Gaussian 09 GINC-KIMIK2064 CBGUSER 000294789 EM64L-G09RevD.01 17-Apr-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 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,4,12,13,11,10,5,3,9,7,6,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s9;s9;s10;s11s14;s12;s13;s16s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1766.inp" -scrdir="/scratch/" chk=000294789.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 000294789 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 3 6 9 4 19 20 5 21 22 8 23 24 7 10 8 11 12 13 14 25 15 26 16 27 17 28 15 29 30 18 31 18 32 33 1.2127 1.489 1.4353 1.4361 1.5366 1.1146 1.1155 1.5299 1.1088 1.1091 1.5174 1.11 1.1091 1.4099 1.416 1.491 1.4093 1.4094 1.4111 1.3891 1.0906 1.3902 1.095 1.3955 1.0884 1.3943 1.088 1.4038 1.0909 1.0876 1.3979 1.0901 1.399 1.09 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 8 8 23 2 2 7 6 6 8 1 1 5 2 2 12 6 6 14 7 7 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 9 9 4 19 20 19 20 20 5 21 22 21 22 22 8 23 24 23 24 24 7 10 10 8 11 11 5 7 7 12 13 13 14 25 25 15 26 26 16 27 27 17 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 117.0885 117.1693 119.4164 114.033 108.081 107.9841 109.9915 110.5077 105.8887 112.4435 110.1365 109.012 109.1006 109.935 106.0115 111.1356 109.9632 110.3436 109.3014 110.0326 105.9282 123.6706 116.5615 119.5871 124.4454 119.0311 116.5026 121.177 121.8381 116.9116 121.4549 118.7752 119.7383 120.1504 119.4507 120.3871 121.0953 118.4903 120.4135 119.6568 120.7275 119.6157 119.6705 120.3253 119.9962 120.4876 119.8149 119.6939 119.5429 120.3933 120.0636 120.6947 119.4534 119.851 120.6783 119.519 119.8023 119.5564 120.2503 120.1933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 3 3 9 9 3 3 6 6 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 2 2 10 10 2 2 7 7 6 6 11 11 6 6 8 8 2 2 13 13 2 2 12 12 6 6 25 25 7 7 26 26 9 9 27 27 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 6 6 6 6 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 4 19 20 4 19 20 7 10 7 10 12 13 12 13 5 21 22 5 21 22 5 21 22 8 23 24 8 23 24 8 23 24 1 7 1 7 1 7 8 11 8 11 14 25 14 25 1 5 1 5 15 26 15 26 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 18 31 18 31 18 32 18 32 11 30 11 30 17 33 17 33 16 33 16 33 -83.5473 153.8126 39.6853 68.4108 -54.2293 -168.3566 26.0123 -149.0693 -125.2926 59.6258 -136.4338 45.6175 14.8484 -163.1003 46.9203 -74.9873 169.0951 168.5101 46.6025 -69.3151 -74.9314 163.161 47.2434 40.1156 161.2773 -82.2302 162.6096 -76.2288 40.2638 -81.535 39.6266 156.1191 100.7656 -82.2926 -20.7835 156.1583 -136.7087 40.2331 10.6305 -171.0919 -174.4288 3.8488 173.226 -5.5285 -2.0675 179.178 -151.6565 31.4234 30.0263 -146.8938 -3.1834 177.1571 175.2295 -4.4301 -177.0663 2.9713 0.863 -179.0994 177.4169 -1.5505 -0.5678 -179.5352 -0.4805 -179.7794 178.2622 -1.0367 0.6634 -179.4932 -179.6836 0.1598 -0.6766 179.6734 179.2862 -0.3638 0.0802 -179.6973 179.0511 -0.7265 1.1927 -178.6513 -179.5076 0.6485 0.1889 -179.8227 179.8375 -0.174 0.1123 -179.8762 179.8892 -0.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8893 LenP2D= 29887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.55D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00614 0.00906 0.01171 0.01475 0.01534 0.01671 0.01749 0.01789 0.01951 0.02037 0.02047 0.02052 0.02058 0.02097 0.02107 0.02119 0.02127 0.02130 0.02134 0.02138 0.02160 0.02188 0.02952 0.03393 0.04306 0.04608 0.05210 0.05647 0.06332 0.07680 0.07975 0.09351 0.09474 0.11145 0.12415 0.15609 0.15911 0.15993 0.15996 0.16000 0.16000 0.16017 0.16034 0.16058 0.16502 0.18879 0.21069 0.21880 0.22003 0.22015 0.22473 0.23892 0.24114 0.24286 0.24945 0.25138 0.27281 0.28312 0.29718 0.30881 0.31908 0.32059 0.32579 0.32664 0.32698 0.32788 0.33272 0.33957 0.34240 0.34714 0.34748 0.34803 0.34823 0.35042 0.35108 0.35207 0.35606 0.39103 0.39811 0.40660 0.40779 0.41446 0.43186 0.43620 0.44680 0.45310 0.45785 0.46130 0.46503 0.47164 0.49923 0.83645 RFO step: Lambda=-4.25133512D-07. 