663 4.299944 3.826796 2.447503 2.536751 1.414496 4.888124 4.723932 2.789776 0.000000 1.408945 6.582356 3.870008 5.019152 5.183366 2.468305 4.366448 2.843367 4.368120 4.432877 1.412222 2.426606 0.000000 2.501787 6.270308 4.408896 5.206206 4.996141 2.862248 3.855798 2.477760 5.164575 5.104009 2.448261 1.411245 1.415275 0.000000 1.462767 8.962335 6.265982 7.467265 7.586565 4.917825 6.639062 5.152799 6.554536 6.667353 3.719830 4.296877 2.451819 2.887602 0.000000 7.088053 2.682614 2.179399 1.109633 2.187225 3.492727 3.469992 3.949874 2.839608 2.651437 4.704470 5.364201 5.948686 6.236924 8.384351 0.000000 6.481657 2.690992 2.199721 1.108127 2.148948 2.955061 2.674234 3.146835 2.619284 3.497364 4.206089 4.468594 5.273160 5.393371 7.668845 1.781551 0.000000 6.477419 2.170767 2.779204 2.174597 1.118049 3.077095 2.167564 2.824012 4.262372 2.887335 4.344660 3.996640 5.192022 5.060066 7.535697 2.571208 3.072761 0.000000 6.237618 2.777142 4.034308 3.473283 2.191149 3.423667 1.108896 2.166075 5.354024 4.773554 4.572636 2.682102 4.841268 4.071602 6.933482 4.339659 3.718739 2.490488 0.000000 6.236077 2.589636 3.539897 2.772466 2.143941 3.151635 1.109575 2.178161 4.469784 4.750453 4.384429 3.015128 4.855664 4.306199 7.061694 3.736354 2.486361 3.063567 1.778522 0.000000 4.629311 5.956011 2.220570 3.497954 4.777950 2.872349 5.055534 4.240223 1.104434 2.750211 2.806349 5.183036 4.118611 5.165401 6.067959 3.802627 3.695054 4.979073 6.066536 5.324303 0.000000 6.213888 5.051588 2.195659 2.693182 4.208889 3.513243 4.905292 4.627325 1.106737 2.807131 4.079470 5.860010 5.451659 6.230445 7.631037 2.576898 2.797055 4.563153 5.964016 5.039721 1.783752 0.000000 5.214537 5.082850 2.207526 2.808389 4.134268 2.780122 4.251844 3.748780 1.104994 3.505854 3.239552 4.777934 4.404285 5.074709 6.518542 3.319170 2.470063 4.723586 5.348366 4.169942 1.787961 1.791853 0.000000 5.595193 4.195020 2.217586 2.811359 2.962516 2.806568 3.764894 3.477637 3.509736 1.104755 3.541499 4.559711 4.627912 5.070099 6.838494 2.944733 3.877504 2.250811 4.299194 4.668096 3.795490 3.805439 4.381713 0.000000 6.293167 4.698239 2.203098 2.800888 3.698680 3.498874 4.739928 4.516394 2.743606 1.106880 4.140110 5.750780 5.477423 6.180968 7.687237 2.444681 3.709613 3.378514 5.520820 5.371728 3.023898 2.563269 3.788100 1.793252 0.000000 4.699579 5.548603 2.211483 3.522370 4.222592 2.766112 4.749766 3.980908 2.804268 1.104821 2.847559 4.911332 4.076180 4.982389 6.081514 3.698718 4.360621 3.815657 5.470795 5.497724 2.569697 3.220103 3.797517 1.782991 1.790529 0.000000 2.534502 6.401896 2.760649 4.262368 4.978529 2.189412 4.764979 3.450351 2.796213 3.083104 1.094678 3.883816 2.147018 3.421169 3.993856 4.918248 4.626025 4.955910 5.544520 5.263087 2.200575 3.777706 3.183547 3.711813 3.930052 2.494681 0.000000 4.656211 5.090235 4.770056 4.912611 4.161487 3.438423 2.712928 2.167059 5.828964 5.606863 3.887279 1.097521 3.419144 2.165023 4.955921 5.969823 5.013702 4.366186 2.459504 3.062337 6.213474 6.750765 5.654139 5.316189 6.600988 5.887097 4.981269 0.000000 8.365495 1.026692 4.685612 3.391970 2.112892 4.920671 2.691413 4.159032 5.879608 5.237598 6.303185 5.122154 6.974232 6.476291 9.266899 3.668606 3.616848 2.550999 2.577192 2.849749 6.829161 6.034950 5.972349 4.762200 5.512322 6.242740 7.049877 5.016929 0.000000 