Gaussian 09 GINC-KIMIK2035 CBGUSER 000296973 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.18729999999988 0 1 AuxInfo=1/0/N:15,14,11,13,12,18,19,16,17,6,5,8,7,10,9,3,4,1,2/E:(6,7)(8,9)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.2,7.2,8.2,9.2,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCCCCCC3C3C3C3C2C2C2C2HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s7;s8s12;s6;s11s14;s1s9;s2s9;s3s10;s4s10;s5;s6;s7;s8;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8872.inp" -scrdir="/scratch/" chk=000296973.chk nprocshared=4 mem=7GB #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 000296973 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 17 18 19 6 7 11 20 8 14 21 9 12 22 10 13 23 10 16 17 18 19 15 24 25 13 26 27 15 28 29 1.153 1.1533 1.1533 1.1532 1.5634 1.5437 1.5425 1.1337 1.5396 1.5132 1.1331 1.5829 1.5287 1.1068 1.6013 1.5203 1.1061 1.6036 1.4724 1.4715 1.4702 1.4727 1.5338 1.1039 1.0998 1.3436 1.0801 1.0817 1.3495 1.0724 1.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 11 5 5 5 8 8 14 5 5 5 9 9 12 6 6 6 10 10 13 7 7 7 10 10 16 8 8 8 9 9 18 5 5 5 15 15 24 7 7 13 8 8 12 6 6 15 11 11 14 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 13 13 13 14 14 14 15 15 15 7 11 20 11 20 20 8 14 21 14 21 21 9 12 22 12 22 22 10 13 23 13 23 23 10 16 17 16 17 17 9 18 19 18 19 19 15 24 25 24 25 25 13 26 26 12 27 27 15 28 28 14 29 29 106.9977 100.6183 108.8967 132.2441 104.2732 102.4876 107.8039 99.644 109.7468 131.4209 106.1604 100.9261 112.9604 100.7564 112.7128 106.0095 110.0392 113.9464 103.5604 112.9939 112.7254 102.3338 111.1935 113.1025 109.6389 108.2587 108.885 111.0402 111.7513 107.1611 107.1984 110.6796 108.737 112.0938 111.6771 106.4482 98.5934 113.9657 113.2653 111.4646 112.7827 106.8211 114.4181 119.0722 126.4177 115.5638 118.531 125.8067 107.4813 123.1149 129.2591 112.2039 119.9577 127.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 A59 A60 A61 A62 1 2 3 4 1 2 3 4 16 17 18 19 16 17 18 19 9 9 10 10 9 9 10 10 4 3 2 1 4 3 2 1 -1 -1 -1 -1 -2 -2 -2 -2 181.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.792 181.57 181.6993 179.2099 180.4406 179.7079 180.2274 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 7 7 7 20 20 20 5 5 5 14 14 14 21 21 21 5 5 8 8 21 21 5 5 5 12 12 12 22 22 22 5 5 9 9 22 22 6 6 6 13 13 13 23 23 23 6 6 10 10 23 23 7 7 7 16 16 16 17 17 17 5 5 24 24 25 25 7 7 26 26 6 6 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 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 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 15 15 15 15 8 14 21 8 14 21 8 14 21 9 12 22 9 12 22 9 12 22 15 24 25 15 24 25 15 24 25 10 13 23 10 13 23 10 13 23 15 28 15 28 15 28 10 16 17 10 16 17 10 16 17 13 26 13 26 13 26 9 18 19 9 18 19 9 18 19 12 27 12 27 12 27 8 18 19 8 18 19 8 18 19 14 29 14 29 14 29 8 27 8 27 11 29 11 29 35.0371 174.4481 -80.1688 175.621 -44.968 60.4151 -77.1192 62.2917 167.6748 35.387 -77.2795 160.8913 -87.153 160.1805 38.3513 150.6777 38.0112 -83.8181 40.0866 -78.0887 159.5108 164.9782 46.8029 -75.5976 -72.1858 169.6389 47.2384 -82.9149 27.0258 156.8064 155.8885 -94.1708 35.6098 34.6347 144.5754 -85.6439 32.4546 -151.5529 156.7541 -27.2534 -79.993 95.9995 -63.3232 175.4023 59.2193 46.0931 -75.1814 168.6356 169.7435 48.469 -67.7141 54.76 -121.976 -63.1187 120.1453 175.7174 -1.0186 51.3852 -71.1404 172.2685 -66.2646 171.2098 54.6188 172.7002 50.1746 -66.4165 -53.407 129.9902 57.2951 -119.3077 177.0045 0.4016 14.8713 136.5134 -104.1333 134.4548 -103.9031 15.4502 -105.9514 15.6907 135.0441 -22.026 156.5221 98.0293 -83.4226 -141.8112 36.7369 7.8978 -175.7827 -175.6476 0.6719 -6.8684 174.724 177.4673 -0.9403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 8493 LenP2D= 29475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00519 0.00605 0.00996 0.01033 0.01069 0.01131 0.01134 0.01145 0.01156 0.01253 0.01462 0.01564 0.01670 0.01807 0.02497 0.02852 0.03350 0.03537 0.03942 0.04295 0.04692 0.04795 0.05217 0.05510 0.05712 0.06014 0.06142 0.06639 0.06829 0.07234 0.07324 0.07563 0.07973 0.08038 0.08693 0.08888 0.10397 0.10635 0.10838 0.11333 0.11944 0.13946 0.14710 0.15655 0.15877 0.15928 0.16008 0.17129 0.19367 0.19746 0.20618 0.21110 0.23761 0.25045 0.25477 0.26654 0.27061 0.27713 0.28617 0.29471 0.30019 0.30264 0.30331 0.32947 0.33018 0.33189 0.33679 0.34118 0.35415 0.35519 0.35703 0.35802 0.35972 0.36582 0.36874 0.50164 0.51177 1.12823 1.32296 1.32356 1.32444 RFO step: Lambda=-2.26093556D-07. 