Gaussian 09 GINC-KIMIK2066 CBGUSER 000144222 EM64L-G09RevD.01 19-Jul-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 136.1097 0 1 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3/rA:25NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5s6;s3;s4s8;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24506.inp" -scrdir="/scratch/" chk=000144222.chk nprocshared=4 mem=3GB #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 000144222 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 5 10 6 11 4 5 8 12 6 9 13 7 14 7 15 16 17 9 18 19 20 21 22 23 24 25 1.4776 1.4843 1.4556 1.4856 1.462 1.5494 1.55 1.519 1.0952 1.5503 1.5165 1.097 1.5234 1.093 1.5269 1.0936 1.094 1.0962 1.3475 1.0848 1.0848 1.0953 1.0961 1.0953 1.0956 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 7 2 2 2 4 4 7 5 5 5 6 6 16 3 3 9 4 4 8 1 1 1 20 20 21 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 10 10 6 11 11 5 8 12 8 12 12 6 9 13 9 13 13 3 7 14 7 14 14 4 7 15 7 15 15 6 16 17 16 17 17 9 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 104.4304 109.8239 114.9432 103.0266 108.2569 112.0849 102.3808 86.0799 116.135 119.2313 114.9561 113.976 101.8345 86.2901 115.6488 119.6413 114.0697 115.1813 111.5612 97.6182 113.5416 103.8407 114.1577 114.6037 105.2076 102.5212 114.9157 104.0539 112.8175 115.9951 92.2958 114.0227 113.961 113.9404 114.46 107.7848 93.8253 132.6658 133.5082 93.8012 132.6761 133.5218 110.3911 109.9724 113.6962 106.7015 108.4649 107.3335 109.9748 110.3389 113.6129 106.6357 108.0523 107.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 2 2 2 10 10 10 2 2 2 5 5 5 1 1 1 11 11 11 1 1 1 6 6 6 5 5 5 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 5 5 12 12 3 3 3 9 9 9 13 13 13 3 3 6 6 13 13 1 1 1 3 3 3 14 14 14 2 2 2 4 4 4 15 15 15 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 2 2 2 2 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 6 11 6 11 3 7 14 3 7 14 20 21 22 20 21 22 4 7 15 4 7 15 23 24 25 23 24 25 6 9 13 6 9 13 6 9 13 1 7 14 1 7 14 1 7 14 9 18 9 18 9 18 2 7 15 2 7 15 2 7 15 8 19 8 19 8 19 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 4 19 4 19 10.948 129.8091 134.7036 -106.4353 62.6565 -45.5453 -166.6399 -57.7334 -165.9351 72.9702 -172.3873 70.1411 -50.2361 -55.0118 -172.4835 67.1393 -80.6298 27.9211 154.6629 163.2096 -88.2394 38.5024 -176.7872 65.8516 -55.5393 -63.833 178.8059 57.415 0.0349 -119.4888 124.2893 119.1191 -0.4046 -116.6265 -126.0418 114.4344 -1.7875 -68.546 35.5864 161.0688 -160.9894 -56.857 68.6254 58.2934 162.4258 -72.0918 0.4554 -179.8176 102.4562 -77.8168 -116.4641 63.2628 71.8458 -35.5907 -162.1386 164.3201 56.8836 -69.6643 -53.462 -160.8985 72.5535 0.4561 -179.874 -101.0554 78.6145 117.1246 -63.2055 59.3972 176.9451 -58.7207 -55.1101 62.4379 -173.2279 179.6925 -62.7595 61.5747 -54.1008 -171.7188 63.5933 55.3255 -62.2926 173.0196 179.8545 62.2365 -62.4514 -0.4652 179.8694 179.8116 0.