Gaussian 09 GINC-KIMIK2025 CBGUSER 000095401 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,10,8,6,4,7,9,5,3,2,1/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s6;s2s7;s8;s5;s10;s12;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24331.inp" -scrdir="/scratch/" chk=000095401.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095401 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 5 3 9 4 14 6 15 16 7 11 17 8 18 19 9 20 21 10 22 23 24 25 12 26 27 28 29 30 13 31 32 33 34 35 1.4301 1.4309 1.43 1.4271 1.5192 1.0984 1.5285 1.0978 1.097 1.53 1.5213 1.0973 1.5305 1.0964 1.0968 1.5236 1.0948 1.0975 1.5304 1.0967 1.0968 1.0944 1.0962 1.5301 1.0971 1.0971 1.0953 1.0941 1.0956 1.5207 1.0966 1.0965 1.0945 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 1 1 1 2 2 4 3 3 3 6 6 15 1 1 1 7 7 11 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 2 2 2 7 7 24 8 8 8 12 12 26 5 5 5 28 28 29 10 10 10 13 13 31 12 12 12 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 9 2 4 14 4 14 14 6 15 16 15 16 16 7 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 111.0586 110.9174 112.4435 107.7896 109.5049 107.8036 109.7447 109.4883 111.4892 109.5495 109.6494 109.2165 110.4697 106.3283 109.4089 108.148 108.6314 111.4895 110.2681 108.8253 111.3239 110.3499 109.4599 108.9802 109.4684 107.1626 109.958 111.1567 108.8791 110.6491 108.0091 108.0983 111.2189 109.725 109.6476 109.5837 109.3904 107.1866 109.9243 108.0597 109.3138 110.3324 111.3279 107.799 113.3465 109.3286 109.1936 108.949 109.0638 106.7473 110.335 111.3149 111.0494 108.6214 106.6079 108.7638 113.5505 109.3201 109.3089 108.8623 108.7545 106.8249 110.3534 110.866 110.8821 108.1751 108.182 108.2852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 5 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 11 11 11 17 17 17 1 1 1 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 10 10 10 31 31 31 32 32 32 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 3 3 5 5 5 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 14 7 11 17 1 4 14 7 24 25 6 15 16 6 15 16 6 15 16 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 28 29 30 28 29 30 28 29 30 10 22 23 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 12 26 27 12 26 27 12 26 27 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 -60.7636 -179.4465 61.5179 56.6841 178.3 -63.7393 60.5122 179.1868 -61.6336 -56.6093 -177.0691 65.868 -179.1908 59.8009 -56.5311 59.1981 -61.8102 -178.1423 -60.1446 178.8471 62.515 178.6445 -60.2128 57.4874 -60.153 60.9897 178.6899 56.4564 177.5992 -64.7006 -53.7862 -176.6626 64.3654 -173.3652 63.7583 -55.2137 65.6329 -57.2435 -176.2155 59.0182 179.6916 -58.9669 179.3412 -59.9853 61.3561 -58.8184 61.8551 -176.8035 -178.4559 60.1327 -57.3394 59.6039 -61.8075 -179.2796 -57.3038 -178.7152 63.8126 53.9102 172.9863 -67.3678 177.0848 -63.839 55.8068 -64.7776 54.2985 173.9444 179.0162 57.2667 -59.1847 -59.4899 178.7606 62.3092 57.7491 -64.0004 179.5482 178.9328 -59.2963 57.3088 -59.1056 62.6653 179.2703 57.0612 178.8321 -64.5629 179.9721 60.1405 -60.1773 57.9466 -61.8849 177.7972 -58.0951 -177.9267 61.7555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6599 LenP2D= 21434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.58D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00362 0.00367 0.00369 0.00429 0.00484 0.00493 0.00712 0.01328 0.02132 0.03441 0.03455 0.03479 0.03534 0.03542 0.03574 0.03614 0.04178 0.04802 0.04815 0.04834 0.04878 0.04918 0.05071 0.05263 0.05535 0.05538 0.05625 0.05678 0.05754 0.05970 0.06226 0.07827 0.08169 0.08315 0.08424 0.08450 0.08459 0.08478 0.09003 0.09887 0.11596 0.12032 0.12219 0.12267 0.12270 0.12294 0.12311 0.14431 0.15372 0.15884 0.15999 0.16002 0.16004 0.16068 0.16122 0.18730 0.19535 0.21216 0.21602 0.21887 0.21923 0.22028 0.23504 0.27762 0.28851 0.29363 0.29400 0.29494 0.29775 0.30174 0.30609 0.31368 0.33813 0.33914 0.33976 0.34002 0.34008 0.34014 0.34038 0.34042 0.34050 0.34056 0.34067 0.34073 0.34106 0.34181 0.34206 0.34276 0.34291 0.34292 0.34300 0.34316 0.34476 0.36156 0.37015 0.38549 0.39516 0.41497 RFO step: Lambda=-2.31137598D-07. 