1 2 3 0.00113572 0.00000269 0.00000000 0.00000228 0.00000007 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.25179 2.25251 2.25292 2.25176 2.91872 2.95652 2.93474 2.09357 2.95289 2.88746 2.10855 3.04120 2.89583 2.08172 3.05632 2.88383 2.08235 3.12249 2.79797 2.79917 2.79884 2.79827 2.92237 2.09512 2.08568 2.57446 2.06640 2.06629 2.58412 2.06543 2.06731 1.87616 1.77509 1.84981 2.32029 1.80372 1.79777 1.89406 1.74692 1.88653 2.28762 1.82939 1.79317 1.95140 1.79105 1.99540 1.85822 1.88921 1.97375 1.79196 1.98705 1.98900 1.80542 1.89137 1.97626 1.89514 1.89014 1.91913 1.93362 1.94720 1.87789 1.86086 1.93235 1.90687 1.94357 1.94465 1.87600 1.71277 1.97793 1.98441 1.92900 1.97289 1.88443 1.99889 2.11488 2.16828 2.00838 2.11043 2.16064 1.87440 2.19194 2.20659 1.95142 2.14154 2.18952 3.17542 3.19056 3.18812 3.18906 3.10790 3.15111 3.12541 3.13950 0.57926 3.01860 -1.39559 3.06872 -0.77512 1.09386 -1.34064 1.09870 2.96769 0.66904 -1.31597 2.82333 -1.52533 2.77285 0.62896 2.62052 0.63552 -1.50837 0.70561 -1.32896 2.79362 2.93528 0.90071 -1.25989 -1.20840 3.04022 0.87962 -1.46226 0.47672 2.77960 2.68317 -1.66103 0.64185 0.55010 2.48908 -1.49122 0.53956 -2.74771 2.73286 -0.55441 -1.40336 1.59255 -1.11253 3.06983 1.02239 0.83046 -1.27036 2.96538 2.95750 0.85667 -1.19077 0.94111 -2.15138 -1.11122 2.07947 3.09950 0.00701 0.92634 -1.19041 3.02997 -1.14493 3.02150 0.95870 3.03611 0.91937 -1.14344 -0.91030 2.32071 1.02049 -2.03168 3.06385 0.01168 0.22752 2.33710 -1.85170 2.30115 -1.87245 0.22194 -1.89026 0.21933 2.31372 -0.39693 2.78293 1.67524 -1.42809 -2.49361 0.68625 0.12645 -3.10747 -3.06596 -0.01669 -0.08743 3.01464 -3.08177 0.02030 0.00009 0.00009 0.00009 0.00009 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00013 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 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0.00027 0.00017 0.00015 0.00038 0.00028 0.00026 0.00028 0.00018 0.00016 0.00009 0.00000 0.00006 0.00009 0.00000 0.00006 0.00004 -0.00006 0.00000 -0.00042 -0.00019 -0.00045 -0.00022 -0.00038 -0.00014 -0.00037 -0.00010 -0.00039 -0.00029 -0.00002 -0.00031 -0.00039 -0.00012 -0.00041 -0.00033 -0.00021 -0.00031 -0.00019 -0.00016 -0.00004 -0.00044 -0.00041 -0.00065 -0.00044 -0.00042 -0.00065 -0.00024 -0.00022 -0.00045 -0.00019 0.00018 -0.00002 0.00036 -0.00032 0.00005 0.00053 0.00062 0.00067 0.00033 0.00042 0.00047 0.00053 0.00062 0.00067 -0.00056 0.00015 -0.00055 0.00016 -0.00046 0.00025 0.00038 -0.00001 0.00025 -0.00013 0.00063 -0.00010 0.00040 -0.00034 2.25181 2.25253 2.25293 2.25178 2.91867 2.95642 2.93466 2.09349 2.95305 2.88745 2.10845 3.04118 2.89581 2.08171 3.05615 2.88371 2.08235 3.12310 2.79787 2.79909 2.79878 2.79824 2.92234 2.09511 2.08576 2.57447 2.06641 2.06631 2.58412 2.06545 2.06731 1.87623 1.77513 1.84979 2.32021 1.80367 1.79780 1.89402 1.74695 1.88648 2.28762 1.82944 1.79316 1.95136 1.79117 1.99549 1.85813 1.88914 1.97374 1.79221 1.98703 1.98912 1.80523 1.89122 1.97624 1.89498 1.89012 1.91920 1.93349 1.94723 1.87811 1.86079 1.93249 1.90685 1.94352 1.94452 1.87613 1.71260 1.97797 1.98442 1.92916 1.97286 1.88442 1.99891 2.11492 2.16822 2.00838 2.11038 2.16065 1.87434 2.19198 2.20665 1.95151 2.14150 2.18945 3.17570 3.19073 3.18878 3.18979 3.10300 3.14993 3.12738 3.14317 0.57927 3.01861 -1.39559 3.06872 -0.77513 1.09386 -1.34060 1.09874 2.96772 0.66911 -1.31585 2.82333 -1.52535 2.77287 0.62887 2.62057 0.63562 -1.50839 0.70589 -1.32878 2.79378 2.93566 0.90099 -1.25964 -1.20812 3.04040 0.87977 -1.46217 0.47672 2.77966 2.68327 -1.66103 0.64191 0.55014 2.48903 -1.49122 0.53914 -2.74790 2.73241 -0.55463 -1.40374 1.59241 -1.11289 3.06973 1.02200 0.83017 -1.27038 2.96507 2.95711 0.85655 -1.19119 0.94078 -2.15159 -1.11153 2.07928 3.09934 0.00697 0.92590 -1.19082 3.02933 -1.14538 3.02109 0.95805 3.03587 0.91915 -1.14389 -0.91049 2.32089 1.02048 -2.03132 3.06353 0.01173 0.22804 2.33772 -1.85103 2.30148 -1.87203 0.22241 -1.88973 0.21995 2.31439 -0.39749 2.78308 1.67469 -1.42793 -2.49407 0.68650 0.12682 -3.10748 -3.06571 -0.01682 -0.08679 3.01453 -3.08137 0.01996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000022 0.006055 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.519644e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 16 17 18 19 6 7 11 20 8 14 21 9 12 22 10 13 23 10 16 17 18 19 15 24 25 13 26 27 15 28 29 1.1916 1.192 1.1922 1.1916 1.5445 1.5645 1.553 1.1079 1.5626 1.528 1.1158 1.6093 1.5324 1.1016 1.6173 1.5261 1.1019 1.6524 1.4806 1.4813 1.4811 1.4808 1.5465 1.1087 1.1037 1.3623 1.0935 1.0934 1.3675 1.093 1.094 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 6 6 6 7 7 11 5 5 5 8 8 14 5 5 5 9 9 12 6 6 6 10 10 13 7 7 7 10 10 16 8 8 8 9 9 18 5 5 5 15 15 24 7 7 13 8 8 12 6 6 15 11 11 14 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 13 13 13 14 14 14 15 15 15 7 11 20 11 20 20 8 14 21 14 21 21 9 12 22 12 22 22 10 13 23 13 23 23 10 16 17 16 17 17 9 18 