1 2 3 0.00180642 0.00000176 0.00000000 0.00000321 0.00000305 0.00000305 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 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 2.39891 2.80761 2.69570 2.69789 2.91954 2.08325 2.08735 2.93692 2.08982 2.09141 2.89123 2.08472 2.09185 2.71238 2.69280 2.84336 2.69312 2.69638 2.69162 2.65545 2.06806 2.65205 2.06947 2.66189 2.06820 2.66688 2.06735 2.68416 2.07107 2.06883 2.67377 2.07118 2.67022 2.07120 2.06883 2.03673 2.11026 2.13479 1.96578 1.91939 1.86767 1.93286 1.91279 1.86128 1.92126 1.93348 1.90305 1.90022 1.92802 1.87747 1.97379 1.92499 1.88753 1.87946 1.90042 1.89633 2.11447 2.08825 2.07608 2.16566 2.07714 2.03800 2.09934 2.10679 2.07495 2.09917 2.12278 2.06084 2.10856 2.07711 2.09677 2.12002 2.04382 2.11890 2.10800 2.08766 2.08744 2.10556 2.10647 2.07104 2.10248 2.08407 2.09614 2.08016 2.10263 2.10038 2.10903 2.07880 2.09523 2.11121 2.07770 2.09426 2.07157 2.10595 2.10565 -1.60695 2.51127 0.49612 1.47903 -0.68594 -2.70108 0.63121 -2.40888 -2.45393 0.78918 -2.63065 0.48045 0.45215 -2.71993 0.72579 -1.37684 2.84341 2.88329 0.78066 -1.28227 -1.35117 2.82938 0.76645 0.79647 2.90216 -1.30954 2.91903 -1.25847 0.81302 -1.30617 0.79952 2.87100 1.87397 -1.33680 -0.25740 2.81501 -2.31054 0.76187 0.24167 -2.97667 -3.00074 0.06411 3.01621 -0.08428 -0.02611 -3.12660 -2.90573 0.30534 0.31103 -2.76108 -0.05774 3.11513 3.01267 -0.09764 3.13140 0.00298 0.01923 -3.10919 -3.12314 0.03515 -0.01140 -3.13629 -0.02048 -3.12834 3.07955 -0.02831 0.01157 -3.12356 3.12054 -0.01459 -0.01363 -3.13832 3.11479 -0.00990 -0.00219 -3.13639 3.12304 -0.01116 0.02804 -3.12001 3.13567 -0.01238 -0.00030 -3.13489 3.12424 -0.01035 0.00818 -3.14042 -3.14088 -0.00629 0.00004 -0.00003 -0.00005 -0.00010 0.00004 0.00001 0.00001 -0.00005 0.00002 -0.00003 0.00012 -0.00003 -0.00003 -0.00005 0.00000 0.00009 -0.00001 0.00004 -0.00010 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00008 0.00000 0.00000 0.00003 -0.00015 0.00012 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00005 0.00011 -0.00005 -0.00006 0.00019 -0.00018 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00000 0.00010 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0.00090 0.00324 0.00249 -0.00024 -0.00023 -0.00017 -0.00098 -0.00097 -0.00091 -0.00063 -0.00061 -0.00055 0.00055 0.00068 0.00090 0.00049 0.00062 0.00084 0.00058 0.00071 0.00093 0.00000 -0.00009 -0.00008 -0.00016 -0.00020 -0.00029 0.00018 0.00004 -0.00007 -0.00021 -0.00040 0.00001 -0.00012 0.00028 -0.00053 -0.00046 -0.00040 -0.00033 0.00036 -0.00046 0.00025 -0.00058 -0.00034 -0.00023 0.00040 0.00051 0.00003 0.00062 -0.00070 -0.00011 0.00031 0.00018 -0.00010 -0.00023 -0.00019 -0.00012 0.00067 0.00073 0.00000 0.00011 -0.00012 0.00000 0.00062 0.00023 0.00004 -0.00035 -0.00015 -0.00022 -0.00003 -0.00009 -0.00009 -0.00012 -0.00021 -0.00024 -0.00021 -0.00018 0.00018 0.00021 2.39879 2.80752 2.69556 2.69766 2.91965 2.08322 2.08740 2.93659 2.08990 2.09137 2.89160 2.08466 2.09180 2.71225 2.69280 2.84364 2.69312 2.69652 2.69140 2.65541 2.06807 2.65204 2.06949 2.66178 2.06817 2.66704 2.06739 2.68422 2.07106 2.06880 2.67388 2.07115 2.67002 2.07121 2.06883 2.03662 2.11001 2.13523 1.96558 1.91913 1.86795 1.93252 1.91303 1.86162 1.92121 1.93344 1.90299 1.90025 1.92814 1.87747 1.97365 1.92503 1.88757 1.87961 1.90018 1.89647 2.11426 2.08846 2.07606 2.16584 2.07714 2.03781 2.09981 2.10668 2.07459 2.09960 2.12243 2.06075 2.10864 2.07710 2.09670 2.12008 2.04374 2.11896 2.10806 2.08746 2.08759 2.10562 2.10649 2.07096 2.10244 2.08398 2.09628 2.08012 2.10262 2.10043 2.10902 2.07886 2.09517 2.11124 2.07763 2.09430 2.07153 2.10598 2.10566 -1.60739 2.51161 0.49605 1.48011 -0.68407 -2.69963 0.63158 -2.40824 -2.45508 0.78829 -2.62899 0.48135 0.45540 -2.71745 0.72554 -1.37707 2.84324 2.88231 0.77969 -1.28318 -1.35180 2.82877 0.76590 0.79702 2.90283 -1.30864 2.91952 -1.25785 0.81386 -1.30559 0.80022 2.87193 1.87397 -1.33689 -0.25748 2.81485 -2.31074 0.76159 0.24185 -2.97663 -3.00081 0.06390 3.01582 -0.08427 -0.02623 -3.12632 -2.90626 0.30488 0.31063 -2.76141 -0.05738 3.11467 3.01292 -0.09822 3.13106 0.00275 0.01963 -3.10868 -3.12311 0.03577 -0.01209 -3.13640 -0.02017 -3.12816 3.07945 -0.02854 0.01138 -3.12368 3.12121 -0.01386 -0.01363 -3.13821 3.11467 -0.00991 -0.00158 -3.13617 3.12308 -0.01151 0.02788 -3.12023 3.13564 -0.01247 -0.00040 -3.13501 3.12402 -0.01059 0.00797 -3.14060 -3.14070 -0.00608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000035 0.007499 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.634301e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 3 6 9 4 19 20 5 21 22 8 23 24 7 10 8 11 12 13 14 25 15 26 16 27 17 28 15 29 30 18 31 18 32 33 1.2694 1.4857 1.4265 1.4277 1.545 1.1024 1.1046 1.5542 1.1059 1.1067 1.53 1.1032 1.107 1.4353 1.425 1.5046 1.4251 1.4269 1.4243 1.4052 1.0944 1.4034 1.0951 1.4086 1.0944 1.4113 1.094 1.4204 1.096 1.0948 1.4149 1.096 1.413 1.096 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 3 3 6 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 8 8 23 2 2 7 6 6 8 1 1 5 2 2 12 6 6 14 7 7 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 9 9 4 19 20 19 20 20 5 21 22 21 22 22 8 23 24 23 24 24 7 10 10 8 11 11 5 7 7 12 13 13 14 25 25 15 26 26 16 27 27 17 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 116.6963 120.9091 122.3142 112.6307 109.9727 107.0098 110.7447 109.5949 106.6437 110.0799 110.7805 109.0368 108.8746 110.4675 107.5709 113.0896 110.2937 108.1473 107.6852 108.8862 108.6516 121.1503 119.6481 118.9507 124.0834 119.0111 116.7686 120.2836 120.71 118.8858 120.2738 121.6265 118.0775 120.8118 119.0099 120.1362 121.4684 117.1025 121.4042 120.7797 119.6144 119.6016 120.6398 120.6916 118.6619 120.4634 119.4082 120.1001 119.1845 120.4717 120.3427 120.8388 119.1063 120.0478 120.9632 119.0433 119.9921 118.6922 120.6619 120.6447 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-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 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 6 6 6 9 9 9 3 3 9 9 3 3 6 6 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 2 2 10 10 2 2 7 7 6 6 11 11 6 6 8 8 2 2 13 13 2 2 12 12 6 6 25 25 7 7 26 26 9 9 27 27 9 9 28 28 10 10 29 29 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 6 6 6 6 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 4 19 20 4 19 20 7 10 7 10 12 13 12 13 5 21 22 5 21 22 5 21 22 8 23 24 8 23 24 8 23 24 1 7 1 7 1 7 8 11 8 11 14 25 14 25 1 5 1 5 15 26 15 26 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 18 31 18 31 18 32 18 32 11 30 11 30 17 33 17 33 16 33 16 -92.0715 143.8851 28.4258 84.7422 -39.3012 -154.7605 36.1656 -138.0184 -140.5996 45.2164 -150.725 27.5279 25.9065 -155.8406 41.5847 -78.8873 162.9155 165.2006 44.7286 -73.4686 -77.4164 162.1116 43.9144 45.6344 166.2813 -75.0314 167.2482 -72.1049 46.5824 -74.838 45.8089 164.4962 107.3707 -76.5929 -14.748 161.2885 -132.3844 43.652 13.8465 -170.5508 -171.9298 3.673 172.8163 -4.8288 -1.4958 -179.141 -166.4861 17.4949 17.8208 -158.1982 -3.3082 178.4839 172.6133 -5.5946 179.4159 0.1707 1.1019 -178.1433 -178.9428 2.0138 -0.6529 -179.6963 -1.1733 -179.2407 176.4453 -1.622 0.6628 -178.9668 178.7937 -0.836 -0.7808 -179.8127 178.4644 -0.5674 -0.1257 -179.7022 178.9368 -0.6397 1.6064 -178.7634 179.6604 -0.7094 -0.0173 -179.616 179.0055 -0.5931 0.4685 -179.9328 -179.959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,15,14,4,12,13,11,10,5,3,9,7,6,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s9;s9;s10;s11s14;s12;s13;s16s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.167852 0.000000 3.726323 1.489038 0.000000 3.307359 2.538159 1.536647 0.000000 2.382909 2.942676 2.548889 1.529883 0.000000 3.618841 1.435308 2.494752 3.296023 3.057742 0.000000 2.366714 2.508347 2.952897 3.289949 2.563878 1.409899 0.000000 1.212697 3.057453 2.835645 2.513375 1.517374 2.566888 1.490993 0.000000 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4.121453 4.758192 1.426865 3.138557 5.126254 0.000000 6.548188 2.489903 2.997371 3.785300 4.590892 3.770825 4.965118 5.321094 1.424345 4.262735 6.217430 2.444957 0.000000 5.076197 3.753287 4.821390 5.762852 5.270055 2.460984 2.840130 4.336423 4.428017 1.405205 2.435389 4.358124 5.667516 0.000000 4.227720 4.275122 5.071523 5.762205 