1 2 3 0.00183696 0.00000190 0.00000000 0.00000160 0.00000026 0.00000026 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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.76797 2.81429 2.77177 2.79081 2.87845 2.11693 2.91815 2.09025 2.09101 2.91980 2.88653 2.10934 2.91873 2.09120 2.09893 2.91264 2.09370 2.08903 2.91995 2.09775 2.09860 2.08176 2.10519 2.92095 2.09834 2.09791 2.08525 2.08860 2.08664 2.91788 2.09627 2.09610 2.08939 2.09110 2.09102 1.94187 1.92578 1.94538 1.88782 1.89139 1.89069 1.88352 1.96596 1.97132 1.87841 1.88108 1.92648 1.92962 1.87335 1.90513 1.85766 1.88106 1.99125 1.89923 1.92619 1.96567 1.90054 1.91221 1.91673 1.90556 1.86015 1.91501 1.92138 1.90158 1.92142 1.91195 1.89223 1.97400 1.90575 1.91200 1.90673 1.90731 1.85420 1.92728 1.84047 1.90768 1.96022 1.92362 1.90236 1.97870 1.90878 1.90678 1.90566 1.90613 1.85363 1.92785 1.93074 1.92245 1.89717 1.88810 1.89660 1.97177 1.90562 1.90457 1.91201 1.91198 1.85416 1.94755 1.93668 1.93621 1.88143 1.88167 1.87751 -1.05870 -3.13541 1.01147 0.99985 -3.12660 -1.06021 1.05254 3.12755 -1.02232 -1.00702 -3.12848 1.11194 -3.04471 1.10754 -0.90794 1.12744 -1.00350 -3.01898 -0.95469 -3.08562 1.18208 -3.11175 -0.98129 1.04695 -1.00803 1.12243 -3.13251 1.06206 -3.09067 -1.06243 -0.95118 -3.06837 1.14194 -3.02653 1.13946 -0.93341 1.09743 -1.01976 -3.09263 1.02295 3.12429 -1.06176 3.12504 -1.05679 1.04033 -1.01353 1.08782 -3.09824 -3.14020 1.01600 -1.00794 1.02170 -1.10529 -3.12922 -1.01195 -3.13894 1.12031 0.96707 3.01600 -1.14241 3.08424 -1.15002 0.97476 -1.11972 0.92921 3.05399 -3.12787 1.02431 -0.99772 -1.00142 -3.13243 1.12873 1.02044 -1.11057 -3.13260 3.14135 -1.00968 1.01000 -1.00909 1.12306 -3.14044 1.01083 -3.14020 -1.12052 -3.13963 1.04499 -1.04108 1.01499 -1.08357 3.11354 -1.01244 -3.11101 1.08611 -0.00016 -0.00003 0.00001 -0.00011 0.00000 0.00011 0.00005 0.00002 0.00002 0.00001 0.00004 0.00004 0.00007 0.00002 0.00002 0.00007 0.00000 0.00005 0.00005 0.00002 0.00002 0.00003 0.00006 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00005 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 -0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 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-0.00007 0.00074 0.00076 0.00071 0.00071 0.00073 0.00068 0.00079 0.00080 0.00075 2.76729 2.81434 2.77181 2.79042 2.87850 2.11719 2.91832 2.09029 2.09103 2.91970 2.88663 2.10940 2.91897 2.09125 2.09894 2.91283 2.09368 2.08919 2.92012 2.09776 2.09862 2.08186 2.10531 2.92099 2.09839 2.09796 2.08534 2.08864 2.08670 2.91802 2.09634 2.09616 2.08949 2.09114 2.09107 1.94217 1.92583 1.94558 1.88828 1.89182 1.89022 1.88333 1.96555 1.97104 1.87845 1.88107 1.92635 1.92985 1.87351 1.90504 1.85778 1.88088 1.99126 1.89944 1.92610 1.96580 1.90043 1.91228 1.91651 1.90549 1.86036 1.91524 1.92168 1.90127 1.92174 1.91153 1.89208 1.97391 1.90567 1.91200 1.90671 1.90739 1.85433 1.92716 1.84057 1.90787 1.96006 1.92386 1.90209 1.97875 1.90875 1.90675 1.90569 1.90608 1.85366 1.92795 1.93066 1.92249 1.89715 1.88797 1.89669 1.97186 1.90562 1.90458 1.91195 1.91194 1.85415 1.94751 1.93676 1.93626 1.88139 1.88164 1.87748 -1.05838 -3.13491 1.01193 0.99932 -3.12708 -1.06083 1.05248 3.12786 -1.02290 -1.00691 -3.12817 1.11240 -3.04285 1.10972 -0.90597 1.12907 -1.00154 -3.01724 -0.95225 -3.08286 1.18463 -3.11062 -0.98044 1.04804 -1.00714 1.12304 -3.13167 1.06322 -3.08979 -1.06132 -0.95075 -3.06868 1.14182 -3.02621 1.13905 -0.93364 1.09772 -1.02022 -3.09290 1.02290 3.12424 -1.06173 3.12498 -1.05686 1.04035 -1.01338 1.08796 -3.09801 -3.13965 1.01668 -1.00736 1.02246 -1.10439 -3.12843 -1.01127 -3.13813 1.12102 0.96700 3.01588 -1.14280 3.08491 -1.14940 0.97510 -1.11929 0.92958 3.05409 -3.12741 1.02472 -0.99731 -1.00114 -3.13220 1.12896 1.02091 -1.11015 -3.13217 3.14126 -1.00979 1.00988 -1.00917 1.12297 -3.14054 1.01079 -3.14026 -1.12059 -3.13890 1.04574 -1.04038 1.01570 -1.08284 3.11422 -1.01165 -3.11020 1.08686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000024 0.007661 0.001837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.474350e-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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 5 3 9 4 14 6 15 16 7 11 17 8 18 19 9 20 21 10 22 23 24 25 12 26 27 28 29 30 13 31 32 33 34 35 1.4647 1.4893 1.4668 1.4768 1.5232 1.1202 1.5442 1.1061 1.1065 1.5451 1.5275 1.1162 1.5445 1.1066 1.1107 1.5413 1.1079 1.1055 1.5452 1.1101 1.1105 1.1016 1.114 1.5457 1.1104 1.1102 1.1035 1.1052 1.1042 1.5441 1.1093 1.1092 1.1057 1.1066 1.1065 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 1 1 1 2 2 4 3 3 3 6 6 15 1 1 1 7 7 11 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 2 2 2 7 7 24 8 8 8 12 12 26 5 5 5 28 28 29 10 10 10 13 13 31 12 12 12 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 9 2 4 14 4 14 14 6 15 16 15 16 16 7 11 17 11 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 111.2608 110.3388 111.4623 108.1644 108.3689 108.3287 107.918 112.6412 112.9482 107.6249 107.7777 110.3795 110.5589 107.3349 109.1557 106.4359 107.7769 114.0903 108.8181 110.3627 112.6248 108.893 109.5614 109.8205 109.1807 106.5788 109.7219 110.0871 108.9523 110.0892 109.5466 108.4166 113.1018 109.1917 109.5498 109.2475 109.2811 106.2377 110.4252 105.4511 109.3022 112.3124 110.2152 108.997 113.3711 109.3653 109.2506 109.186 109.213 106.2049 110.4577 