19 18 19 19 15 24 25 24 25 25 13 26 26 12 27 27 15 28 28 14 29 29 107.496 101.7049 105.9866 132.9429 103.3453 103.0047 108.5218 100.0912 108.0903 131.0708 104.8164 102.7409 111.8067 102.6199 114.3283 106.4679 108.244 113.0875 102.6718 113.8495 113.9614 103.4428 108.3672 113.2316 108.5838 108.2969 109.9579 110.7885 111.5664 107.5952 106.6196 110.7154 109.2558 111.3585 111.4201 107.4866 98.1347 113.3272 113.6981 110.5236 113.038 107.97 114.5279 121.1735 124.2335 115.0717 120.9187 123.7953 107.3951 125.5888 126.4286 111.8082 122.7014 125.4502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 A58 A59 A60 A61 1 2 3 4 1 2 3 16 17 18 19 16 17 18 9 9 10 10 9 9 10 4 3 2 1 4 3 2 -1 -1 -1 -1 -2 -2 -2 181.9384 -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 = 0.0 182.8056 182.6655 182.7197 178.0695 180.5455 179.073 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 7 7 7 20 20 20 5 5 5 14 14 14 21 21 21 5 5 8 8 21 21 5 5 5 12 12 12 22 22 22 5 5 9 9 22 22 6 6 6 13 13 13 23 23 23 6 6 10 10 23 23 7 7 7 16 16 16 17 17 17 5 5 24 24 25 25 7 7 26 26 6 6 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 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 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 15 15 15 8 14 21 8 14 21 8 14 21 9 12 22 9 12 22 9 12 22 15 24 25 15 24 25 15 24 25 10 13 23 10 13 23 10 13 23 15 28 15 28 15 28 10 16 17 10 16 17 10 16 17 13 26 13 26 13 26 9 18 19 9 18 19 9 18 19 12 27 12 27 12 27 8 18 19 8 18 19 8 18 19 14 29 14 29 14 29 8 27 8 27 11 29 11 33.1892 172.9531 -79.9617 175.8248 -44.4113 62.6738 -76.8131 62.9508 170.0359 38.3329 -75.3996 161.7649 -87.3951 158.8724 36.0369 150.145 36.4125 -86.4231 40.4285 -76.1435 160.0629 168.179 51.6069 -72.1866 -69.2361 174.1919 50.3983 -83.7816 27.3139 159.2591 153.7346 -95.1699 36.7753 31.5185 142.614 -85.4408 30.9144 -157.4324 156.5815 -31.7653 -80.4068 91.2463 -63.7432 175.8885 58.5785 47.582 -72.7863 169.9037 169.4521 49.0838 -68.2262 53.9217 -123.2649 -63.6682 119.1451 177.5883 0.4016 53.0754 -68.2053 173.6047 -65.5999 173.1194 54.9294 173.9564 52.6757 -65.5143 -52.1565 132.9669 58.4698 -116.4068 175.5458 0.6692 13.0357 133.906 -106.0945 131.8463 -107.2834 12.7162 -108.3037 12.5666 132.5662 -22.7424 159.4501 95.9839 -81.8236 -142.8731 39.3193 7.2448 -178.0447 -175.6668 -0.9563 -5.0092 172.726 -176.5723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18729999999988 AuxInfo=1/0/N:15,14,11,13,12,18,19,16,17,6,5,8,7,10,9,3,4,1,2/E:(6,7)(8,9)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.2,7.2,8.2,9.2,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCCCCCC3C3C3C3C2C2C2C2HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s7;s8s12;s6;s11s14;s1s9;s2s9;s3s10;s4s10;s5;s6;s7;s8;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217094 0.000000 5.250420 3.686482 0.000000 3.633310 5.762918 4.188336 0.000000 4.925656 3.700125 4.894530 5.366100 0.000000 5.335279 3.805363 3.775092 4.858945 1.563399 0.000000 3.453860 3.462666 4.820663 4.436743 1.543701 2.497654 0.000000 4.772824 4.439040 3.516561 3.476034 2.507318 1.539631 2.638526 0.000000 2.625141 2.624489 3.565498 3.559946 2.606722 2.767961 1.582900 2.579637 0.000000 3.545988 3.560746 2.623235 2.625618 3.129601 2.467969 2.604518 1.601330 1.603643 0.000000 5.990396 3.687481 5.478023 6.755903 1.542469 2.390007 2.822023 3.775440 3.673025 4.315514 0.000000 3.801780 4.852579 5.361196 3.868736 2.366564 2.954293 1.528652 2.424758 2.485365 2.798457 3.872942 0.000000 4.537473 5.250227 4.849401 3.425436 2.698695 2.551547 2.416658 1.520279 2.912414 2.432189 4.205690 1.343618 0.000000 6.810265 4.779253 4.751427 6.236795 2.350884 1.513206 3.732760 2.782616 4.230958 3.929335 2.395492 4.120614 3.647320 0.000000 7.089256 4.649531 5.540281 7.151740 2.332145 2.310390 3.853193 3.787855 4.569181 4.711517 1.533838 4.548267 4.445690 1.349530 0.000000 1.153007 3.365026 4.387035 3.342288 3.865358 4.198708 2.476662 3.736694 1.472371 2.536724 4.942645 3.023800 3.682173 5.673223 5.975872 0.000000 3.363945 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6.126302 2.735807 3.723109 2.388376 0.000000 5.586304 4.852049 5.755764 5.858694 1.107869 2.134346 2.115480 2.848411 3.469205 3.836504 2.100837 2.334069 2.634737 2.534433 2.534187 4.586152 4.091975 4.809589 4.877563 0.000000 5.301903 3.096524 2.929081 5.003160 2.168134 1.115798 2.894079 2.139735 2.647925 2.367165 2.612147 3.695310 3.402998 2.081281 2.679335 4.112613 2.571172 2.337418 3.826353 3.050784 0.000000 3.406055 3.662844 5.711371 5.282094 2.254169 3.485680 1.101601 3.751891 2.216641 3.594956 3.149347 2.210369 3.387240 4.596893 4.448229 2.644983 2.828961 4.681967 4.391976 2.684379 3.775434 0.000000 5.649374 5.337781 