5.034279 2.855335 2.467537 3.803498 5.222121 2.452746 1.403407 5.235072 6.522312 1.420394 0.000000 7.352646 3.767105 4.957638 5.439941 5.478821 4.354518 5.525766 6.106486 2.465199 4.364504 6.493788 1.408609 2.818580 5.521338 6.503829 0.000000 7.796245 3.777380 4.385774 5.004920 5.716630 4.940517 6.178600 6.551593 2.463585 5.231568 7.383439 2.815541 1.411252 6.603339 7.576946 2.432752 0.000000 8.164953 4.291657 5.215870 5.733834 6.113333 5.192533 6.430042 6.903796 2.864172 5.288936 7.518581 2.455497 2.457676 6.555835 7.584810 1.414896 1.413021 0.000000 4.982092 2.131097 1.102406 2.192882 3.492762 3.331196 3.994927 3.993953 2.710544 4.327971 5.292548 4.115182 2.617511 5.550434 5.960395 5.079003 3.970383 5.038227 0.000000 3.573866 2.094665 1.104578 2.179818 2.923901 2.524548 2.687426 2.747903 3.379279 3.647104 3.830532 4.566135 3.925034 4.562742 4.639985 5.819339 5.334917 6.155438 1.770010 0.000000 4.400360 2.949255 2.195953 1.105883 2.179532 4.014121 4.216533 3.501190 3.293234 5.321009 5.621760 4.236123 3.458046 6.471301 6.607458 5.106735 4.480822 5.225694 2.456805 3.086332 0.000000 3.481375 3.443327 2.174203 1.106728 2.200712 4.154826 3.923158 2.958042 4.352542 5.535828 5.176240 5.430677 4.659819 6.471724 6.325925 6.520390 5.894442 6.735197 2.610963 2.406407 1.785157 0.000000 2.520775 3.926448 3.490042 2.195838 1.103186 4.140324 3.490210 2.140872 4.716141 5.513170 4.563262 5.207746 5.499660 6.218681 5.829945 6.309010 6.546895 6.919908 4.350437 3.817127 2.600971 2.459661 0.000000 3.199940 2.655720 2.885361 2.170808 1.106959 2.914274 2.770335 2.159304 3.186728 4.171630 4.005585 3.453367 4.184246 5.046004 4.992223 4.577277 5.144773 5.328111 3.776653 3.492443 2.404369 3.083663 1.795404 0.000000 5.848090 2.677890 3.986968 5.166525 5.126074 2.177321 3.452866 4.764479 2.787313 1.094373 3.911089 2.814067 3.808942 2.171727 3.444145 3.819020 4.603022 4.621139 4.389462 4.109472 5.598338 6.027722 6.204635 4.728522 0.000000 2.436931 4.640023 4.927940 5.102571 4.115535 3.440601 2.156932 2.630072 5.846165 3.912048 1.095116 6.063367 7.115425 3.440961 2.184146 7.431425 8.309404 8.463922 5.968795 4.392849 6.064324 5.405981 4.587757 4.418347 5.005716 0.000000 5.551114 2.702130 4.097580 4.551977 4.127177 2.655265 3.619676 4.364567 2.185665 2.730826 4.437766 1.094443 3.440109 3.725489 4.492633 2.169106 3.909722 3.441773 4.662363 4.719269 4.618536 5.631696 5.018600 3.237691 2.681358 5.347511 0.000000 6.578031 2.745429 2.719637 3.595157 4.711735 4.108590 5.193288 5.429395 2.194599 4.721942 6.477075 3.447318 1.093993 6.105898 6.874419 3.912176 2.160899 3.436103 1.974796 3.570404 3.309478 4.265664 5.584131 4.552947 4.343917 7.319786 4.360945 0.000000 6.147821 4.625938 5.756632 6.783221 6.336537 3.448518 3.936071 5.431635 5.107137 2.165214 3.430654 4.901462 6.263917 1.095962 2.186335 5.891050 7.065029 6.915691 6.387117 5.509231 7.445824 7.509238 7.293564 6.051054 2.492950 4.354544 4.295548 6.744850 0.000000 4.873514 5.368827 6.126316 6.780228 5.982334 3.950073 3.459066 4.665832 6.297649 3.444102 2.174021 6.237619 7.597168 2.187958 1.094779 7.457404 8.625056 8.579108 7.013208 5.624278 7.652415 7.284252 6.694418 5.965777 4.347906 2.529270 5.439175 7.950069 2.523113 0.000000 7.904162 4.638826 5.902802 6.299577 6.133004 5.000546 6.080194 6.699824 3.450627 4.860229 6.904036 2.165041 3.914482 5.836302 6.809455 1.096019 3.430555 2.180866 6.115140 6.725479 5.978173 7.398705 6.899511 5.140721 4.345802 7.816934 2.482391 5.008158 6.097617 7.677450 0.000000 8.633771 4.653940 5.032326 5.625088 6.515259 5.892189 7.114826 7.416237 3.448679 6.198831 8.348580 3.911517 2.166738 7.577337 8.561462 3.430548 1.096033 2.178592 4.415389 5.965815 5.010977 6.398949 7.292320 6.029581 5.532276 9.262128 5.005699 2.468090 8.014857 9.612954 4.343838 0.000000 9.214730 5.386421 6.283377 6.747017 7.121930 6.262195 7.496050 7.959188 3.958951 6.281806 8.555524 3.448488 3.450462 7.500037 8.569374 2.186404 2.184529 1.094780 6.050527 7.234604 6.158975 7.732579 7.875435 6.300363 5.557328 9.502384 4.345729 4.336990 7.776679 9.534905 2.522031 2.518947 0.000000 