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4374 LenP2D= 15888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.79D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00768 0.00928 0.01102 0.01401 0.01652 0.01847 0.02273 0.02629 0.03000 0.03140 0.03807 0.04120 0.04485 0.04947 0.05234 0.05406 0.05577 0.05866 0.06475 0.06682 0.07061 0.07068 0.07751 0.07803 0.08108 0.08351 0.09250 0.10307 0.10700 0.11439 0.12018 0.15768 0.15862 0.15978 0.15993 0.16000 0.16006 0.16033 0.16149 0.16719 0.17179 0.18935 0.22383 0.24078 0.25560 0.27002 0.28842 0.29422 0.30743 0.31582 0.34033 0.34118 0.34120 0.34147 0.34182 0.34195 0.34213 0.34251 0.34298 0.34421 0.34473 0.34637 0.35421 0.35436 0.36183 0.37331 0.38687 0.48367 RFO step: Lambda=-5.22091850D-07. 1 2 0.00090113 0.00000068 0.00000060 0.00000027 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 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 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 2.89096 2.85932 2.79509 2.86278 2.81028 3.03153 2.96123 2.90343 2.08285 2.94241 2.90538 2.08090 2.92541 2.08082 2.94868 2.08067 2.07761 2.08134 2.59145 2.06777 2.06735 2.08951 2.08592 2.09939 2.08889 2.08426 2.10195 1.82561 1.91733 2.03750 1.79461 1.89127 1.97485 1.77746 1.49492 2.04229 2.08505 1.97282 2.02431 1.78313 1.49499 2.04806 2.06949 1.94518 2.06116 1.91168 1.74077 1.91926 1.80220 2.02851 2.03685 1.83119 1.79759 1.93446 1.81024 2.01764 2.04775 1.62256 1.98570 1.95682 1.98804 1.97478 1.92121 1.64741 2.30600 2.32954 1.64583 2.30728 2.32973 1.89168 1.89799 1.99702 1.88416 1.90956 1.88047 1.89038 1.89525 1.99102 1.88939 1.91115 1.88431 0.11774 2.21259 2.31763 -1.87072 1.16318 -0.72048 -2.87058 -0.95944 -2.84310 1.28999 -3.07872 1.16035 -0.94279 -1.00496 -3.04908 1.13097 -1.36312 0.52642 2.73067 2.88396 -1.50969 0.69456 3.10953 1.06141 -1.04071 -1.19542 3.03964 0.93752 -0.02109 -2.08606 2.11144 2.05961 -0.00535 -2.09105 -2.18102 2.03720 -0.04850 -1.20096 0.64113 2.89440 -2.80126 -0.95916 1.29411 1.00516 2.84726 -1.18266 0.00600 -3.11422 1.77144 -1.34878 -2.05375 1.10922 1.28013 -0.60016 -2.86674 2.88012 0.99982 -1.26675 -0.92120 -2.80150 1.21511 0.00600 3.12179 -1.76543 1.35036 2.07934 -1.08805 0.99253 3.04835 -1.04049 -0.97774 1.07807 -3.01076 3.05731 -1.17006 1.02429 -0.93860 -2.99245 1.07909 0.96673 -1.08712 2.98442 -3.06817 1.16116 -1.05048 -0.00626 -3.12152 3.11348 -0.00177 0.00010 -0.00010 -0.00004 -0.00010 -0.00009 -0.00002 -0.00003 0.00012 0.00006 0.00002 0.00009 0.00002 0.00011 0.00000 -0.00003 0.00001 0.00003 0.00012 0.00011 0.00004 0.00004 0.00006 0.00003 0.00008 0.00005 0.00003 0.00011 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00005 0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00005 0.00005 0.00001 -0.00001 0.00003 -0.00005 0.00005 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00005 0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00007 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00006 0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00002 -0.00038 -0.00008 -0.00003 -0.00019 -0.00017 -0.00001 0.00016 0.00009 0.00004 0.00012 0.00009 0.00003 0.00012 0.00001 0.00017 0.00000 -0.00001 0.00007 0.00011 0.00003 0.00003 0.00002 0.00005 0.00007 0.00003 0.00006 0.00009 0.00018 0.00026 0.00015 0.00005 0.00018 0.00016 -0.00008 0.00002 0.00001 0.00009 -0.00004 0.00000 0.00008 0.00002 -0.00014 0.00021 0.00010 -0.00027 0.00006 -0.00007 0.00013 -0.00004 -0.00007 -0.00002 -0.00007 -0.00017 -0.00006 0.00016 0.00009 0.00001 -0.00006 0.00000 -0.00006 0.00014 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00002 -0.00005 0.00008 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0.00005 0.00012 0.00004 0.00015 0.00009 0.00003 0.00019 -0.00013 -0.00017 -0.00007 0.00007 -0.00007 -0.00003 0.00004 0.00006 -0.00025 -0.00003 0.00033 -0.00024 0.00013 0.00011 -0.00010 0.00007 0.00019 -0.00036 0.00016 0.00051 0.00005 -0.00056 -0.00023 0.00016 0.00004 0.00028 -0.00024 -0.00050 0.00026 0.00015 0.00008 0.00032 -0.00050 0.00045 -0.00006 -0.00024 -0.00012 0.00009 0.00005 -0.00005 0.00009 -0.00004 -0.00006 -0.00011 0.00008 0.00008 0.00005 -0.00004 -0.00007 0.00002 0.00011 0.00004 -0.00004 -0.00007 -0.00045 -0.00049 -0.00073 -0.00076 0.00037 0.00072 0.00023 0.00073 0.00108 0.00060 -0.00145 -0.00145 -0.00138 -0.00181 -0.00181 -0.00173 0.00058 0.00015 0.00037 0.00063 0.00020 0.00043 -0.00177 -0.00179 -0.00180 -0.00175 -0.00177 -0.00178 -0.00040 -0.00049 -0.00012 -0.00042 -0.00051 -0.00014 -0.00071 -0.00080 -0.00043 0.00014 0.00052 0.00011 0.00005 0.00043 0.00002 0.00006 0.00044 0.00003 0.00057 -0.00027 0.00065 -0.00019 0.00086 0.00002 0.00015 0.00001 0.00004 0.00036 0.00022 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2.08511 1.97311 2.02407 1.78334 1.49511 2.04782 2.06977 1.94547 2.06054 1.91190 1.74121 1.91944 1.80160 2.02822 2.03699 1.83117 1.79770 1.93416 1.80991 2.01799 2.04790 1.62258 1.98602 1.95626 1.98863 1.97471 1.92096 1.64726 2.30614 2.32958 1.64575 2.30740 2.32968 1.89157 1.89795 1.99708 1.88421 1.90963 1.88045 1.89029 1.89536 1.99112 1.88936 1.91113 1.88424 0.11679 2.21188 2.31685 -1.87124 1.16384 -0.71942 -2.86999 -0.95898 -2.84224 1.29037 -3.07914 1.15995 -0.94317 -1.00519 -3.04928 1.13078 -1.36216 0.52705 2.73139 2.88466 -1.50932 0.69502 3.10938 1.06129 -1.04089 -1.19530 3.03980 0.93762 -0.02220 -2.08748 2.11071 2.05858 -0.00671 -2.09170 -2.18233 2.03557 -0.04943 -1.20016 0.64224 2.89499 -2.80054 -0.95814 1.29461 1.00582 2.84822 -1.18221 0.00752 -3.11436 1.77296 -1.34892 -2.05196 1.10935 1.28076 -0.59953 -2.86629 2.88107 1.00078 -1.26598 -0.92059 -2.80088 1.21555 0.00751 3.12265 -1.76424 1.35090 2.08053 -1.08752 0.99186 3.04844 -1.04093 -0.97863 1.07796 -3.01142 3.05721 -1.16939 1.02442 -0.93843 -2.99283 1.07863 0.96679 -1.08760 2.98385 -3.06780 1.16099 -1.05075 -0.00784 -3.12243 3.11360 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000036 0.005493 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.079052e-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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 5 10 6 11 4 5 8 12 6 9 13 7 14 7 15 16 17 9 18 19 20 21 22 23 24 25 1.5298 1.5131 1.4791 1.5149 1.4871 1.6042 1.567 