3.523239 3.626371 3.488681 2.248238 3.752568 1.101934 3.582407 2.225579 4.634009 3.388367 2.206748 3.093030 4.335007 4.642734 4.428050 2.729180 2.802285 3.708772 2.697038 4.853078 0.000000 5.956737 2.911754 5.055056 6.988263 2.237097 2.810871 3.201641 4.211662 3.625155 4.387103 1.108692 4.513878 4.884518 2.988959 2.196117 4.885245 2.978237 4.563287 5.814891 3.067873 2.553517 3.401702 5.017882 0.000000 6.510528 4.418124 6.504337 7.650453 2.237800 3.393853 3.317151 4.701263 4.411922 5.254609 1.103695 4.334326 4.891833 3.298755 2.223861 5.532391 4.230629 5.817574 6.549054 2.416573 3.700289 3.288645 5.565010 1.789521 0.000000 3.968236 5.742778 6.462413 4.477970 3.275371 4.031154 2.297557 3.479429 3.345119 3.822607 4.684471 1.093493 2.174360 5.112449 5.438515 3.475061 4.649328 5.279146 3.968857 2.981067 4.767965 2.531617 4.349721 5.317914 4.879313 0.000000 5.242920 6.421954 5.611747 3.624954 3.754132 3.485219 3.477970 2.288933 3.966376 3.276819 5.235106 2.169960 1.093432 4.388110 5.303301 4.526684 5.298489 4.538689 3.217338 3.432851 4.339170 4.349527 2.523670 5.913732 5.803148 2.585754 0.000000 7.722006 5.758744 4.942686 6.673257 3.395010 2.339471 4.722609 3.252334 5.126237 4.502842 3.474023 4.926393 4.209814 1.092978 2.199906 6.557040 5.314766 4.573435 5.667364 3.442226 2.797370 5.619599 3.155357 3.992783 4.306099 5.862531 4.694494 0.000000 8.232103 5.553095 6.357220 8.328487 3.379048 3.397594 4.925670 4.873208 5.686623 5.822658 2.327297 5.628406 5.534950 2.191351 1.093975 7.094912 5.458692 5.976308 7.201140 3.437655 3.662119 5.388234 5.278009 2.834661 2.652211 6.405725 6.260968 2.651076 0.000000 0.6002495 0.3756331 0.3700184 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 8481 LenP2D= 29320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.09D-03 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -795.033975357690 -794.772626226909 0.261349130781 -795.148468898820 -0.375842671911 -795.308595613215 -0.160126714394 -795.312066459044 -0.003470845830 -795.312981741030 -0.000915281985 -795.313183398176 -0.000201657147 -795.313200706762 -0.000017308585 -795.313202267297 -0.000001560535 -795.313032815208 0.000169452088 -795.313033351207 -0.000000535999 -795.313032842882 0.000000508326 -795.313033673786 -0.000000830904 -795.313033720213 -0.000000046427 -795.313033727627 -0.000000007414 -795.313033728060 -0.000000000433 -795.313033728196 -0.000000000136 -795.313033728196 0.000000000000 -795.313033728176 0.000000000020 -795.313033728 19 7.922350306793e+02 -4.551302555019e+03 1.611540118769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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. 2.46883286e+00 1.38675389e+00 1.17377827e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 7 7 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 -0.073478172 -0.018027131 0.043387239 0.029802508 -0.076066365 -0.030509974 -0.001222350 -0.031295933 -0.082047433 -0.074371438 0.044370207 0.007418246 0.009102920 0.002570452 -0.006936313 0.001973654 -0.011774370 0.006037459 0.001885438 0.003089118 0.010987575 0.001677143 0.007009363 -0.001799302 0.000992980 -0.010122902 0.005027534 -0.001086698 0.008718111 -0.009957240 -0.000778582 -0.005763525 0.002328702 -0.002062785 -0.012443254 0.011372971 0.002201048 0.011718077 -0.012555034 -0.008537027 0.007940749 0.000461702 0.004931080 -0.007455038 0.010291969 0.067570226 0.016382071 -0.040546664 -0.028400821 0.068538071 0.026366196 0.002406116 0.026597792 0.075071601 0.068104463 -0.040625979 -0.005925883 -0.006676797 -0.007947668 -0.012651461 -0.001928122 0.005261862 0.009310448 -0.003794322 0.002464348 -0.002344219 -0.004607796 -0.002664521 0.001307609 -0.001405531 -0.002046435 -0.002598852 0.002378724 -0.000118304 0.002364472 -0.002297356 0.005960957 0.007812132 -0.003287369 0.007509673 0.004069167 0.007992542 0.007273194 -0.011242868 0.012916325 0.000947384 -0.004499779 0.082047433 0.025969094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.332155931026 -795.332367018023 -0.000211086997 -795.332367907353 -0.000000889329 -795.332363494810 0.000004412543 -795.332371940274 -0.000008445464 -795.332372187575 -0.000000247301 -795.332372196197 -0.000000008622 -795.332372196886 -0.000000000689 -795.332372197021 -0.000000000134 -795.332372197050 -0.000000000030 -795.332372197 10 7.911756002902e+02 -4.516692054506e+03 1.594920497186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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 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 -14.057890 -14.057445 -14.055187 -14.053340 -10.051710 -10.050550 -9.990153 -9.988473 -9.986553 -9.985557 -9.979620 -9.978699 -9.950093 -9.949075 -9.947946 -9.944164 -9.930242 -9.928791 -9.928407 -0.900794 -0.879050 -0.873524 -0.869317 -0.855648 -0.807275 -0.773207 -0.768077 -0.691126 -0.685539 -0.648107 -0.608249 -0.590832 -0.564050 -0.550107 -0.529670 -0.509032 -0.497283 -0.476548 -0.464911 -0.455843 -0.431548 -0.422851 -0.404674 -0.389835 -0.377912 -0.366590 -0.357671 -0.351653 -0.351199 -0.348846 -0.345231 -0.342947 -0.338850 -0.337125 -0.330217 -0.329420 -0.327610 -0.326017 -0.320035 -0.319296 -0.307622 -0.297460 -0.265472 -0.238109 -0.096358 -0.088212 -0.079011 -0.065777 -0.063961 -0.053594 -0.049920 -0.032492 -0.020733 -0.000591 0.016123 0.038972 0.053481 0.064519 0.073161 0.075437 0.085681 0.092472 0.096183 0.103667 0.111986 0.115084 0.120704 0.133939 0.141753 0.143821 0.158314 0.167564 0.170042 0.179194 0.184399 0.193512 0.197001 0.210457 0.220230 0.225237 0.240339 0.243656 0.254135 0.258027 0.263011 0.275539 0.279719 0.285304 0.293522 0.304891 0.305919 0.313509 0.327493 0.329136 0.338299 0.342413 0.351331 0.359122 0.365395 0.371478 0.383618 0.385718 0.396475 0.400803 0.413883 0.417121 0.425420 0.429211 0.446273 0.449806 0.479308 0.484016 0.489826 0.502765 0.508536 0.529463 0.535129 0.542078 0.547237 0.559725 0.568389 0.592148 0.595951 0.601734 0.612135 0.613319 0.621353 0.628419 0.635985 0.645216 0.662112 0.670095 0.678419 0.700481 0.711537 0.719216 0.743568 0.759967 0.775781 0.781442 0.821404 0.829061 0.844263 0.874049 0.905385 0.914288 0.935449 0.947765 0.970985 0.980060 0.998640 1.032388 1.067736 1.077908 1.111896 1.119204 1.147787 1.162885 1.169334 1.183517 1.236631 1.253792 1.270473 1.313389 1.326069 1.350822 1.372495 1.399287 1.422344 1.457329 1.611351 22.324402 22.428204 22.452707 22.495945 22.522223 22.546728 22.583019 22.598897 22.622705 22.639952 22.644710 22.659082 22.672688 22.692373 22.701696 31.449161 31.449840 31.478677 31.482281 22.047388 22.047515 22.047549 22.047471 15.958720 15.958372 15.947058 15.947020 15.946778 15.946855 15.957731 15.957661 15.954289 15.956079 15.955905 15.956396 15.955434 15.957464 15.957046 1.736664 2.199528 2.243732 2.282321 1.728029 1.492642 1.580677 1.544542 1.543042 1.585385 1.540480 1.449344 1.453125 1.398797 1.134442 1.407945 1.535543 1.297578 1.194459 1.166230 1.233664 1.192002 1.135825 1.180285 1.327191 1.321780 1.296995 1.447424 1.466176 1.449993 1.552391 1.758530 1.743237 1.643121 1.740151 1.611628 1.667785 1.632259 1.634004 1.586100 1.547418 1.488153 1.402195 1.311693 1.200562 1.698275 1.804351 1.649388 1.857400 1.856033 1.791934 1.493194 1.972500 1.979258 2.059575 1.480097 1.582907 1.352515 1.512025 1.487547 1.293147 1.452501 1.391127 1.414481 1.316678 1.434035 1.370242 1.578418 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57.408799 57.408784 57.383069 57.413610 57.406506 57.397045 57.396437 57.382531 57.390229 80.060073 80.059211 80.058518 80.057645 7.911756002902D+02 PT3036.500S 2018-04-22T01:28:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N N 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 0.068619 0.063868 0.074610 0.062168 -0.116122 -0.093019 -0.381268 -0.345976 0.278382 0.171401 -0.551566 -0.200981 -0.185327 -0.313518 -0.191391 -0.236948 -0.241053 -0.240775 -0.223074 0.259577 0.247694 0.287958 0.285823 0.259798 0.229293 0.263252 0.258373 0.262466 0.247737 0.00000 -10.05055 -9.99015 -9.98847 -9.98655 -9.98556 -9.97962 -9.97870 -9.95009 -9.94907 -9.94795 -9.94416 -9.93024 -9.92879 -9.92841 -0.90079 -0.87905 -0.87352 -0.86932 -0.85565 -0.80727 -0.77321 -0.76808 -0.69113 -0.68554 -0.64811 -0.60825 -0.59083 -0.56405 -0.55011 -0.52967 -0.50903 -0.49728 -0.47655 -0.46491 -0.45584 -0.43155 -0.42285 -0.40467 -0.38983 -0.37791 -0.36659 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16051 0.82950 0.96102 0.77871 0.99181 0.81553 0.87757 0.15580 0.19848 0.19151 1.16050 0.82950 0.95936 0.77902 0.84650 1.00370 0.83787 0.20114 0.15400 0.19284 1.16051 0.82950 0.96135 0.77718 0.81040 0.84176 1.03191 0.19918 0.19133 0.15051 1.16050 0.82950 0.95975 0.78293 1.00186 0.87528 0.80958 0.15378 0.19237 0.19898 1.17437 0.81395 0.72482 0.58595 0.84352 0.89466 0.87003 0.01698 0.15140 0.03919 1.17428 0.81398 0.72008 0.60022 0.87098 0.87971 0.88587 -0.00756 0.11708 0.02504 1.17439 0.81392 0.72275 0.70743 0.83690 0.88913 0.87203 0.07151 0.12661 0.15317 1.17439 0.81392 0.72398 0.70040 0.81785 0.86090 0.91562 0.09134 0.06166 0.16097 1.17440 0.81375 0.73274 0.57977 0.87216 0.84213 0.86431 -0.03270 -0.04360 -0.06755 1.17445 0.81369 0.73452 0.58643 0.87381 0.85951 0.83396 0.01175 -0.04363 -0.01094 1.17428 0.81418 0.72222 0.69070 0.85661 0.90246 0.90835 0.11637 0.14509 0.21140 1.17445 0.81400 0.75384 0.52468 0.76992 0.86495 0.94423 0.22105 0.00206 0.12674 1.17443 0.81404 0.75285 0.52758 