0.7069695 0.3237980 0.2499796 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8862 LenP2D= 29614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.51D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.364235232623 -747.389174324319 -0.024939091696 -747.554536478964 -0.165362154646 -747.133854857911 0.420681621053 -747.632177084278 -0.498322226367 -747.662312283597 -0.030135199319 -747.664200984063 -0.001888700466 -747.664294799090 -0.000093815027 -747.664313416499 -0.000018617409 -747.664525562004 -0.000212145505 -747.664525913327 -0.000000351323 -747.664525980037 -0.000000066710 -747.664526316517 -0.000000336480 -747.664526326066 -0.000000009549 -747.664526327333 -0.000000001268 -747.664526327626 -0.000000000293 -747.664526327588 0.000000000038 -747.664526327613 -0.000000000025 -747.664526328 18 7.445334582816e+02 -4.264294583484e+03 1.509358595880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08352307e+00 -3.21443182e-01 -4.81149357e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.072236560 0.032357231 -0.002733508 0.005995283 0.008646146 0.013150390 -0.001079460 -0.001147946 -0.014047536 -0.010814561 0.011599057 -0.005059318 -0.002746244 0.002599635 0.016090533 -0.017630734 -0.001684401 -0.007555252 0.003568638 0.001818535 -0.002667858 -0.060492544 -0.023127008 0.007008246 0.012824479 -0.000067080 -0.012621936 -0.004962828 0.001014992 -0.001596853 0.011649348 0.002773003 0.001982803 0.004475404 -0.001716773 0.002727466 0.001204867 0.002090469 -0.001869130 -0.001331652 -0.012727813 0.000358742 0.008811163 -0.005665532 0.001745903 -0.001449085 -0.005333934 0.008509350 -0.008371902 0.005456301 -0.004925983 -0.010829259 -0.002350955 0.003837513 0.005959406 -0.000603957 0.003949376 -0.004816266 -0.001287789 0.004190362 0.000731616 -0.000982672 -0.000752705 0.000448471 -0.001892477 -0.001095195 0.001499894 -0.002341198 -0.003677399 -0.000108071 -0.001596701 -0.003936643 -0.001962015 0.000267075 -0.002051929 -0.000638371 0.001376553 0.000407754 0.003524952 -0.001033953 0.000832866 -0.000223271 0.001208462 -0.003707824 -0.000655107 -0.003300854 -0.001005729 0.003946844 -0.002888905 0.001216549 -0.000319964 -0.001851062 0.003527865 -0.003166154 0.001447574 -0.002143028 -0.005279437 -0.001054021 0.001912107 0.072236560 0.011637315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.676410105068 -747.676432904917 -0.000022799849 -747.676428771327 0.000004133591 -747.676433437730 -0.000004666404 -747.676433572800 -0.000000135069 -747.676433587552 -0.000000014753 -747.676433589870 -0.000000002317 -747.676433589929 -0.000000000060 -747.676433589955 -0.000000000025 -747.676433590 9 7.438072850002e+02 -4.229487419943e+03 1.492374424164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746377 -14.039374 -9.984198 -9.961770 -9.956968 -9.944324 -9.919786 -9.918493 -9.913194 -9.912167 -9.911306 -9.911297 -9.911271 -9.910215 -9.909840 -9.907737 -9.905101 -9.903885 -0.940603 -0.887986 -0.785957 -0.771719 -0.732144 -0.699401 -0.688252 -0.681099 -0.672497 -0.629394 -0.592798 -0.574307 -0.553404 -0.542437 -0.521714 -0.501679 -0.488562 -0.453299 -0.444605 -0.438627 -0.422720 -0.417498 -0.409126 -0.396392 -0.394453 -0.386313 -0.381871 -0.378714 -0.359781 -0.350992 -0.342375 -0.333378 -0.331473 -0.324485 -0.317824 -0.312682 -0.306214 -0.305371 -0.298595 -0.270327 -0.238022 -0.234532 -0.230142 -0.195883 -0.174654 -0.090358 -0.053161 -0.041957 -0.024313 -0.010360 0.069458 0.082389 0.085919 0.091967 0.097570 0.104663 0.112547 0.119290 0.123267 0.126982 0.131946 0.134617 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32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85915 0.97568 0.86831 1.10036 1.26191 1.00164 0.25007 0.41017 0.36444 1.15909 0.83110 0.80311 0.77361 0.94385 1.00644 1.14512 0.07350 0.17784 0.35508 1.17432 0.81419 0.73186 0.65676 0.95528 0.79390 0.88487 0.24686 0.07843 0.13093 1.17432 0.81422 0.72885 0.60845 0.90879 0.88510 0.85854 0.17009 0.14289 0.08751 1.17426 0.81413 0.72412 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0.07938 0.16663 0.10060 1.17439 0.81419 