1.5364 1.1022 1.5571 1.5375 1.1012 1.5481 1.1011 1.5604 1.101 1.0994 1.1014 1.3713 1.0942 1.094 1.1057 1.1038 1.111 1.1054 1.1029 1.1123 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001 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 2 2 5 1 1 6 4 4 4 5 5 8 3 3 3 6 6 9 1 1 1 3 3 7 2 2 2 4 4 7 5 5 5 6 6 16 3 3 9 4 4 8 1 1 1 20 20 21 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 10 10 6 11 11 5 8 12 8 12 12 6 9 13 9 13 13 3 7 14 7 14 14 4 7 15 7 15 15 6 16 17 16 17 17 9 18 18 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 104.5997 109.8551 116.7403 102.8236 108.3619 113.1505 101.8409 85.6528 117.0145 119.4648 113.0343 115.9846 102.1658 85.6564 117.3451 118.573 111.4508 118.096 109.5313 99.7388 109.9653 103.2583 116.2251 116.7029 104.9196 102.9944 110.8362 103.7193 115.6022 117.3272 92.9658 113.7722 112.1177 113.9062 113.1468 110.0773 94.3895 132.1243 133.4728 94.2993 132.1974 133.4839 108.3855 108.7467 114.4211 107.9543 109.4099 107.7432 108.3109 108.59 114.0771 108.2541 109.5006 107.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 5 5 10 10 2 2 2 10 10 10 2 2 2 5 5 5 1 1 1 11 11 11 1 1 1 6 6 6 5 5 5 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 5 5 12 12 3 3 3 9 9 9 13 13 13 3 3 6 6 13 13 1 1 1 3 3 3 14 14 14 2 2 2 4 4 4 15 15 15 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 2 2 2 2 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 6 11 6 11 3 7 14 3 7 14 20 21 22 20 21 22 4 7 15 4 7 15 23 24 25 23 24 25 6 9 13 6 9 13 6 9 13 1 7 14 1 7 14 1 7 14 9 18 9 18 9 18 2 7 15 2 7 15 2 7 15 8 19 8 19 8 19 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 4 19 4 6.7461 126.7718 132.7901 -107.1842 66.6453 -41.2805 -164.472 -54.9718 -162.8976 73.9109 -176.3978 66.483 -54.0179 -57.5801 -174.6992 64.7998 -78.1013 30.1616 156.4556 165.2385 -86.4987 39.7954 178.1632 60.8144 -59.6283 -68.4924 174.1588 53.7161 -1.2085 -119.5222 120.9764 118.007 -0.3068 -119.8081 -124.9635 116.7227 -2.7786 -68.81 36.7342 165.837 -160.5002 -54.9559 74.1468 57.5915 163.1357 -67.7615 0.344 -178.4314 101.4958 -77.2796 -117.671 63.5536 73.3461 -34.3869 -164.2519 165.0186 57.2855 -72.5795 -52.7811 -160.5141 69.6208 0.3437 178.8656 -101.1519 77.37 119.1375 -62.3406 56.8678 174.6573 -59.6155 -56.0206 61.7689 -172.5039 175.1708 -67.0396 58.6875 -53.7779 -171.4549 61.8275 55.3893 -62.2876 170.9947 -175.7934 66.5297 -60.1879 -0.3589 -178.8497 178.3895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 136.1097 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3/rA:25NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5s6;s3;s4s8;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477617 0.000000 2.509353 2.845661 0.000000 2.926007 2.412252 1.549393 0.000000 1.484326 2.340880 1.550031 2.415173 0.000000 2.319487 1.485620 2.406124 1.550338 2.199687 0.000000 2.263514 2.349937 2.419313 2.425859 1.523393 1.526937 0.000000 3.895309 4.078524 1.519030 2.094342 2.647578 3.153902 2.976039 0.000000 4.142610 3.829759 2.096718 1.516465 3.165287 2.651171 2.988796 