8.588765 1.026435 4.153237 2.699093 2.110991 4.913501 3.389904 4.626543 5.137316 4.565061 6.307837 5.869306 7.268316 7.091102 9.687606 2.472854 3.017770 2.546125 3.741376 3.543181 6.134178 5.004283 5.368898 4.284093 4.517585 5.659689 6.829242 6.048849 1.696092 0.000000 2.802226 7.160877 5.502741 6.262843 5.953377 3.955960 4.711563 3.459707 6.224940 6.157291 3.450738 2.174929 2.197365 1.093920 2.595840 7.304912 6.412233 5.998462 4.753181 5.100401 6.177055 7.301591 6.083361 6.069249 7.244442 5.982336 4.333685 2.485942 7.267237 8.025611 0.000000 2.134051 8.975909 6.560069 7.694536 7.612356 5.158801 6.640675 5.213021 7.077842 6.827111 4.094281 4.227747 2.779253 2.874840 1.108056 8.613118 7.996779 7.444476 6.770462 7.173320 6.659792 8.144579 7.129345 6.821727 7.889172 6.271691 4.498263 4.751474 9.176959 9.720509 2.383962 0.000000 2.133668 9.013128 6.552986 7.623544 7.717964 5.144091 6.619772 5.200557 6.784677 7.180040 4.084378 4.221788 2.772622 2.871337 1.108006 8.607613 7.677673 7.808674 6.903348 6.885870 6.402217 7.883835 6.569630 7.377034 8.200867 6.712821 4.490028 4.750152 9.290419 9.802722 2.390991 1.808442 0.000000 2.047829 9.909628 6.974329 8.273560 8.506053 5.739009 7.639868 6.132520 7.107744 7.276220 4.431316 5.363100 3.331241 3.961369 1.100173 9.135629 8.483953 8.427404 7.980558 8.062421 6.479886 8.148671 7.104634 7.521082 8.241828 6.567444 4.463218 6.052575 10.260677 10.591148 3.689511 1.804721 1.804757 0.000000 1.1177698 0.3674859 0.2976126 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 8256 NPrTT= 41413 LenC2= 7691 LenP2D= 25718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.563704084691 -635.662602240271 -0.098898155580 -635.866590511732 -0.203988271461 -635.871381114721 -0.004790602989 -635.884132706061 -0.012751591340 -635.884801214666 -0.000668508605 -635.884811128563 -0.000009913897 -635.884815958456 -0.000004829892 -635.884663871711 0.000152086745 -635.884664126548 -0.000000254837 -635.884664149465 -0.000000022917 -635.884664343119 -0.000000193653 -635.884664355840 -0.000000012721 -635.884664355922 -0.000000000082 -635.884664355969 -0.000000000047 -635.884664355985 -0.000000000017 -635.884664356 16 6.331902863030e+02 -3.524039912981e+03 1.232828514066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59280539e-01 -3.03824424e-01 -5.40962719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 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 0.007591601 0.008891490 -0.000394935 0.011425027 0.005713747 0.000358167 -0.004390233 0.002751718 0.002778324 0.002378977 -0.004843097 0.001982607 -0.009526169 -0.007479115 0.007230180 -0.006499468 0.002926347 0.001470653 -0.009582009 -0.001452817 0.002657995 -0.000797067 -0.007576721 -0.001744746 0.002731536 0.002439294 0.001020561 0.000803698 0.002149110 -0.003852297 -0.000632168 -0.006028592 -0.000111437 0.000893760 -0.002967203 -0.000292770 -0.003737447 0.014279021 -0.000521729 0.003759108 -0.003832393 0.000538873 0.001747564 0.013317336 -0.000336562 -0.001466422 0.002442147 -0.003488850 0.001183454 -0.003066839 -0.001053893 0.000868681 -0.000138620 0.003746427 0.000972057 -0.000499713 -0.001389709 -0.004393617 0.002821519 -0.003061751 0.004044677 0.004159315 -0.001479889 -0.007087829 0.003810466 -0.000996254 0.000462928 -0.003187804 0.005229222 -0.000740462 -0.004100529 -0.004195434 -0.006936973 0.005261629 0.000744464 0.005530356 0.002521342 -0.000770685 0.002777869 0.002194380 -0.000165303 -0.001798843 -0.004303377 -0.000181130 -0.000054067 -0.014969291 -0.004097256 -0.010678793 0.011070650 0.000354439 0.006299453 -0.004089116 -0.000083560 0.003767293 -0.007136411 -0.005367926 0.003898608 -0.006810436 0.005514290 0.007184922 -0.004267436 -0.000040086 0.014969291 0.004940429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -635.891921143237 -635.891938400259 -0.000017257022 -635.891937819343 0.000000580916 -635.891938816142 -0.000000996799 -635.891938816508 -0.000000000366 -635.891938821105 -0.000000004597 -635.891938821177 -0.000000000072 -635.891938821194 -0.000000000017 -635.891938821187 0.000000000007 -635.891938821 9 6.325727260228e+02 -3.502818462610e+03 1.222596294190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51109 0.27942 0.51079 0.26289 0.51236 0.26476 0.51165 0.27950 0.51230 0.26155 0.51388 0.23352 0.51715 0.25295 0.50360 0.23504 0.50344 0.23682 0.51609 0.24422 0.51196 0.27037 0.51188 0.26954 0.51337 0.24469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 -0.271168 -0.602046 0.170802 -0.470685 -0.101690 0.353256 -0.592405 0.308278 -0.736748 -0.741439 -0.553183 -0.422587 0.296913 -0.395454 -0.536120 0.185460 0.224639 0.209811 0.205019 0.241781 0.212359 0.209497 0.226326 0.222885 0.208847 0.226154 0.252605 0.229908 0.261355 0.259742 0.239692 0.217667 0.218584 0.241942 0.00000 9.08809239e-02 -4.47571360e-01 -4.66320705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2310 -1.1376 -1.1853 1.6590 -75.7073 -86.7211 -95.1142 -5.4871 5.6093 2.1672 10.1402 -0.8735 -9.2667 -5.4871 5.6093 2.1672 69.5447 -20.0160 6.0478 -1.8623 -22.5451 -26.1922 5.6903 -0.5317 -3.6438 -9.7646 -2915.4735 -1155.1542 -309.1566 -56.8911 109.0675 25.1998 8.0743 -9.6730 2.8668 -758.2877 -668.6133 -268.3949 43.1344 16.2757 -0.4804 0 -635.8919388 4.443E-9 3.748E-5 7.539002,-0.6494456,-6.8895563,-4.079544,4.1704085,1.6112343 C01 [X(C13H19N1O1)] 0.0908809 -0.4475714 -0.4663207 @ -0.000118425 -0.000076428 -0.000016049 0.000019240 -0.000027140 -0.000035399 -0.000035351 0.000060699 -0.000032146 -0.000000809 -0.000058641 -0.000054349 -0.000062884 0.000022035 0.000067392 0.000056671 -0.000031494 -0.000079274 0.000040646 0.000082748 0.000034396 0.000031183 -0.000024205 0.000014402 0.000003591 -0.000043768 -0.000042766 0.000006055 -0.000045746 0.000096499 -0.000098510 0.000076277 0.000016605 -0.000049159 -0.000047528 0.000011985 0.000143824 0.000019762 0.000017791 -0.000019492 0.000030864 -0.000015964 0.000050234 -0.000039380 -0.000012432 -0.000009028 0.000031478 0.000003829 -0.000003029 0.000012533 0.000030152 0.000012598 -0.000019463 0.000011322 -0.000016577 -0.000013703 0.000016183 -0.000013905 -0.000016898 -0.000006702 0.000035296 0.000013627 -0.000007898 0.000003755 0.000021830 -0.000002778 0.000017772 0.000000587 0.000011844 -0.000001303 -0.000015400 -0.000020310 -0.000005423 0.000014907 -0.000019524 0.000008287 0.000009925 -0.000031355 0.000019445 0.000002389 -0.000006921 -0.000004336 0.000003401 0.000013497 -0.000019328 0.000022265 0.000019245 0.000007390 0.000024425 0.000042896 0.000006315 -0.000004022 0.000008849 -0.000008485 0.000003651 -0.000017833 -0.000008706 0.000012441 0.000000145 0.000012450 -0.000002030 -0.000015332 186.14519999999993 AuxInfo=1/0/N:9,10,15,12,14,7,11,4,8,5,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s1s11;s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000211477 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:9,10,15,12,14,7,11,4,8,5,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s1s11;s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7238.inp" -scrdir="/scratch/" chk=000211477-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 000211477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000154 0.000040 0.009111 0.001894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.243963e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.7575256525 188 436 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:9,10,15,12,14,7,11,4,8,5,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s1s11;s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.946141 0.000000 4.929952 3.876933 0.000000 6.232315 2.467517 1.556932 0.000000 6.525471 1.479908 2.593697 1.540954 0.000000 3.706742 4.340680 1.547657 2.556776 2.919886 0.000000 5.771946 2.465825 3.060121 2.496479 1.540058 2.581718 0.000000 4.248238 3.826299 2.607189 2.888326 2.544336 1.429215 1.523920 0.000000 5.155372 4.968800 1.556397 2.513602 3.902755 2.555227 4.292102 3.754565 0.000000 5.308205 4.505577 1.560508 2.551872 3.255570 2.529990 4.019947 3.571365 2.530774 0.000000 2.383652 5.752040 2.553084 3.868522 4.317980 1.414065 3.861345 2.446320 3.021012 3.146641 0.000000 3.754495 4.988822 3.887663 4.299944 3.826796 2.447502 2.536751 1.414496 4.888124 4.723932 2.789776 0.000000 1.408945 6.582356 3.870008 5.019152 5.183366 2.468305 4.366448 2.843366 4.368120 4.432877 1.412222 2.426605 0.000000 2.501787 6.270308 4.408896 5.206205 4.996140 2.862247 3.855798 2.477759 5.164575 5.104009 2.448261 1.411244 1.415275 0.000000 1.462767 8.962335 6.265982 7.467265 7.586565 4.917825 6.639063 5.152799 6.554536 6.667353 3.719830 4.296877 2.451819 2.887602 0.000000 7.088053 2.682614 2.179399 1.109634 2.187225 3.492727 3.469992 3.949874 2.839608 2.651437 4.704470 5.364202 5.948686 6.236924 8.384351 0.000000 6.481657 2.690991 2.199721 1.108126 2.148948 2.955060 2.674233 3.146835 2.619284 3.497364 4.206089 4.468594 5.273160 5.393370 7.668845 1.781551 0.000000 6.477418 2.170768 2.779204 2.174597 1.118050 3.077095 2.167565 2.824012 4.262371 2.887335 4.344660 3.996640 5.192022 5.060066 7.535697 2.571208 3.072761 0.000000 6.237618 2.777142 4.034308 3.473282 2.191148 3.423667 1.108895 2.166075 5.354024 4.773553 4.572636 2.682102 4.841268 4.071602 6.933482 4.339659 3.718738 2.490488 0.000000 6.236077 2.589637 3.539897 2.772465 2.143940 3.151635 1.109574 2.178161 4.469784 4.750453 4.384429 3.015129 4.855664 4.306199 7.061694 3.736353 2.486360 3.063567 1.778522 0.000000 4.629310 5.956011 2.220570 3.497955 4.777950 2.872348 5.055534 4.240222 1.104434 2.750211 2.806349 5.183036 4.118611 5.165401 6.067958 3.802628 3.695054 4.979073 6.066536 5.324303 0.000000 6.213887 5.051587 2.195658 2.693182 4.208889 3.513243 4.905291 4.627325 1.106736 2.807131 4.079470 5.860009 5.451659 6.230444 7.631037 2.576899 2.797054 4.563152 5.964016 5.039720 1.783752 0.000000 5.214536 5.082849 2.207525 2.808389 4.134268 2.780121 4.251844 3.748780 1.104994 3.505854 3.239552 4.777934 4.404284 5.074708 