110.6235 110.1485 108.6996 108.1801 108.6673 112.9739 109.184 109.124 109.5503 109.5484 106.2357 111.5865 110.9638 110.9369 107.7978 107.8116 107.5733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 5 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 11 11 11 17 17 17 1 1 1 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 10 10 10 31 31 31 32 32 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 3 3 5 5 5 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 14 7 11 17 1 4 14 7 24 25 6 15 16 6 15 16 6 15 16 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 28 29 30 28 29 30 28 29 30 10 22 23 10 22 23 10 22 23 2 24 25 2 24 25 2 24 25 12 26 27 12 26 27 12 26 27 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 -60.6589 -179.6458 57.9529 57.287 -179.1411 -60.7453 60.3063 179.1953 -58.5749 -57.698 -179.2485 63.7093 -174.4488 63.4574 -52.0212 64.5973 -57.4964 -172.975 -54.6995 -176.7933 67.7281 -178.29 -56.224 59.9859 -57.7558 64.3103 -179.4799 60.8514 -177.0825 -60.8727 -54.4983 -175.8047 65.4286 -173.4073 65.2864 -53.4804 62.8782 -58.4281 -177.1948 58.6105 179.0089 -60.8345 179.0517 -60.5499 59.6067 -58.0708 62.3276 -177.5158 -179.9202 58.2123 -57.7506 58.5393 -63.3282 -179.2912 -57.9805 -179.848 64.1891 55.4088 172.8038 -65.4555 176.7139 -65.8911 55.8495 -64.155 53.24 174.9807 -179.2136 58.6887 -57.1649 -57.3774 -179.4751 64.6713 58.4667 -63.631 -179.4846 179.9862 -57.8507 57.8686 -57.8164 64.3467 -179.9339 57.9165 -179.9203 -64.201 -179.8878 59.8733 -59.6498 58.1547 -62.0842 178.3927 -58.0086 -178.2475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,10,8,6,4,7,9,5,3,2,1/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s6;s2s7;s8;s5;s10;s12;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377317 0.000000 1.430129 1.429988 0.000000 2.383436 2.383537 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2.817105 4.490314 2.191641 6.022655 1.114019 6.818941 4.269757 8.322757 9.273781 2.418848 4.583515 4.777430 2.606141 4.144247 4.413822 2.505122 3.101609 6.367623 6.544149 1.803767 0.000000 6.531055 5.634186 5.271094 4.249158 7.665837 2.813562 7.956808 2.181367 6.868010 1.110393 8.905553 2.179509 2.801645 5.191346 4.794179 4.460995 7.578564 3.151564 2.583015 8.865651 8.304695 3.096236 2.533663 7.291355 6.777566 0.000000 6.546538 5.184981 5.243060 4.240115 7.665311 2.799715 7.653288 2.179711 6.473198 1.110164 8.940429 2.179690 2.802767 5.436081 4.452052 4.802327 7.773580 2.583771 3.118986 8.588555 7.826761 2.538176 3.095691 6.661778 6.592341 1.775803 0.000000 2.649703 4.867443 4.020415 4.916529 2.174651 6.335237 3.527857 7.407669 4.694171 8.805407 1.103469 9.953426 11.326085 4.208410 5.112299 4.659905 2.513328 6.756530 6.452898 3.878341 3.786639 7.549177 7.266919 5.637376 4.929303 8.893523 9.117317 0.000000 3.395876 4.963101 4.594386 5.810648 2.178086 7.129518 2.848570 8.378854 4.286105 9.696013 1.105241 10.961179 12.266623 4.750525 5.950800 5.852080 2.544313 7.298313 7.257682 2.711805 3.122850 8.484068 8.438688 5.033124 4.535325 9.795400 9.824332 1.794777 0.000000 2.664006 4.423937 4.038013 4.936868 2.171274 6.395290 2.833485 7.452717 4.202768 8.875430 1.104200 10.007377 11.398554 4.589496 4.791692 4.987536 3.099988 6.596772 6.769172 3.263293 2.576664 7.364790 7.507460 4.910011 4.801162 9.152463 9.027686 1.788080 1.795008 0.000000 7.636867 7.179866 6.666511 5.271848 9.000430 4.253884 9.441513 2.809686 8.583676 2.178672 9.994504 1.109301 2.181990 6.862356 5.454117 5.199925 9.104269 4.791850 4.450595 10.464426 9.578878 3.126046 2.586709 9.034372 8.711012 2.534241 3.093781 9.851504 11.009532 10.049304 0.000000 7.650727 6.833342 6.644672 5.265135 9.000418 4.244777 9.187596 2.808845 8.271308 2.177825 10.026274 1.109208 2.181897 7.049206 5.157078 5.496158 9.267359 4.439026 4.781092 10.231026 9.168338 2.575983 3.139776 8.534510 8.567492 3.093106 2.532589 10.054669 11.035861 9.936760 1.774523 0.000000 9.768949 8.851407 8.640709 7.350032 11.060271 6.095355 11.270592 4.781762 10.208954 3.540081 12.175752 2.205188 1.105659 8.810173 7.462316 7.498053 11.155696 6.268031 6.264202 12.257905 11.385335 4.935199 4.945042 10.454909 10.314311 3.819045 3.819041 12.146710 13.154096 12.208812 2.531331 2.530337 0.000000 9.074138 8.101324 7.842004 6.715220 10.256546 5.315528 10.495563 4.283932 9.354330 2.843434 11.468336 2.198014 1.106560 7.806358 7.075048 6.868190 10.194020 5.506334 5.198752 11.412908 10.771766 4.812092 4.474384 9.655583 9.286786 2.615776 3.166145 11.430821 12.384019 11.651884 2.547682 3.108185 1.787427 0.000000 9.084357 7.792077 7.821636 6.708472 10.254852 5.306532 10.264497 4.282158 9.064767 2.841260 11.494680 2.197644 1.106522 7.970296 6.845985 7.095258 10.339053 5.198347 5.484269 11.196055 