1.347468 0.000000 1.455595 2.400191 2.984259 3.620789 2.478770 3.475135 3.630257 4.493184 4.882305 0.000000 2.382090 1.462007 4.246338 3.730611 3.444584 2.444949 3.087519 5.400626 5.061692 3.283279 0.000000 2.827057 3.300201 1.095244 2.257247 2.243819 3.247532 3.409175 2.204341 2.868291 2.729896 4.735135 0.000000 3.390619 2.654903 2.252846 1.096960 3.241951 2.234746 3.407475 2.881947 2.217786 3.750605 3.941979 2.506853 0.000000 2.166550 3.328994 2.232489 3.401019 1.093021 3.241588 2.214027 3.048126 3.879494 2.897643 4.272938 2.724066 4.242684 0.000000 3.291272 2.184445 3.388148 2.216836 3.247936 1.093562 2.234087 3.863610 3.041750 4.449196 2.635532 4.239189 2.697960 4.243035 0.000000 3.284632 3.351256 2.710257 2.715384 2.207853 2.210022 1.094035 2.662252 2.677557 4.570369 4.096468 3.789169 3.794930 2.636675 2.655882 0.000000 2.515234 2.667445 3.425738 3.434178 2.208814 2.217977 1.096231 4.038688 4.053172 3.959398 2.879662 4.335115 4.333211 2.630107 2.665876 1.769541 0.000000 4.697159 5.068822 2.391191 3.179133 3.328302 4.159183 3.720223 1.084799 2.237217 5.228226 6.365423 2.864540 3.929019 3.402115 4.852735 3.221163 4.700321 0.000000 5.123366 4.641048 3.181523 2.388874 4.173437 3.337530 3.740461 2.237339 1.084810 5.918215 5.747321 3.912893 2.880665 4.869480 3.402172 3.246276 4.725108 2.841340 0.000000 2.104639 3.359059 3.289490 4.289779 2.710752 4.251498 4.073118 4.694001 5.349790 1.095320 4.203684 2.912828 4.535197 2.704449 5.288156 4.906384 4.367593 5.234493 6.425480 0.000000 2.100014 2.730299 4.014817 4.429870 3.413710 4.072722 4.354001 5.530785 5.798892 1.096080 3.174539 3.767259 4.428256 3.827166 4.911166 5.377803 4.488546 6.305012 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0.000000 4.736312 5.140460 2.411059 3.229547 3.358734 4.193977 3.722005 1.094219 2.267743 5.283593 6.446450 2.916258 4.025991 3.512156 4.936941 3.197202 4.711327 0.000000 5.162487 4.675702 3.230143 2.412493 4.219535 3.338301 3.745583 2.267633 1.093994 5.949895 5.812842 3.996852 2.942535 4.983961 3.462503 3.243483 4.739445 2.877004 0.000000 2.107616 3.419878 3.319946 4.326869 2.774894 4.323497 4.165405 4.760252 5.408644 1.105722 4.261454 2.881627 4.538735 2.729066 5.344854 4.998373 4.446554 5.320733 6.491561 0.000000 2.110828 2.738876 4.023077 4.403162 3.472008 4.099261 4.433971 5.558130 5.800399 1.103824 3.214700 3.730131 4.336149 3.855077 4.900849 5.454286 4.568498 6.357086 6.795780 1.787042 0.000000 2.186477 2.724909 2.760447 3.278417 2.923271 3.620095 4.096648 4.239785 4.543450 1.110951 3.880663 2.175341 3.109474 3.460999 4.553093 4.917697 4.649685 5.032718 5.560436 1.809224 1.788874 0.000000 3.408916 2.113382 4.931874 4.050655 4.339241 2.806176 3.775222 5.947622 5.352627 4.242223 1.105392 5.441443 4.047419 5.228526 2.523659 4.669441 3.599986 6.968244 5.869697 5.220791 4.042369 4.560524 0.000000 2.665741 2.115147 4.884065 4.544559 4.014614 3.443296 3.996423 6.193999 5.972667 3.172913 1.102943 5.158746 4.580421 4.667981 3.699137 5.069498 3.703125 7.138109 6.730897 4.025047 