0.75212 0.53307 0.93195 0.81724 0.86208 0.12698 0.16467 0.08696 0.51771 0.26431 0.51471 0.22291 0.51360 0.25584 0.51189 0.26318 0.50953 0.24417 0.50929 0.24866 0.51389 0.21463 0.51003 0.20991 0.51510 0.22034 0.51778 0.26142 0.51550 0.25333 0.51522 0.24971 0.51601 0.25753 0.51622 0.25948 0.51556 0.25382 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.224269 -0.268743 -0.467390 -0.378764 -0.518470 0.266701 0.142926 0.082179 0.426402 -0.357287 -0.359145 -0.376611 -0.390932 -0.225966 -0.254728 -0.220137 -0.220839 -0.263647 0.217975 0.262386 0.230560 0.224929 0.246299 0.242050 0.271482 0.280061 0.264558 0.220799 0.231169 0.235080 0.226462 0.224294 0.230615 0.00000 -1.24524564e+00 -3.99036384e-01 -3.71737504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1651 -1.0142 -0.9449 3.4553 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0.000023497 0.000019777 -0.000016128 0.000069907 -0.000017251 0.000002891 -0.000075500 -0.000091828 0.000062102 -0.000016515 0.000059464 -0.000071785 -0.000047793 -0.000003403 0.000035583 0.000012018 0.000002129 -0.000002060 -0.000026052 0.000001118 0.000011596 -0.000013351 -0.000032996 -0.000000588 -0.000014006 -0.000010362 -0.000036213 0.000023529 -0.000017924 -0.000041958 -0.000003116 0.000004054 -0.000010574 0.000008516 0.000023026 -0.000033143 0.000008290 0.000013376 -0.000025684 0.000017711 -0.000005045 -0.000028942 -0.000010461 0.000009847 0.000002806 -0.000003322 0.000015778 0.000017900 -0.000003336 0.000009783 -0.000007174 0.000003161 -0.000000837 -0.000000700 0.000001873 -0.000005314 -0.000003381 222.1772999999999 AuxInfo=1/0/N:18,16,17,15,14,4,12,13,11,10,5,3,9,7,6,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s9;s9;s10;s11s14;s12;s13;s16s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000294789 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,4,12,13,11,10,5,3,9,7,6,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s9;s9;s10;s11s14;s12;s13;s16s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2348.inp" -scrdir="/scratch/" chk=000294789-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 000294789 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000261 0.000064 0.059965 0.018404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.590717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.6292857713 210 492 210 63 63 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 33 33 33 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,15,14,4,12,13,11,10,5,3,9,7,6,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s9;s9;s10;s11s14;s12;s13;s16s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.258822 0.000000 3.942794 1.485723 0.000000 3.450750 2.522051 1.544957 0.000000 2.431287 2.835578 2.539884 1.554150 0.000000 3.724657 1.426505 2.479235 3.345644 3.075852 0.000000 2.413785 2.492664 2.946798 3.334939 2.613209 1.435331 0.000000 1.269447 3.031166 2.904717 2.573171 1.529974 2.597048 1.504641 0.000000 5.502726 1.427663 2.534705 3.336151 3.713668 2.500097 3.721929 4.238920 0.000000 4.876904 2.465057 3.684164 4.728363 4.467828 1.424968 2.463897 3.872394 3.043492 0.000000 2.824352 3.774958 4.286853 4.707173 3.860761 2.464811 1.425139 2.495300 4.926648 2.817392 0.000000 6.009294 2.475497 3.788528 4.343457 4.285598 2.960535 4.121452 4.758191 1.426866 3.138558 5.126254 0.000000 6.548188 2.489904 2.997371 3.785300 4.590892 3.770826 4.965117 5.321094 1.424345 4.262736 6.217430 2.444957 0.000000 5.076197 3.753287 4.821390 5.762852 5.270055 2.460984 2.840129 4.336422 4.428016 1.405204 2.435388 4.358124 5.667517 0.000000 4.227720 4.275122 5.071523 5.762205 5.034280 2.855335 2.467537 3.803498 5.222120 2.452745 1.403407 5.235072 6.522312 1.420394 0.000000 7.352646 3.767104 4.957638 5.439941 5.478822 4.354518 5.525765 6.106485 2.465200 4.364504 6.493787 1.408609 2.818579 5.521337 6.503828 0.000000 7.796245 3.777380 4.385774 5.004921 5.716630 4.940518 6.178600 6.551593 2.463586 5.231569 7.383439 2.815542 1.411252 6.603339 7.576946 2.432752 0.000000 8.164953 4.291657 5.215871 5.733834 6.113333 5.192534 6.430042 6.903796 2.864172 5.288936 