0.76738 0.94052 0.87636 0.21031 0.12845 -0.01294 1.17445 0.81405 0.75495 0.53132 0.86470 0.86612 0.84845 0.06448 0.17081 0.21858 1.17450 0.81414 0.75857 0.50999 0.92835 0.81759 0.81396 0.13854 0.09716 0.12943 1.17456 0.81361 0.77751 0.32706 0.89758 0.80375 0.83250 0.15191 0.22797 0.20666 1.17457 0.81363 0.77859 0.33162 0.80921 0.90550 0.81600 0.22680 0.14145 0.21873 1.17456 0.81363 0.77787 0.32603 0.79594 0.81727 0.91985 0.23913 0.21784 0.13304 1.17456 0.81359 0.77778 0.32298 0.90222 0.83113 0.79841 0.15157 0.20616 0.22677 0.51100 0.22966 0.51174 0.24610 0.51304 0.20195 0.51248 0.20295 0.50667 0.23631 0.51285 0.26004 0.51055 0.23447 0.51111 0.23771 0.51227 0.23597 0.51268 0.24881 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 N N N N 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 0.039553 0.035569 0.046378 0.035461 -0.114883 -0.079682 -0.367826 -0.321032 0.264581 0.166457 -0.541647 -0.195922 -0.178991 -0.307904 -0.182238 -0.213099 -0.216084 -0.215159 -0.205172 0.259342 0.242160 0.285016 0.284572 0.257016 0.227104 0.254978 0.251181 0.251759 0.238512 0.00000 2.45691906e+00 1.38602710e+00 1.16916797e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2449 3.5229 2.9717 7.7615 -122.5713 -116.4370 -115.4559 1.8358 2.8106 -4.2900 -4.4166 1.7177 2.6988 1.8358 2.8106 -4.2900 82.2562 41.2146 44.9239 3.7196 -21.9819 -21.4764 14.4983 19.1615 5.8466 -17.1735 -2696.0321 -1327.7849 -1301.4650 42.1151 55.7496 47.7518 -19.8521 6.2810 -21.1886 -705.1901 -671.9941 -400.0259 12.6547 -2.7088 -13.9858 0 -795.3323722 9.91E-9 4.523E-5 -3.2836267,1.2771048,2.0065219,1.3649032,2.0896324,-3.1894734 C01 [X(C15H10N4)] 2.4569191 1.3860271 1.169168 @ -0.000071462 0.000013114 0.000060457 0.000022168 -0.000083476 -0.000031100 0.000008787 -0.000020484 -0.000090406 -0.000057313 0.000083461 -0.000009860 0.000043673 0.000007928 -0.000020331 0.000035283 -0.000047046 0.000017726 0.000040176 0.000011334 -0.000004903 -0.000023568 -0.000014350 0.000002472 0.000018113 -0.000094467 0.000128273 0.000023356 0.000176580 -0.000095363 -0.000028349 -0.000042561 -0.000034220 -0.000044370 -0.000021397 -0.000015052 0.000010038 -0.000001427 -0.000017808 0.000015397 -0.000025309 -0.000039399 -0.000045945 0.000029643 0.000086161 0.000042694 -0.000003712 -0.000121001 -0.000032085 0.000083169 0.000025883 0.000015268 0.000023112 0.000066017 0.000051203 -0.000066551 -0.000010908 -0.000015458 -0.000037521 0.000004911 0.000030182 0.000027361 0.000021769 -0.000033386 0.000010487 -0.000006848 -0.000018026 0.000000007 0.000006450 -0.000010619 0.000002293 0.000018547 0.000005530 -0.000009631 0.000040538 -0.000006601 0.000009044 0.000000274 -0.000000705 0.000014573 -0.000008518 0.000010808 -0.000001381 0.000008981 0.000015213 -0.000022793 0.000017256 236.18729999999988 AuxInfo=1/0/N:15,14,11,13,12,18,19,16,17,6,5,8,7,10,9,3,4,1,2/E:(6,7)(8,9)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.2,7.2,8.2,9.2,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCCCCCC3C3C3C3C2C2C2C2HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s7;s8s12;s6;s11s14;s1s9;s2s9;s3s10;s4s10;s5;s6;s7;s8;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296973 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:15,14,11,13,12,18,19,16,17,6,5,8,7,10,9,3,4,1,2/E:(6,7)(8,9)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.2,7.2,8.2,9.2,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCCCCCC3C3C3C3C2C2C2C2HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s7;s8s12;s6;s11s14;s1s9;s2s9;s3s10;s4s10;s5;s6;s7;s8;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9481.inp" -scrdir="/scratch/" chk=000296973-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 000296973 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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| 0.000248 0.000081 0.003663 0.001155 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.571537e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.2635571855 210 496 210 64 64 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 29 29 29 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 0 236.18729999999988 AuxInfo=1/0/N:15,14,11,13,12,18,19,16,17,6,5,8,7,10,9,3,4,1,2/E:(6,7)(8,9)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.2,7.2,8.2,9.2,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCCCCCC3C3C3C3C2C2C2C2HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s7;s8s12;s6;s11s14;s1s9;s2s9;s3s10;s4s10;s5;s6;s7;s8;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.305836 0.000000 5.436262 3.753874 0.000000 3.708230 5.853665 4.280325 0.000000 4.989477 3.758178 4.876004 5.469846 0.000000 5.400842 3.907066 3.763968 4.932411 1.544518 0.000000 3.502703 3.539572 