10.404397 4.471237 4.816491 9.184582 9.149365 3.161646 2.614687 11.606037 12.405962 11.552945 3.108039 2.548135 1.787553 1.785565 0.000000 2.4898048 0.2152651 0.2028664 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6559 LenP2D= 21229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.70D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.675333791288 -581.787724997500 -0.112391206213 -582.016509209517 -0.228784212017 -582.019351827399 -0.002842617881 -582.023064284551 -0.003712457152 -582.023102526965 -0.000038242414 -582.023107489173 -0.000004962208 -582.023275078786 -0.000167589613 -582.023275229215 -0.000000150430 -582.023275248660 -0.000000019445 -582.023275290769 -0.000000042109 -582.023275293598 -0.000000002829 -582.023275293623 -0.000000000024 -582.023275293607 0.000000000016 -582.023275294 14 5.798575250997e+02 -3.023021940211e+03 1.027774444080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.24515601e-01 3.27319858e-01 5.42759609e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008573515 -0.019575010 -0.010586991 0.019040792 0.005914860 -0.014601761 0.023298721 -0.015632846 -0.005698818 0.000855628 0.004478926 -0.002342997 -0.028137487 0.003104897 -0.003391788 0.002027583 -0.005489400 -0.003868675 -0.002024434 0.003279958 -0.000309291 0.001462395 0.005937541 0.005313036 -0.015854693 0.013572484 0.001242370 0.003125653 -0.003705588 -0.002624471 0.002334039 -0.006522317 0.000222993 -0.002287040 -0.000897965 -0.000738338 0.002990565 0.000592040 0.000390053 -0.003969773 0.004559973 0.014396789 -0.003765901 0.000417791 -0.005459050 -0.001638264 -0.004471845 0.004572440 -0.000158187 0.003876092 0.012301036 -0.002903117 0.005206505 -0.001656561 0.001052983 0.001981124 0.008415142 -0.006432291 0.002742843 0.003143217 -0.001414854 -0.002030754 -0.005387004 -0.000323888 -0.001760009 -0.007752021 0.000687330 -0.008069507 0.002436078 0.003328782 0.004677365 -0.003160398 -0.001851685 0.001827235 0.012102825 -0.000378477 0.001957762 0.008055269 -0.000664918 0.007834245 -0.002662464 0.000115450 -0.005419208 0.003675233 -0.005578103 0.002949087 0.002118367 0.000649346 0.001664959 -0.006140633 -0.000560689 -0.008014231 0.002329770 -0.001116111 -0.002707983 -0.007896475 0.007476290 -0.001627828 -0.001200102 0.001295858 0.002155806 0.007277738 0.000744984 0.007192994 -0.002514516 0.028137487 0.006983911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.032780965384 -582.032890268205 -0.000109302821 -582.033133511699 -0.000243243494 -582.033132645102 0.000000866597 -582.033134037700 -0.000001392599 -582.033134042451 -0.000000004751 -582.033134059327 -0.000000016876 -582.033134059493 -0.000000000166 -582.033134059539 -0.000000000046 -582.033134059545 -0.000000000006 -582.033134060 10 5.789821475835e+02 -2.994412030161e+03 1.014093246297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759820 -18.757431 -9.983738 -9.951880 -9.944453 -9.899404 -9.885553 -9.883994 -9.882448 -9.880719 -9.880167 -9.879586 -9.874655 -0.961023 -0.898723 -0.736138 -0.716338 -0.688120 -0.655633 -0.644370 -0.593509 -0.572111 -0.539636 -0.514690 -0.508181 -0.504557 -0.442846 -0.435866 -0.422681 -0.412874 -0.397175 -0.393379 -0.380563 -0.370259 -0.359407 -0.348952 -0.339256 -0.338799 -0.328646 -0.319945 -0.318875 -0.303762 -0.299117 -0.291912 -0.279453 -0.273679 -0.271661 -0.266328 -0.261873 -0.257759 -0.213380 -0.205522 0.063439 0.068994 0.086551 0.093135 0.095266 0.100489 0.107859 0.114813 0.121767 0.126666 0.130769 0.145687 0.145973 0.151573 0.157430 0.162425 0.165706 0.169168 0.177925 0.181222 0.184056 0.187505 0.194296 0.197202 0.199947 0.204053 0.205818 0.210334 0.220830 0.227661 0.234029 0.238155 0.253513 0.255413 0.266214 0.274132 0.275761 0.281443 0.284982 0.301602 0.311567 0.314536 0.319009 0.325811 0.335232 0.339336 0.346102 0.359931 0.360924 0.372427 0.382614 0.389391 0.408920 0.416684 0.427233 0.434436 0.447931 0.451157 0.490601 0.495449 0.507551 0.512584 0.513908 0.541552 0.566441 0.568736 0.581251 0.691242 0.754864 0.814701 0.826821 0.850093 0.864937 0.879004 0.894392 0.922983 0.924674 0.949522 0.961141 0.981305 0.993024 1.003122 1.004429 1.014024 1.020891 1.050229 1.054203 1.072070 1.088593 1.096314 1.102238 1.110515 1.114342 1.138221 1.152313 1.169227 1.172641 1.180780 1.201524 1.216733 1.244395 1.250272 1.284888 1.310810 1.387540 1.458906 1.526266 1.750257 1.804588 22.445073 22.509318 22.546788 22.559055 22.594329 22.628662 22.638782 22.654641 22.666649 22.688245 22.696911 41.544911 41.570525 29.117226 29.116900 15.960745 15.960261 15.958896 15.956549 15.955953 15.955911 15.958937 15.958176 15.958170 15.958200 15.957742 2.310031 2.668456 1.441279 1.366926 1.424715 1.512688 1.501072 1.569797 1.521080 1.571310 1.264027 