6.518541 3.319170 2.470063 4.723585 5.348365 4.169942 1.787960 1.791853 0.000000 5.595193 4.195020 2.217586 2.811359 2.962516 2.806569 3.764894 3.477637 3.509736 1.104755 3.541499 4.559711 4.627912 5.070099 6.838495 2.944733 3.877504 2.250811 4.299194 4.668096 3.795491 3.805439 4.381713 0.000000 6.293167 4.698238 2.203098 2.800888 3.698680 3.498874 4.739928 4.516394 2.743606 1.106880 4.140109 5.750780 5.477423 6.180967 7.687236 2.444681 3.709613 3.378514 5.520819 5.371728 3.023898 2.563269 3.788100 1.793251 0.000000 4.699579 5.548603 2.211483 3.522369 4.222592 2.766112 4.749766 3.980908 2.804267 1.104822 2.847558 4.911332 4.076180 4.982388 6.081514 3.698718 4.360620 3.815657 5.470795 5.497724 2.569697 3.220103 3.797516 1.782991 1.790529 0.000000 2.534502 6.401896 2.760648 4.262368 4.978529 2.189412 4.764979 3.450350 2.796213 3.083103 1.094678 3.883815 2.147018 3.421169 3.993857 4.918248 4.626024 4.955910 5.544520 5.263086 2.200574 3.777705 3.183546 3.711814 3.930052 2.494680 0.000000 4.656212 5.090235 4.770056 4.912611 4.161486 3.438423 2.712928 2.167059 5.828964 5.606863 3.887279 1.097521 3.419144 2.165024 4.955921 5.969823 5.013701 4.366186 2.459504 3.062337 6.213474 6.750765 5.654139 5.316190 6.600988 5.887098 4.981270 0.000000 8.365495 1.026692 4.685612 3.391970 2.112892 4.920671 2.691412 4.159032 5.879608 5.237598 6.303186 5.122154 6.974232 6.476290 9.266899 3.668606 3.616847 2.551000 2.577191 2.849749 6.829161 6.034949 5.972349 4.762200 5.512322 6.242741 7.049877 5.016928 0.000000 8.588765 1.026434 4.153237 2.699093 2.110991 4.913501 3.389904 4.626544 5.137315 4.565061 6.307837 5.869306 7.268315 7.091102 9.687606 2.472853 3.017770 2.546125 3.741376 3.543181 6.134178 5.004283 5.368898 4.284092 4.517584 5.659689 6.829241 6.048849 1.696092 0.000000 2.802227 7.160877 5.502741 6.262842 5.953376 3.955960 4.711563 3.459706 6.224940 6.157290 3.450738 2.174928 2.197365 1.093920 2.595841 7.304912 6.412232 5.998461 4.753181 5.100401 6.177054 7.301591 6.083360 6.069249 7.244442 5.982335 4.333685 2.485942 7.267236 8.025610 0.000000 2.134052 8.975909 6.560069 7.694536 7.612357 5.158801 6.640675 5.213021 7.077843 6.827111 4.094281 4.227747 2.779253 2.874840 1.108056 8.613118 7.996779 7.444476 6.770462 7.173320 6.659793 8.144579 7.129345 6.821728 7.889172 6.271691 4.498263 4.751474 9.176960 9.720509 2.383963 0.000000 2.133668 9.013128 6.552985 7.623544 7.717963 5.144091 6.619772 5.200557 6.784677 7.180040 4.084378 4.221788 2.772622 2.871338 1.108006 8.607613 7.677672 7.808674 6.903348 6.885870 6.402217 7.883834 6.569629 7.377035 8.200867 6.712821 4.490028 4.750152 9.290419 9.802722 2.390991 1.808443 0.000000 2.047829 9.909628 6.974328 8.273559 8.506053 5.739009 7.639869 6.132520 7.107744 7.276220 4.431315 5.363100 3.331241 3.961369 1.100172 9.135629 8.483953 8.427403 7.980558 8.062421 6.479886 8.148670 7.104634 7.521083 8.241828 6.567443 4.463219 6.052575 10.260677 10.591148 3.689511 1.804721 1.804756 0.000000 C13H19NO 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 0 186.14519999999993 AuxInfo=1/0/N:9,10,15,12,14,7,11,4,8,5,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:34ONCCCC3CC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s1s11;s12s13;s1;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1177699 0.3674859 0.2976126 