4.878792 4.546572 1.564522 2.507232 0.000000 4.822590 4.553017 3.564453 3.536459 2.522025 1.562603 2.651010 0.000000 2.671471 2.672411 3.642273 3.642044 2.628368 2.801599 1.609332 2.621974 0.000000 3.625275 3.645459 2.672477 2.671613 3.151617 2.483202 2.648610 1.617338 1.652352 0.000000 6.074262 3.746999 5.441637 6.863070 1.552998 2.402200 2.858337 3.814814 3.706925 4.351043 0.000000 3.814547 4.935721 5.441297 3.995643 2.417357 2.980348 1.532407 2.438609 2.517225 2.848527 3.930130 0.000000 4.559528 5.358568 4.920851 3.518885 2.755165 2.588234 2.436717 1.526058 2.957171 2.468238 4.275187 1.362346 0.000000 6.893365 4.888942 4.702632 6.316630 2.355262 1.527977 3.762348 2.813135 4.279301 3.951034 2.415095 4.167808 3.701293 0.000000 7.185518 4.755156 5.502556 7.256184 2.341579 2.335372 3.891015 3.833225 4.624029 4.753087 1.546454 4.602961 4.512507 1.367456 0.000000 1.191598 3.419216 4.508866 3.408496 3.900055 4.232132 2.505658 3.761932 1.480624 2.580531 4.994372 3.034127 3.698045 5.724358 6.040166 0.000000 3.425183 1.191976 3.425962 4.794312 3.034600 3.187647 2.532078 3.565515 1.481256 2.593015 3.498314 3.824380 4.246787 4.428813 4.509861 2.390046 0.000000 4.506449 3.429021 1.192193 3.411503 3.972363 2.974125 3.803020 2.550301 2.589688 1.481084 4.793401 4.271540 3.799330 4.182189 5.005764 3.512380 2.752831 0.000000 3.391657 4.798339 3.413044 1.191577 4.382122 3.809111 3.565892 2.527472 2.590390 1.480781 5.721066 3.260433 2.797611 5.234840 6.126303 2.735807 3.723110 2.388376 0.000000 5.586304 4.852048 5.755764 5.858694 1.107868 2.134347 2.115479 2.848411 3.469204 3.836504 2.100836 2.334069 2.634737 2.534434 2.534187 4.586152 4.091975 4.809589 4.877563 0.000000 5.301904 3.096524 2.929080 5.003160 2.168135 1.115798 2.894079 2.139735 2.647924 2.367165 2.612148 3.695310 3.402997 2.081281 2.679335 4.112613 2.571172 2.337417 3.826353 3.050783 0.000000 3.406055 3.662844 5.711371 5.282094 2.254169 3.485680 1.101601 3.751891 2.216641 3.594956 3.149347 2.210369 3.387240 4.596894 4.448229 2.644983 2.828961 4.681967 4.391976 2.684379 3.775434 0.000000 5.649374 5.337781 3.523239 3.626370 3.488681 2.248238 3.752568 1.101935 3.582407 2.225579 4.634009 3.388368 2.206748 3.093030 4.335008 4.642734 4.428050 2.729180 2.802285 3.708772 2.697038 4.853078 0.000000 5.956738 2.911754 5.055056 6.988263 2.237097 2.810870 3.201641 4.211662 3.625155 4.387104 1.108692 4.513878 4.884518 2.988958 2.196116 4.885246 2.978238 4.563287 5.814891 3.067872 2.553517 3.401702 5.017882 0.000000 6.510528 4.418124 6.504337 7.650453 2.237800 3.393853 3.317150 4.701263 4.411922 5.254610 1.103695 4.334327 4.891833 3.298755 2.223861 5.532391 4.230629 5.817574 6.549054 2.416574 3.700290 3.288646 5.565010 1.789520 0.000000 3.968236 5.742778 6.462413 4.477970 3.275371 4.031154 2.297557 3.479428 3.345119 3.822607 4.684470 1.093493 2.174361 5.112450 5.438515 3.475061 4.649328 5.279146 3.968858 2.981067 4.767965 2.531617 4.349721 5.317913 4.879312 0.000000 5.242921 6.421954 5.611747 3.624954 3.754132 3.485219 3.477971 2.288932 3.966377 3.276820 5.235106 2.169960 1.093432 4.388111 5.303301 4.526685 5.298490 4.538689 3.217338 3.432851 4.339170 4.349528 2.523670 5.913732 5.803149 2.585755 0.000000 7.722006 5.758744 4.942687 6.673257 3.395011 2.339471 4.722609 3.252334 5.126236 4.502842 3.474023 4.926393 4.209814 1.092978 2.199906 6.557041 5.314766 4.573436 5.667364 3.442226 2.797369 5.619599 3.155357 3.992782 4.306099 5.862531 4.694494 0.000000 8.232103 5.553095 6.357221 8.328487 3.379048 3.397595 4.925670 4.873209 5.686623 5.822659 2.327297 5.628406 5.534951 2.191351 1.093975 7.094912 5.458692 5.976308 7.201140 3.437656 3.662120 5.388234 5.278009 2.834661 2.652211 6.405724 6.260968 2.651075 0.000000 C15H10N4 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 0 236.18729999999988 AuxInfo=1/0/N:15,14,11,13,12,18,19,16,17,6,5,8,7,10,9,3,4,1,2/E:(6,7)(8,9)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.2,7.2,8.2,9.2,16.1,17.1,18.1,19.1/rA:29N1N1N1N1CCCCCCCC3C3C3C3C2C2C2C2HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s5;s7;s8s12;s6;s11s14;s1s9;s2s9;s3s10;s4s10;s5;s6;s7;s8;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6002494 0.3756331 0.3700184 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 8481 LenP2D= 29320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.09D-03 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= 205 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -795.066510055001 -795.105336479759 -0.038826424758 -795.244888687352 -0.139552207593 -794.537762769108 0.707125918243 -795.277037183351 -0.739274414243 -795.331441453795 -0.054404270443 -795.332500541104 -0.001059087310 -795.332551084703 -0.000050543598 -795.332553319361 -0.000002234658 -795.332363793930 0.000189525431 -795.332364521352 -0.000000727422 -795.332364050758 0.000000470593 -795.332364659855 -0.000000609096 -795.332364699346 -0.000000039492 -795.332364699785 -0.000000000438 -795.332364700217 -0.000000000432 -795.332364700255 -0.000000000038 -795.332364700249 0.000000000006 -795.332364700 18 7.911756442812e+02 -4.516691991050e+03 1.594920424884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138685. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.04D-14 1.11D-09 XBig12= 2.48D+02 4.37D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.04D-14 1.11D-09 XBig12= 2.21D+02 2.12D+00. 87 vectors produced by pass 2 Test12= 1.04D-14 1.11D-09 XBig12= 1.28D+00 9.46D-02. 87 vectors produced by pass 3 Test12= 1.04D-14 1.11D-09 XBig12= 1.69D-03 4.73D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.11D-09 XBig12= 5.42D-07 5.87D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.11D-09 XBig12= 4.84D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.11D-09 XBig12= 7.94D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.127 11.005 148.669 7.464 -0.507 147.990 319.686 43.032 299.989 26.173 -0.685 301.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.200S 2018-04-22T01:39:36.000+02:00 -14.05789 -14.05744 -14.05519 -14.05334 -10.05171 -10.05056 -9.99015 -9.98847 -9.98655 -9.98556 -9.97962 -9.97869 -9.95009 -9.94907 -9.94795 -9.94416 -9.93024 -9.92879 -9.92841 -0.90080 -0.87905 -0.87352 -0.86932 -0.85565 -0.80727 -0.77321 -0.76807 -0.69113 -0.68554 -0.64811 -0.60825 -0.59083 -0.56405 -0.55012 -0.52967 -0.50903 -0.49728 -0.47654 -0.46491 -0.45584 -0.43155 -0.42285 -0.40468 -0.38984 -0.37791 -0.36659 -0.35767 -0.35165 -0.35120 -0.34885 -0.34523 -0.34295 -0.33885 -0.33713 -0.33022 -0.32942 -0.32761 -0.32602 -0.32003 -0.31930 -0.30762 -0.29746 -0.26547 -0.23811 -0.09636 -0.08821 -0.07901 -0.06578 -0.06396 -0.05359 -0.04992 -0.03249 -0.02073 -0.00059 0.01612 0.03897 0.05349 0.06452 0.07316 0.07545 0.08567 0.09247 0.09619 0.10367 0.11199 0.11509 0.12070 0.13394 0.14175 0.14381 0.15831 0.16756 0.17004 0.17920 0.18440 0.19351 0.19700 0.21046 0.22023 0.22524 0.24034 0.24366 0.25414 0.25803 0.26302 0.27554 0.27972 0.28531 0.29353 0.30489 0.30592 0.31352 0.32749 0.32913 0.33830 0.34241 0.35134 0.35913 0.36540 0.37148 0.38362 0.38571 0.39648 0.40080 0.41388 0.41712 0.42543 0.42922 0.44627 0.44981 0.47930 0.48403 0.48983 0.50278 0.50855 0.52947 0.53514 0.54207 0.54724 0.55973 0.56839 0.59215 0.59595 0.60173 0.61215 0.61332 0.62135 0.62842 0.63599 0.64522 0.66212 0.67012 0.67843 0.70048 0.71153 0.71921 0.74358 0.75996 0.77580 0.78144 0.82141 0.82906 0.84426 0.87406 0.90539 0.91429 0.93545 0.94779 0.97098 0.98007 0.99862 1.03239 1.06773 1.07791 1.11190 1.11919 1.14778 1.16289 1.16934 1.18353 1.23663 1.25380 1.27048 1.31339 1.32606 1.35083 1.37251 1.39929 1.42234 1.45733 1.61136 22.32440 22.42820 22.45271 22.49595 22.52222 22.54673 22.58302 22.59890 22.62270 22.63995 22.64471 22.65908 22.67269 22.69237 22.70170 31.44916 31.44984 31.47868 31.48228 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 N N N N 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 0.039547 0.035572 0.046370 0.035458 -0.114873 -0.079701 -0.367973 -0.320902 0.264853 0.166184 -0.541675 -0.195889 -0.178988 -0.307905 -0.182209 -0.213117 -0.216110 -0.215124 -0.205154 0.259349 0.242179 0.285038 0.284536 0.257023 0.227108 0.254962 0.251170 0.251761 0.238510 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 19 N N N N C C C C C C C C C C C C C C C 0.039547 0.035572 0.046370 0.035458 0.144475 0.162478 -0.082935 -0.036366 0.264853 0.166184 -0.057544 0.059073 0.072181 -0.056143 0.056301 -0.213117 -0.216110 -0.215124 -0.205154 0.00000 2.38161547e+00 -1.40925088e+00 -1.29086207e+00 1.79127223e+02 1.10051941e+01 1.48668903e+02 7.46367834e+00 -5.07030216e-01 1.47989832e+02 -13.7227 -0.0008 -0.0006 -0.0005 1.6916 8.4477 62.0099 101.0919 106.7097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.0053 101.0873 106.7058 119.9344 122.3114 126.8294 135.1016 156.1366 192.7245 210.5578 273.1369 300.4557 324.3843 338.9871 370.6619 419.0461 419.5599 441.5081 447.0911 450.3136 475.0603 485.8144 520.4619 552.5536 563.6643 571.0732 594.5865 652.7705 673.2652 687.2240 734.4060 756.6257 777.0410 848.0782 872.3144 904.4886 909.3066 931.1049 933.6327 946.1949 954.7622 967.0679 993.2600 1015.8971 1034.0459 1038.9034 1080.7389 1088.9795 1111.4961 1120.0181 1127.6331 1148.0454 1172.6285 1203.1641 1233.0205 1236.1366 1248.2682 1259.9943 1278.6132 1311.9869 1330.1793 1332.6788 1402.5308 1417.5180 1466.8531 1573.6234 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