1.391220 1.183932 1.586937 1.134967 1.204086 0.898794 1.152575 1.262021 0.993896 1.091222 1.204113 1.238139 1.172544 1.120506 1.334081 1.305796 1.346100 1.204431 1.172540 1.289787 1.497734 1.175916 1.311637 1.130173 1.984361 1.655102 2.130207 2.393210 2.001258 1.863741 1.188160 1.195945 0.974763 1.096841 1.506856 1.070910 1.148552 1.079512 1.205204 1.264658 1.455653 1.265457 1.117256 1.392474 1.395986 1.258170 1.270912 1.249193 0.894070 1.107951 1.287007 1.203049 1.115820 1.502350 1.064970 1.374172 1.552664 1.488018 1.442615 1.543786 1.578380 1.688063 1.574681 1.529295 1.430062 1.441270 1.368499 1.360746 1.299637 1.058040 1.750653 1.389849 1.826708 1.415951 1.890068 1.945500 1.727834 1.549999 1.708470 1.673230 1.981151 2.034571 2.257980 2.091459 2.007378 1.951907 2.114765 2.710898 1.943553 1.978277 2.223289 1.738721 2.039999 2.057067 1.748150 1.874113 2.266460 2.741810 2.607610 3.023043 2.883905 2.955078 2.869856 2.984283 2.931703 3.019293 3.011786 3.007688 2.900235 2.866703 2.876192 2.853439 2.889438 2.941726 2.798910 2.675730 2.573873 2.609048 2.612544 2.672025 2.636832 2.622868 2.604994 2.627160 2.704982 2.594589 2.608727 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-0.30404 0.36532 0.29112 -0.05334 -0.23991 -0.03602 -0.02156 -0.17930 0.09825 -0.02791 0.07414 -0.09384 -0.13580 0.01562 0.28077 -0.34583 -0.22789 0.13520 0.13427 0.33354 0.28790 0.23198 0.31176 -0.57061 -0.34440 -0.32796 -0.61594 0.03899 0.02282 -0.22582 0.41995 -0.25496 -0.21167 -0.11416 0.13132 0.40404 -0.11976 -0.76275 -0.47789 -0.00893 -0.67103 -0.88173 -0.03904 0.11820 0.24574 -0.57340 0.07138 0.50263 0.50055 0.41885 -0.61692 -0.56851 -0.95784 1.48529 0.09600 -0.21390 0.51493 -0.25977 0.14774 -0.35660 -0.27167 0.06500 -0.16861 0.28346 0.00853 -0.06244 0.41594 -0.12784 -0.13117 0.14537 0.02419 0.02978 -0.05277 -0.02026 0.04349 0.04552 -0.01727 -0.07567 -0.07844 0.06958 -0.02537 0.05946 0.00217 0.00579 0.00255 0.00147 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13244 0.85927 0.94740 0.92707 0.94832 1.15401 1.29826 0.16752 0.38289 0.43982 1.13242 0.85931 0.94828 0.91142 1.10298 1.05353 1.24759 0.33765 0.23329 0.41324 1.17460 0.81396 0.76218 0.52243 0.83995 0.72849 0.90043 0.01498 0.04154 0.18801 1.17425 0.81414 0.72562 0.63016 0.85316 0.89964 0.92545 0.05385 0.16529 0.20129 1.17448 0.81406 0.74462 0.52771 0.74387 0.87066 0.91449 0.00552 0.05380 0.12164 1.17429 0.81424 0.72296 0.61886 0.85245 0.90182 0.90351 0.05434 0.16892 0.16583 1.17427 0.81424 0.72775 0.59419 0.88499 0.87011 0.91833 0.13353 0.08469 0.18590 1.17431 0.81423 0.72411 0.61748 0.85942 0.88819 0.90452 0.04324 0.15441 0.18563 1.17442 0.81413 0.74452 0.61212 0.75259 0.89042 0.93679 0.06113 0.15747 0.18531 1.17432 0.81423 0.72478 0.61235 0.85864 0.88875 0.90201 0.03993 0.15923 0.18036 1.17423 0.81429 0.72638 0.69485 0.89172 0.89965 0.92710 0.17452 0.18019 0.23276 1.17431 0.81428 0.72464 0.60634 0.85323 0.89023 0.90529 0.04955 0.15619 0.18210 1.17427 0.81436 0.72502 0.68382 0.88556 0.90169 0.91104 0.17194 0.20493 0.22400 0.51522 0.30797 0.50960 0.26475 0.51063 0.27749 0.51586 0.30262 0.51187 0.26004 0.51380 0.30754 0.50971 0.29425 0.50962 0.26415 0.51350 0.29324 0.51378 0.29993 0.51685 0.25202 0.51318 0.30584 0.51359 0.30011 0.51341 0.29621 0.50878 0.25802 0.50886 0.28964 0.50814 0.26390 0.51423 0.29140 0.51416 0.29017 0.51149 0.27387 0.51101 0.27992 0.51095 0.27895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.257005 -0.239724 0.013439 -0.442862 0.029169 -0.377225 -0.388013 -0.365530 -0.328920 -0.354605 -0.715678 -0.356153 -0.696623 0.176816 0.225648 0.211881 0.181519 0.228091 0.178662 0.196040 0.226232 0.193257 0.186297 0.231129 0.180983 0.186297 0.190381 0.233200 0.201497 0.227959 0.194366 0.195670 0.214640 0.209068 0.210094 0.00000 -6.58633981e-01 3.29126545e-01 5.65578361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6741 0.8366 1.4376 2.3599 -72.2767 -83.2189 -81.4506 -5.2335 -2.8073 -0.0220 6.7054 -4.2368 -2.4685 -5.2335 -2.8073 -0.0220 -92.8647 7.0340 -0.5318 -13.4295 10.4087 2.4713 -10.2281 -0.3172 0.3016 -1.1916 -6498.9362 -550.2576 -182.5131 -64.0268 -40.7817 -24.1381 -10.9818 -1.1076 4.8557 -1183.6061 -1123.5435 -128.0861 -8.1055 -4.1860 -1.5289 0 -582.0331341 4.869E-9 5.086E-5 4.9852639,-3.1499823,-1.8352816,-3.891,-2.087177,-0.0163866 C01 [X(C11H22O2)] -0.658634 0.3291265 0.5655784 @ 0.000115016 0.000153738 0.000086934 -0.000070812 0.000060360 0.000019463 -0.000205436 -0.000215028 -0.000145828 0.000004905 0.000006449 -0.000019692 0.000010300 -0.000019462 -0.000082588 -0.000040626 0.000037877 0.000040106 -0.000061066 -0.000010680 0.000086839 0.000030666 -0.000036252 -0.000019529 0.000181220 -0.000078235 -0.000070058 0.000027827 0.000007675 -0.000002125 -0.000016555 -0.000011121 0.000000101 -0.000027454 0.000006702 -0.000007387 0.000004220 0.000007215 0.000002943 0.000042720 0.000046659 0.000101868 0.000002873 0.000017041 -0.000016507 -0.000026218 -0.000013346 0.000017260 0.000004685 -0.000001205 0.000047949 -0.000002247 0.000012371 -0.000025265 0.000010850 -0.000001144 0.000016243 -0.000008764 0.000000802 -0.000016684 0.000010198 -0.000015421 -0.000048414 -0.000003140 0.000007639 -0.000016623 -0.000007062 -0.000015672 0.000010024 -0.000003425 0.000030507 -0.000011928 -0.000003874 0.000037472 0.000047704 -0.000004162 0.000002071 0.000022032 -0.000000656 0.000021833 -0.000013845 -0.000001105 -0.000027891 0.000015393 -0.000013554 0.000017042 0.000021535 0.000006342 -0.000009159 -0.000013369 0.000000750 -0.000025818 0.000011971 0.000000560 -0.000011194 -0.000028635 0.000032300 -0.000010667 -0.000018035 0.000009374 0.000004103 0.000017557 0.000001348 0.000024737 -0.000009406 164.11649999999997 AuxInfo=1/0/N:13,11,12,10,8,6,4,7,9,5,3,2,1/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s6;s2s7;s8;s5;s10;s12;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000095401 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,10,8,6,4,7,9,5,3,2,1/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s6;s2s7;s8;s5;s10;s12;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24846.inp" -scrdir="/scratch/" chk=000095401-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095401 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000227 0.000050 0.008604 0.003288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.322607e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.3034799929 174 400 174 52 52 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,10,8,6,4,7,9,5,3,2,1/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s6;s2s7;s8;s5;s10;s12;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422610 0.000000 1.464747 1.466760 0.000000 2.420069 2.424194 1.523212 0.000000 1.489256 2.896870 2.438311 3.766539 0.000000 3.816416 2.992038 2.557149 1.544220 4.991582 0.000000 2.472915 2.478989 2.868431 4.256691 1.545094 5.262562 0.000000 4.988690 4.382200 3.932307 2.570064 6.310961 1.544523 6.646768 0.000000 2.869824 1.476831 2.416237 3.749589 2.523926 4.347278 1.541303 5.805393 0.000000 6.346607 5.383736 5.134871 3.954436 7.568166 2.577964 7.777999 1.545169 6.729317 0.000000 2.416276 4.281171 3.744907 4.831133 1.527488 6.220433 2.578219 7.394858 3.911306 8.760899 0.000000 7.571309 6.773131 6.479780 5.152974 8.883445 3.962859 9.145977 2.582942 8.168609 1.545701 9.974908 0.000000 8.904026 7.887223 7.710802 6.494754 10.143916 5.154043 10.319219 3.961121 9.210266 2.576134 11.318347 1.544078 0.000000 2.105846 2.101745 1.120233 2.211073 2.655155 2.815636 3.209463 4.273799 2.630367 5.291714 4.038400 6.712718 7.832598 0.000000 2.663666 2.617631 2.136340 1.106113 4.040952 2.190373 4.360465 2.810465 3.991228 4.255657 4.935715 5.280153 6.685730 3.098051 0.000000 2.571777 3.369587 2.138637 1.106514 3.982315 2.192961 4.815379 2.837707 4.542843 4.274241 4.825469 5.315100 6.713684 2.570615 1.782474 0.000000 2.116338 3.277182 2.673994 4.065763 1.116216 5.102371 2.178505 6.494987 2.775901 7.643283 2.183052 9.017863 10.201942 2.399583 4.597771 4.191765 0.000000 4.135736 2.618442 2.768208 2.171606 5.134718 1.106614 5.073874 2.183858 3.941044 2.817817 6.465171 4.256263 5.279648 3.084346 2.542404 3.096039 5.296013 0.000000 4.108854 3.409299 2.809677 2.183304 5.130380 1.110706 5.513326 2.178641 4.546404 2.805040 6.416686 4.252190 5.271790 2.609568 3.104308 2.534699 4.996385 1.777549 0.000000 3.436631 3.437106 3.859302 5.306619 2.188769 6.246837 1.107936 7.676589 2.185462 8.750005 2.883027 10.155684 11.281279 3.995393 5.463086 5.827942 2.504413 6.017182 6.397614 0.000000 2.752182 2.762565 3.293826 4.443496 2.172293 5.537483 1.105467 6.786410 2.176649 7.981642 2.773304 9.259610 10.484377 3.922711 4.265795 5.043188 3.089118 5.306029 5.984595 1.795400 0.000000 5.116447 4.486430 4.208165 2.797132 6.483238 2.178321 6.714210 1.110084 5.960443 2.179611 7.471360 2.807164 4.247421 4.793999 2.581109 3.168995 6.845622 2.534319 3.093857 7.786317 6.671493 0.000000 5.085009 4.985749 4.229620 2.799288 6.471087 2.183291 7.045117 1.110531 6.373097 2.180378 7.418409 2.816389 4.253902 4.499737 3.126932 2.613274 6.609450 3.099694 2.538285 8.077283 7.214612 1.776230 0.000000 3.847869 2.064332 3.337403 4.487653 3.500059 4.900185 2.208720 6.287329 1.101621 7.082243 4.758776 8.501252 9.455832 3.620087 4.576532 5.396998 3.816072 4.271859 5.185005 2.594431 2.505839 6.344221 6.989019 0.000000 3.297853 2.123611 2.694701 4.085543 2.817104 4.490314 2.191640 6.022656 1.114019 6.818941 4.269756 8.322758 9.273782 2.418849 4.583516 4.777431 