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= 8256 NPrTT= 41413 LenC2= 7691 LenP2D= 25718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.585919499557 -635.678698447101 -0.092778947544 -635.874621917495 -0.195923470393 -635.878439174170 -0.003817256675 -635.891258634003 -0.012819459833 -635.891970827085 -0.000712193082 -635.891980364395 -0.000009537310 -635.891985109847 -0.000004745452 -635.891958383632 0.000026726215 -635.891958630414 -0.000000246782 -635.891958654461 -0.000000024047 -635.891958833874 -0.000000179413 -635.891958848479 -0.000000014605 -635.891958848590 -0.000000000111 -635.891958848621 -0.000000000031 -635.891958848636 -0.000000000015 -635.891958849 16 6.325726170407e+02 -3.502818346270e+03 1.222596244729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209716. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 2.89D+02 9.56D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 8.26D+01 2.12D+00. 102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 3.05D-01 5.02D-02. 102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 7.07D-05 8.04D-04. 50 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 5.84D-09 6.87D-06. 4 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 4.37D-13 5.52D-08. 2 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 4.52D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 464 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.347 0.410 152.373 -1.858 1.027 96.716 319.195 -6.590 285.887 -7.190 4.719 158.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2030.200S 2017-11-19T17:02:46.000+01:00 -18.78320 -13.96704 -9.95271 -9.94517 -9.92076 -9.91277 -9.90278 -9.89864 -9.89682 -9.89538 -9.88814 -9.88738 -9.88206 -9.87721 -9.87635 -0.95796 -0.80250 -0.77356 -0.73200 -0.69784 -0.66246 -0.65672 -0.62345 -0.60918 -0.59623 -0.55024 -0.52934 -0.51249 -0.47892 -0.45687 -0.43438 -0.43027 -0.42088 -0.40564 -0.39924 -0.39211 -0.37807 -0.37334 -0.36731 -0.36272 -0.35283 -0.34249 -0.33140 -0.32627 -0.31728 -0.30872 -0.30361 -0.29927 -0.27735 -0.27451 -0.26923 -0.25886 -0.25499 -0.20964 -0.17928 -0.17167 -0.03030 -0.01294 0.05042 0.06876 0.08530 0.09550 0.10251 0.10581 0.11371 0.11655 0.12105 0.12940 0.13562 0.14402 0.14963 0.15546 0.16125 0.16493 0.17202 0.17291 0.17910 0.17963 0.19716 0.19853 0.20056 0.20516 0.20979 0.21393 0.23161 0.23507 0.23693 0.24450 0.25166 0.26347 0.27474 0.28202 0.28952 0.29597 0.30166 0.30331 0.31727 0.32339 0.32947 0.33900 0.35080 0.35668 0.37684 0.38740 0.39560 0.39891 0.40546 0.40723 0.41835 0.42026 0.42679 0.43215 0.43747 0.44103 0.45583 0.46178 0.47548 0.50304 0.50489 0.51766 0.51958 0.53425 0.55249 0.57962 0.58428 0.59486 0.62748 0.63312 0.64153 0.65710 0.71094 0.74152 0.75281 0.76323 0.77991 0.80176 0.81844 0.83415 0.84339 0.87059 0.89273 0.91460 0.95482 0.95899 0.96954 0.99008 0.99585 1.01016 1.03714 1.04914 1.05099 1.07378 1.08302 1.09504 1.10553 1.11704 1.12302 1.15013 1.15548 1.16045 1.19920 1.20427 1.24916 1.26881 1.28898 1.30865 1.35244 1.37361 1.39403 1.48880 1.50150 1.54469 1.79474 22.33540 22.51828 22.54390 22.58098 22.60172 22.61914 22.64594 22.68022 22.69682 22.72810 22.73881 22.76249 22.81774 31.51228 41.56781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 -0.271161 -0.602062 0.170742 -0.470610 -0.101700 0.353177 -0.592413 0.308306 -0.736759 -0.741426 -0.553138 -0.422585 0.296879 -0.395435 -0.536136 0.185452 0.224630 0.209819 0.205015 0.241783 0.212365 0.209507 0.226331 0.222889 0.208850 0.226155 0.252607 0.229905 0.261361 0.259746 0.239699 0.217675 0.218591 0.241942 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 N C C C C C C C C C C C C C -0.271161 -0.080954 0.170742 -0.060529 0.108119 0.353177 -0.145615 0.308306 -0.088557 -0.083532 -0.300531 -0.192680 0.296879 -0.155737 0.142072 0.00000 -8.29738045e-02 -4.49197253e-01 4.66257952e-01 1.99346615e+02 4.10281224e-01 1.52373282e+02 -1.85806680e+00 1.02748129e+00 9.67164356e+01 -10.4069 -0.0008 -0.0007 -0.0004 8.7788 9.4685 48.7370 77.6540 116.6790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.7282 77.6470 116.6376 140.1271 161.2584 163.0339 201.8447 230.1837 232.3818 244.0112 265.8919 284.3525 303.0048 305.8347 348.8389 355.3561 382.4550 412.3642 443.5743 474.4117 481.3016 514.9682 543.1011 576.2912 622.2897 631.3315 689.5530 732.4567 768.4961 800.2478 824.0403 878.5145 885.1757 891.7946 913.1011 927.0592 936.1121 953.2936 993.0218 1006.4003 1022.2861 1029.5851 1071.4604 1093.4280 1112.5557 1117.9216 1140.3737 1163.4669 1172.8569 1195.9419 1199.0733 1212.6925 1229.6449 1239.9121 1259.2154 1282.7090 1304.4478 1313.5524 1372.6649 1374.9388 1380.3663 1384.1331 1398.4829 1415.3825 1436.0664 1453.3319 1462.0693 1463.7340 1464.4931 1472.6200 1474.1273 1480.7585 1484.5518 1493.5508 1576.4095 1623.5683 1637.3551 2874.4808 2954.0882 2959.3021 2967.0254 2970.6953 2977.0548 3010.4611 3029.1991 3039.4483 3064.5230 3070.1247 3076.4988 3083.6074 3112.9914 3120.1480 3149.3253 3159.9516 3431.3292 3557.8012 3.6037 3.0742 2.6242 3.1204 3.1797 2.3189 1.1992 1.2561 1.2596 1.0436 3.0013 2.1613 2.6562 3.0678 3.7121 3.2730 2.5066 3.4071 2.3226 3.0518 3.6028 3.5898 2.6090 3.8149 3.7924 1.3918 5.8364 3.0477 3.7042 1.4206 2.9732 1.8517 2.8580 1.6139 2.1400 1.5365 1.3872 1.9926 1.4576 4.4872 1.7567 1.7207 2.2583 2.3018 1.2597 1.4635 1.4435 1.4250 1.9353 1.9184 1.8206 2.3985 2.4310 1.8473 1.4540 1.8577 1.5635 1.3990 1.6641 1.5163 2.6036 1.6849 1.2328 3.1460 1.1949 1.0925 1.0806 1.0778 1.0505 1.0844 1.0676 1.0662 1.1099 2.2933 7.1048 6.6421 1.1036 1.0810 1.0332 1.0589 1.0572 1.0372 1.0373 1.1013 1.1013 1.1037 1.0994 1.0986 1.0999 1.0995 1.0890 1.0989 1.0904 1.0940 1.0447 1.0969 0.0050 0.0109 0.0210 0.0361 0.0487 0.0363 0.0288 0.0392 0.0401 0.0366 0.1250 0.1030 0.1437 0.1691 0.2661 0.2435 0.2160 0.3413 0.2693 0.4047 0.4917 0.5609 0.4534 0.7465 0.8653 0.3268 1.6350 0.9634 1.2889 0.5360 1.1895 0.8420 1.3194 0.7563 1.0512 0.7781 0.7162 1.0669 0.8468 2.6777 1.0817 1.0747 1.5275 1.6214 0.9187 1.0776 1.1060 1.1365 1.5685 1.6166 1.5423 2.0782 2.1657 1.6733 1.3584 1.8009 1.5674 1.4222 1.8474 1.6888 2.9229 1.9018 1.4206 3.7133 1.4519 1.3595 1.3610 1.3606 1.3275 1.3856 1.3669 1.3774 1.4412 3.0140 10.4026 10.3157 1.7432 5.2624 5.3124 5.4636 5.4832 5.3928 5.4164 5.8805 5.9540 6.0074 6.0834 6.1012 6.1337 6.1597 6.2176 6.3034 6.3718 6.4361 7.2474 8.1802 0.4867 6.7633 0.2513 1.2263 1.3688 2.7561 0.3692 9.6780 10.4628 0.5875 1.4843 20.5058 4.0163 3.0503 1.9999 3.0447 1.1593 0.5131 9.7697 4.8832 13.1919 2.7509 8.9754 26.9851 1.7378 168.0850 3.9029 1.0536 4.4678 36.5145 2.2053 5.0327 0.4178 18.4506 6.3219 0.9066 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