7.518581 2.455498 2.457676 6.555835 7.584810 1.414896 1.413021 0.000000 4.982092 2.131097 1.102406 2.192883 3.492762 3.331196 3.994926 3.993952 2.710543 4.327971 5.292547 4.115182 2.617511 5.550434 5.960395 5.079003 3.970383 5.038227 0.000000 3.573867 2.094665 1.104578 2.179819 2.923901 2.524548 2.687426 2.747903 3.379279 3.647104 3.830532 4.566135 3.925035 4.562741 4.639985 5.819338 5.334917 6.155438 1.770010 0.000000 4.400360 2.949256 2.195953 1.105884 2.179532 4.014122 4.216534 3.501190 3.293234 5.321009 5.621760 4.236123 3.458046 6.471302 6.607458 5.106736 4.480823 5.225694 2.456805 3.086332 0.000000 3.481375 3.443327 2.174202 1.106728 2.200711 4.154826 3.923158 2.958041 4.352541 5.535828 5.176240 5.430676 4.659819 6.471723 6.325925 6.520389 5.894442 6.735196 2.610962 2.406407 1.785157 0.000000 2.520775 3.926448 3.490041 2.195837 1.103185 4.140324 3.490210 2.140872 4.716140 5.513170 4.563262 5.207745 5.499660 6.218680 5.829945 6.309009 6.546895 6.919907 4.350437 3.817127 2.600971 2.459661 0.000000 3.199939 2.655721 2.885361 2.170808 1.106960 2.914275 2.770335 2.159304 3.186728 4.171631 4.005585 3.453366 4.184246 5.046004 4.992223 4.577277 5.144773 5.328111 3.776653 3.492443 2.404369 3.083663 1.795404 0.000000 5.848089 2.677889 3.986969 5.166524 5.126074 2.177320 3.452866 4.764479 2.787313 1.094373 3.911088 2.814067 3.808942 2.171727 3.444144 3.819020 4.603022 4.621139 4.389461 4.109472 5.598338 6.027721 6.204634 4.728522 0.000000 2.436931 4.640022 4.927940 5.102570 4.115535 3.440600 2.156931 2.630072 5.846164 3.912048 1.095117 6.063367 7.115425 3.440960 2.184146 7.431424 8.309404 8.463922 5.968794 4.392849 6.064324 5.405980 4.587756 4.418347 5.005715 0.000000 5.551114 2.702131 4.097581 4.551977 4.127177 2.655266 3.619676 4.364567 2.185666 2.730826 4.437765 1.094443 3.440110 3.725489 4.492633 2.169106 3.909723 3.441774 4.662364 4.719270 4.618537 5.631696 5.018600 3.237691 2.681358 5.347511 0.000000 6.578030 2.745429 2.719637 3.595157 4.711735 4.108591 5.193288 5.429394 2.194599 4.721942 6.477075 3.447318 1.093993 6.105898 6.874419 3.912175 2.160899 3.436103 1.974796 3.570404 3.309478 4.265664 5.584130 4.552947 4.343916 7.319785 4.360945 0.000000 6.147822 4.625938 5.756633 6.783221 6.336537 3.448517 3.936071 5.431635 5.107137 2.165214 3.430654 4.901462 6.263918 1.095963 2.186335 5.891050 7.065030 6.915691 6.387117 5.509231 7.445825 7.509238 7.293564 6.051055 2.492951 4.354545 4.295548 6.744850 0.000000 4.873514 5.368827 6.126316 6.780227 5.982334 3.950073 3.459066 4.665832 6.297649 3.444101 2.174021 6.237618 7.597168 2.187957 1.094779 7.457403 8.625056 8.579108 7.013208 5.624278 7.652415 7.284252 6.694418 5.965777 4.347905 2.529271 5.439174 7.950069 2.523113 0.000000 7.904162 4.638826 5.902803 6.299577 6.133004 5.000546 6.080194 6.699824 3.450628 4.860229 6.904036 2.165042 3.914482 5.836302 6.809455 1.096019 3.430554 2.180867 6.115140 6.725479 5.978174 7.398705 6.899511 5.140721 4.345802 7.816934 2.482391 5.008158 6.097617 7.677450 0.000000 8.633770 4.653939 5.032326 5.625088 6.515259 5.892189 7.114825 7.416236 3.448679 6.198831 8.348580 3.911517 2.166737 7.577336 8.561461 3.430548 1.096032 2.178591 4.415389 5.965815 5.010977 6.398948 7.292320 6.029581 5.532276 9.262128 5.005699 2.468090 8.014856 9.612953 4.343838 0.000000 9.214729 5.386422 6.283377 6.747017 7.121930 6.262195 7.496050 7.959188 3.958952 6.281806 8.555524 3.448488 3.450461 7.500037 8.569374 2.186404 2.184529 1.094780 6.050527 7.234604 6.158976 7.732579 7.875435 6.300363 5.557328 9.502383 4.345729 4.336990 7.776679 9.534904 2.522030 2.518947 0.000000 C16H15NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,16,17,15,14,4,12,13,11,10,5,3,9,7,6,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s6;s1s5s7;s2;s6;s7;s9;s9;s10;s11s14;s12;s13;s16s17;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7069695 0.3237981 0.2499796 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= 9591 NPrTT= 49251 LenC2= 8862 LenP2D= 29614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.51D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.380515710297 -747.354506858557 0.026008851740 -747.544195138535 -0.189688279979 -747.628010726861 -0.083815588325 -747.673326637058 -0.045315910198 -747.675541977015 -0.002215339956 -747.676082018721 -0.000540041706 -747.676143879123 -0.000061860403 -747.676150548315 -0.000006669191 -747.676390118249 -0.000239569934 -747.676390214712 -0.000000096463 -747.676390550079 -0.000000335368 -747.676390770071 -0.000000219992 -747.676390809866 -0.000000039795 -747.676390812139 -0.000000002273 -747.676390812458 -0.000000000319 -747.676390812522 -0.000000000064 -747.676390812517 0.000000000005 -747.676390813 18 7.438074934341e+02 -4.229487617373e+03 1.492374447355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139702. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 8.12D+02 1.93D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.30D+02 1.68D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 5.50D-01 6.59D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 2.22D-04 1.09D-03. 70 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 3.90D-08 2.12D-05. 5 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 4.50D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.61D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.125 -6.828 182.943 -3.910 8.465 115.292 537.223 5.678 353.847 -23.038 28.521 216.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2465S 2018-04-17T05:42:02.000+02:00 -18.74638 -14.03937 -9.98420 -9.96177 -9.95697 -9.94431 -9.91979 -9.91849 -9.91320 -9.91216 -9.91130 -9.91130 -9.91127 -9.91021 -9.90984 -9.90773 -9.90510 -9.90388 -0.94061 -0.88798 -0.78596 -0.77172 -0.73214 -0.69940 -0.68825 -0.68110 -0.67250 -0.62939 -0.59280 -0.57431 -0.55340 -0.54244 -0.52171 -0.50168 -0.48856 -0.45330 -0.44460 -0.43862 -0.42272 -0.41750 -0.40912 -0.39639 -0.39445 -0.38631 -0.38187 -0.37871 -0.35978 -0.35099 -0.34238 -0.33338 -0.33147 -0.32448 -0.31783 -0.31268 -0.30621 -0.30537 -0.29860 -0.27033 -0.23802 -0.23453 -0.23014 -0.19589 -0.17465 -0.09036 -0.05316 -0.04195 -0.02432 -0.01036 0.06946 0.08239 0.08592 0.09196 0.09757 0.10466 0.11256 0.11929 0.12327 0.12698 0.13195 0.13462 0.13782 0.14499 0.15059 0.15744 0.16101 0.17789 0.17986 0.18513 0.19420 0.19692 0.21087 0.21820 0.22148 0.23017 0.24041 0.25182 0.25425 0.26653 0.26738 0.27570 0.28343 0.28847 0.29325 0.30120 0.30778 0.31317 0.32075 0.32941 0.33226 0.33508 0.34725 0.35164 0.35598 0.36317 0.36841 0.37395 0.37626 0.37931 0.38302 0.39457 0.39833 0.40165 0.41141 0.41589 0.42061 0.42818 0.43023 0.44146 0.44512 0.45512 0.46472 0.47342 0.48211 0.50128 0.51258 0.51889 0.52616 0.54067 0.54849 0.55464 0.56663 0.57311 0.61155 0.61653 0.62087 0.62809 0.63107 0.64550 0.64944 0.67066 0.69695 0.70942 0.71519 0.73436 0.79014 0.81668 0.85053 0.87157 0.87909 0.89529 0.91364 0.92784 0.93946 0.94843 0.95308 0.96065 0.98467 0.98974 1.00298 1.01899 1.02966 1.05850 1.08409 1.09940 1.11833 1.13368 1.14005 1.14960 1.17003 1.18897 1.20227 1.21459 1.23360 1.27170 1.29007 1.31507 1.34987 1.44344 1.48334 1.49858 1.61847 1.69145 22.28175 22.34251 22.48807 22.54694 22.55189 22.56239 22.57595 22.59263 22.62512 22.63683 22.66355 22.67412 22.67746 22.70469 22.76921 22.77635 31.58608 41.55349 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.224268 -0.268731 -0.467019 -0.379017 -0.518280 0.266683 0.142923 0.082090 0.426301 -0.357269 -0.359197 -0.376605 -0.390813 -0.225942 -0.254723 -0.220164 -0.220831 -0.263649 0.217952 0.262257 0.230575 0.224952 0.246289 0.242020 0.271474 0.280083 0.264527 0.220775 0.231166 0.235081 0.226459 0.224290 0.230611 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 16 17 18 O N C C C C C C C C C C C C C C C C -0.224268 -0.268731 0.013190 0.076510 -0.029971 0.266683 0.142923 0.082090 0.426301 -0.085795 -0.079114 -0.112078 -0.170038 0.005224 -0.019642 0.006295 0.003459 -0.033038 0.00000 1.26041315e+00 3.52405265e-01 -3.67334355e-01 2.70125384e+02 -6.82797296e+00 1.82943142e+02 -3.90979873e+00 8.46541926e+00 1.15291978e+02 -8.5866 -6.3569 -3.0347 -0.0006 -0.0006 0.0006 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