2.606141 4.144248 4.413822 2.505121 3.101608 6.367623 6.544150 1.803767 0.000000 6.531055 5.634186 5.271094 4.249158 7.665837 2.813562 7.956808 2.181367 6.868010 1.110392 8.905553 2.179510 2.801646 5.191346 4.794179 4.460995 7.578564 3.151564 2.583015 8.865650 8.304694 3.096236 2.533663 7.291355 6.777566 0.000000 6.546538 5.184982 5.243060 4.240114 7.665311 2.799714 7.653288 2.179711 6.473198 1.110164 8.940429 2.179690 2.802768 5.436081 4.452052 4.802327 7.773580 2.583771 3.118985 8.588554 7.826760 2.538176 3.095690 6.661778 6.592341 1.775803 0.000000 2.649703 4.867443 4.020415 4.916529 2.174651 6.335237 3.527858 7.407670 4.694171 8.805407 1.103470 9.953426 11.326085 4.208410 5.112299 4.659904 2.513328 6.756531 6.452898 3.878341 3.786640 7.549177 7.266920 5.637377 4.929303 8.893523 9.117317 0.000000 3.395875 4.963100 4.594386 5.810648 2.178086 7.129517 2.848569 8.378854 4.286105 9.696013 1.105240 10.961179 12.266623 4.750525 5.950799 5.852079 2.544312 7.298313 7.257682 2.711805 3.122850 8.484068 8.438688 5.033124 4.535324 9.795400 9.824332 1.794777 0.000000 2.664006 4.423937 4.038013 4.936868 2.171274 6.395290 2.833486 7.452717 4.202769 8.875430 1.104201 10.007377 11.398554 4.589497 4.791692 4.987535 3.099988 6.596772 6.769172 3.263294 2.576665 7.364790 7.507461 4.910011 4.801162 9.152463 9.027685 1.788080 1.795008 0.000000 7.636868 7.179867 6.666512 5.271849 9.000431 4.253885 9.441514 2.809686 8.583676 2.178673 9.994505 1.109301 2.181990 6.862357 5.454118 5.199926 9.104270 4.791850 4.450596 10.464426 9.578879 3.126046 2.586710 9.034373 8.711013 2.534242 3.093781 9.851505 11.009532 10.049304 0.000000 7.650726 6.833342 6.644672 5.265135 9.000418 4.244776 9.187596 2.808844 8.271307 2.177825 10.026274 1.109208 2.181896 7.049206 5.157078 5.496158 9.267359 4.439025 4.781092 10.231025 9.168337 2.575983 3.139775 8.534510 8.567492 3.093106 2.532588 10.054669 11.035860 9.936759 1.774522 0.000000 9.768949 8.851408 8.640709 7.350032 11.060271 6.095354 11.270592 4.781762 10.208954 3.540080 12.175752 2.205187 1.105658 8.810172 7.462316 7.498053 11.155696 6.268031 6.264202 12.257904 11.385335 4.935199 4.945042 10.454909 10.314311 3.819045 3.819041 12.146710 13.154095 12.208812 2.531330 2.530337 0.000000 9.074138 8.101325 7.842004 6.715220 10.256546 5.315528 10.495563 4.283932 9.354329 2.843434 11.468336 2.198014 1.106561 7.806358 7.075048 6.868190 10.194021 5.506334 5.198752 11.412907 10.771766 4.812092 4.474383 9.655583 9.286787 2.615777 3.166146 11.430821 12.384019 11.651884 2.547682 3.108185 1.787427 0.000000 9.084357 7.792077 7.821636 6.708472 10.254851 5.306531 10.264497 4.282157 9.064767 2.841260 11.494680 2.197644 1.106523 7.970295 6.845985 7.095258 10.339053 5.198347 5.484269 11.196054 10.404396 4.471237 4.816490 9.184581 9.149365 3.161646 2.614687 11.606036 12.405961 11.552945 3.108039 2.548135 1.787553 1.785565 0.000000 C11H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,10,8,6,4,7,9,5,3,2,1/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s5;s6;s2s7;s8;s5;s10;s12;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4898048 0.2152651 0.2028663 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= 7503 NPrTT= 36924 LenC2= 6559 LenP2D= 21229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.70D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.707060978915 -581.806715252656 -0.099654273742 -582.022726132612 -0.216010879956 -582.028049564892 -0.005323432280 -582.032806412493 -0.004756847600 -582.032866336788 -0.000059924296 -582.032871864074 -0.000005527286 -582.033130854013 -0.000258989938 -582.033130824770 0.000000029243 -582.033131132128 -0.000000307358 -582.033131171758 -0.000000039630 -582.033131173993 -0.000000002235 -582.033131174077 -0.000000000084 -582.033131174100 -0.000000000024 -582.033131174104 -0.000000000004 -582.033131174 15 5.789821658354e+02 -2.994412010704e+03 1.014093233702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597703. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.09D+02 2.13D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 1.29D+01 4.50D-01. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 2.31D-02 1.55D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 3.22D-06 1.46D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 1.80D-10 1.15D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 8.79D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.961 0.698 115.427 0.033 0.810 102.244 197.192 -2.418 187.266 -2.767 -0.318 178.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1492.600S 2017-06-20T20:19:59.000+02:00 -18.75982 -18.75743 -9.98374 -9.95188 -9.94445 -9.89940 -9.88555 -9.88399 -9.88245 -9.88072 -9.88017 -9.87959 -9.87466 -0.96102 -0.89872 -0.73614 -0.71634 -0.68812 -0.65563 -0.64437 -0.59351 -0.57211 -0.53964 -0.51469 -0.50818 -0.50456 -0.44285 -0.43587 -0.42268 -0.41287 -0.39717 -0.39338 -0.38056 -0.37026 -0.35941 -0.34895 -0.33926 -0.33880 -0.32865 -0.31995 -0.31888 -0.30376 -0.29912 -0.29191 -0.27945 -0.27368 -0.27166 -0.26633 -0.26187 -0.25776 -0.21338 -0.20552 0.06344 0.06899 0.08655 0.09313 0.09527 0.10049 0.10786 0.11481 0.12177 0.12667 0.13077 0.14569 0.14597 0.15157 0.15743 0.16243 0.16571 0.16917 0.17793 0.18122 0.18406 0.18750 0.19430 0.19720 0.19995 0.20405 0.20582 0.21033 0.22083 0.22766 0.23403 0.23815 0.25351 0.25541 0.26621 0.27413 0.27576 0.28144 0.28498 0.30160 0.31157 0.31454 0.31901 0.32581 0.33523 0.33934 0.34610 0.35993 0.36092 0.37243 0.38261 0.38939 0.40892 0.41668 0.42723 0.43444 0.44793 0.45116 0.49060 0.49545 0.50755 0.51258 0.51391 0.54155 0.56644 0.56874 0.58125 0.69124 0.75487 0.81470 0.82682 0.85009 0.86494 0.87900 0.89439 0.92298 0.92468 0.94952 0.96114 0.98130 0.99302 1.00312 1.00443 1.01402 1.02089 1.05023 1.05420 1.07207 1.08859 1.09631 1.10224 1.11052 1.11434 1.13822 1.15231 1.16923 1.17264 1.18078 1.20152 1.21673 1.24439 1.25027 1.28489 1.31081 1.38754 1.45891 1.52627 1.75026 1.80459 22.44507 22.50932 22.54679 22.55906 22.59433 22.62866 22.63878 22.65464 22.66665 22.68824 22.69691 41.54491 41.57052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.257007 -0.239728 0.013458 -0.442852 0.029160 -0.377225 -0.388011 -0.365529 -0.328926 -0.354600 -0.715673 -0.356154 -0.696619 0.176806 0.225646 0.211880 0.181518 0.228090 0.178660 0.196040 0.226230 0.193256 0.186296 0.231133 0.180983 0.186296 0.190379 0.233199 0.201497 0.227959 0.194366 0.195670 0.214639 0.209067 0.210093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.257007 -0.239728 0.190264 -0.005326 0.210679 0.029525 0.034260 0.014023 0.083190 0.022075 -0.053017 0.033882 -0.062819 0.00000 -6.56756085e-01 3.22275323e-01 5.71672225e-01 1.60961488e+02 6.98282083e-01 1.15426987e+02 3.25750482e-02 8.09726681e-01 1.02243513e+02 -0.0006 0.0003 0.0007 8.3906 9.7732 18.6544 34.4812 43.4205 50.9774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0195 43.2034 50.9158 80.9805 114.2854 126.2253 138.6154 156.3684 183.4439 198.2310 210.6258 230.8871 262.4242 287.4076 334.1475 411.0519 414.6947 425.3666 482.7751 493.7091 543.9606 632.7300 722.3584 730.7894 761.1079 795.8789 818.5877 853.3526 875.6078 890.3020 898.1384 931.1852 962.0555 975.8027 990.5093 1010.8417 1032.6119 1037.3725 1067.7101 1079.3987 1082.3535 1093.4564 1120.0551 1132.1712 1153.7515 1174.1023 1198.6988 1207.0579 1226.3512 1229.9273 1248.8818 1276.3855 1279.8651 1287.4489 1294.3054 1298.4724 1301.0837 1322.9909 1341.6559 1350.9164 1356.0086 1359.2543 1363.5448 1384.4524 1388.3723 1392.6297 1434.7249 1451.7991 1458.3406 1463.4948 1463.9597 1465.4033 1474.4485 1477.1323 1478.6211 1483.1155 1488.8229 2867.8796 2908.7563 2931.6159 2951.0819 2954.9309 2963.7542 2968.3795 2971.3225 2988.1435 2989.7754 2993.5345 3000.5092 3005.4516 3026.5411 3040.0465 3063.6285 3067.6582 3069.7611 3070.1041 3084.8630 3089.4304 3098.2194 3.1159 1.7689 3.4379 2.8641 1.6917 3.0926 2.3276 3.1641 1.3960 3.2995 1.9456 1.1300 2.8910 2.0493 2.7969 3.5148 3.8404 3.0647 3.1841 2.5165 3.1415 3.0580 1.0806 1.2437 1.4970 2.6318 1.5678 2.4145 2.4427 1.8657 1.4783 3.5637 1.5325 1.5244 1.3077 3.7942 3.7549 3.1095 2.6993 2.3014 2.0925 2.1181 2.3688 2.0057 1.9704 2.1478 1.5981 1.3575 1.2627 1.2993 1.3216 1.2761 1.0993 1.1142 1.1065 1.1672 1.2578 1.3512 1.2450 1.4517 1.5486 1.6048 1.3252 1.4149 1.2180 1.5254 1.0968 1.0835 1.0473 1.0677 1.0921 1.0756 1.0708 1.0423 1.0500 1.0807 1.0925 1.0825 1.0831 1.0696 1.0588 1.0593 1.0636 1.0598 1.0368 1.0961 1.0413 1.0550 1.0619 1.0973 1.1007 1.1014 1.1007 1.1010 1.1026 1.0993 1.0957 1.0993 1.1001 0.0021 0.0019 0.0053 0.0111 0.0130 0.0290 0.0263 0.0456 0.0277 0.0764 0.0509 0.0355 0.1173 0.0997 0.1840 0.3499 0.3891 0.3267 0.4372 0.3614 0.5477 0.7213 0.3322 0.3913 0.5109 0.9822 0.6190 1.0359 1.1034 0.8713 0.7026 1.8207 0.8357 0.8552 0.7559 2.2842 2.3590 1.9716 1.8130 1.5798 1.4443 1.4921 1.7509 1.5148 1.5453 1.7444 1.3529 1.1653 1.1188 1.1580 1.2145 1.2249 1.0610 1.0881 1.0921 1.1595 1.2545 1.3934 1.3204 1.5610 1.6777 1.7469 1.4517 1.5978 1.3833 1.7430 1.3302 1.3455 1.3123 1.3474 1.3790 1.3609 1.3716 1.3400 1.3525 1.4006 1.4267 5.2456 5.3990 5.4158 5.4331 5.4495 5.5043 5.5020 5.3931 5.7664 5.4841 5.5702 5.6326 5.8396 5.9402 5.9972 6.0868 6.1044 6.1221 6.1047 6.1437 6.1817 6.2217 0.2482 0.2266 0.6350 0.8266 0.2750 1.0225 0.3619 1.2115 1.4814 0.3600 2.3851 0.0167 1.3794 3.5884 1.1798 2.8500 3.4671 0.1513 4.3150 5.6384 2.0839 2.2085 9.5745 6.5819 8.9473 6.1959 23.9650 8.0575 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