2.674178 3.792206 1.789456 0.000000 2.742003 2.190541 4.642987 4.248182 3.539381 2.780499 2.918349 5.663093 5.397317 3.917176 1.112305 5.265488 4.650755 4.161111 2.859658 3.872344 2.302405 6.533703 6.043858 4.624690 3.859806 4.596318 1.811075 1.791759 0.000000 2.0586220 1.0390017 0.8725508 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4367 LenP2D= 15817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.33D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.904073909311 -459.968570049340 -0.064496140029 -460.089705947068 -0.121135897728 -460.090294890490 -0.000588943422 -460.091889086949 -0.001594196459 -460.091896651427 -0.000007564478 -460.091913896333 -0.000017244906 -460.092089973117 -0.000176076784 -460.092090105468 -0.000000132351 -460.092090143736 -0.000000038268 -460.092090220742 -0.000000077006 -460.092090228254 -0.000000007512 -460.092090228472 -0.000000000218 -460.092090228500 -0.000000000028 -460.092090228494 0.000000000006 -460.092090228 15 4.585185821118e+02 -2.402544184692e+03 8.175957726808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06805978e-01 7.77761730e-02 1.76347300e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003018807 -0.023982856 0.004897958 0.007176245 0.015760604 -0.013686166 0.000346252 -0.020137203 0.002600296 0.004105970 0.013588814 -0.014042297 -0.005194667 -0.008467099 0.017128042 -0.014378875 0.017241912 -0.010005755 -0.015445409 0.008401506 0.015413864 -0.007676820 -0.018565787 0.011997505 -0.006385002 0.022187474 -0.005286444 0.008264058 -0.008242311 -0.005079191 0.011027935 0.006444514 -0.004123635 0.003874360 -0.005069800 -0.001121741 0.005666758 0.003563748 -0.002053670 0.005537582 -0.006125662 0.002109449 0.007142837 0.004360733 -0.002562908 -0.004637758 0.000948901 0.000497330 0.004405089 -0.001715717 -0.000040055 -0.004157747 -0.003504742 0.003401313 -0.003734442 0.004941666 -0.000506029 -0.001537398 -0.004344765 0.005751799 0.005559905 0.001581800 -0.001632383 -0.005475126 0.000010054 -0.008898198 -0.002195634 0.005087942 -0.004772344 0.003277422 -0.004522477 -0.000906814 0.001415659 0.000558750 0.010920075 0.023982856 0.008696269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.102452219457 -460.102487489097 -0.000035269640 -460.102487501216 -0.000000012119 -460.102487576229 -0.000000075013 -460.102487601568 -0.000000025340 -460.102487605508 -0.000000003939 -460.102487605559 -0.000000000051 -460.102487605574 -0.000000000015 -460.102487605570 0.000000000004 -460.102487606 9 4.577567835644e+02 -2.381643803985e+03 8.076854684200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 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 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 -14.004955 -14.002975 -9.926993 -9.926233 -9.902117 -9.901895 -9.901134 -9.900980 -9.900754 -9.899786 -9.887566 -0.890092 -0.788912 -0.748096 -0.699857 -0.632592 -0.597950 -0.592468 -0.557119 -0.513734 -0.491002 -0.453234 -0.448874 -0.440095 -0.437050 -0.391201 -0.372309 -0.366817 -0.355907 -0.348382 -0.332889 -0.323172 -0.315340 -0.311910 -0.298623 -0.294448 -0.270147 -0.263210 -0.224493 -0.194180 -0.139729 -0.028500 0.069964 0.077928 0.087405 0.100184 0.104104 0.108076 0.120089 0.125596 0.131465 0.134787 0.141794 0.149710 0.162766 0.164643 0.174146 0.179634 0.187096 0.188952 0.194946 0.202613 0.212634 0.222689 0.230296 0.231790 0.249308 0.271727 0.278314 0.283430 0.289700 0.302012 0.306884 0.320317 0.329523 0.346336 0.360505 0.369043 0.381574 0.388607 0.400656 0.414232 0.428239 0.433945 0.444079 0.457500 0.457699 0.482006 0.491563 0.499030 0.512235 0.530305 0.544482 0.597941 0.624700 0.653304 0.674718 0.690122 0.736178 0.804676 0.827294 0.877462 0.885231 0.904546 0.921863 0.942171 0.969582 1.000670 1.037282 1.072156 1.077003 1.093156 1.098447 1.111308 1.120233 1.137775 1.155178 1.188610 1.208339 1.227104 1.272119 1.285147 1.315500 1.366090 1.478455 1.539515 1.627620 22.430427 22.530827 22.543559 22.589411 22.602288 22.641091 22.659843 22.666365 22.733761 31.530163 31.549039 22.049799 22.049483 15.958826 15.958506 15.955912 15.957075 15.957428 15.957003 15.956644 15.957052 15.955837 1.655253 1.463730 1.771862 1.534420 1.501511 1.456447 1.480347 1.533835 1.358303 1.576142 1.061868 1.258264 1.083542 1.094137 1.190293 1.211567 1.239700 1.035864 1.152195 1.330857 1.283188 1.232750 1.272371 1.387110 1.387738 1.431983 1.365302 1.313071 1.645944 1.855231 1.354232 2.169022 1.429475 1.504269 1.258097 1.157811 1.213309 1.203823 1.210923 1.303530 1.445041 1.341601 1.298286 1.258835 1.392345 1.140569 1.131103 1.130066 1.166667 1.413428 1.570759 1.437832 1.607602 1.333861 1.422371 1.490921 1.386367 1.327087 1.388870 1.385519 1.403813 1.442538 1.532166 1.726414 1.555958 1.720278 2.116906 2.042694 2.011946 1.862111 1.784097 1.901496 2.134513 2.473590 2.012493 2.198198 1.750060 1.907668 2.466308 1.592626 2.075023 1.852514 1.896366 1.670356 2.053533 2.439699 3.035016 2.516718 2.351993 2.409849 2.942819 2.784260 2.432435 2.943447 2.943839 2.983370 2.784252 2.976602 2.726314 3.020343 2.931187 2.616062 2.686537 2.811661 2.732990 2.701457 2.742588 2.731265 2.723022 2.726224 2.869870 2.813110 3.021079 2.918524 4.064918 4.244809 57.409036 57.401127 57.407408 57.398220 57.402040 57.403464 57.405557 57.374692 57.374205 80.079598 80.059225 4.577567835644D+02 PT836.600S 2017-07-19T04:32:35.000+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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.042776 -0.061289 -0.192819 -0.205576 -0.244342 -0.217864 -0.553860 -0.292863 -0.287203 -0.643818 -0.630750 0.251532 0.263104 0.273447 0.265709 0.244840 0.256031 0.249404 0.249268 0.221261 0.227437 0.214138 0.218206 0.230813 0.207969 0.00000 -9.90189 -9.90113 -9.90098 -9.90075 -9.89979 -9.88757 -0.89009 -0.78891 -0.74810 -0.69986 -0.63259 -0.59795 -0.59247 -0.55712 -0.51373 -0.49100 -0.45323 -0.44887 -0.44010 -0.43705 -0.39120 -0.37231 -0.36682 -0.35591 -0.34838 -0.33289 -0.32317 -0.31534 -0.31191 -0.29862 -0.29445 -0.27015 -0.26321 -0.22449 -0.19418 -0.13973 -0.02850 0.06996 0.07793 0.08741 0.10018 0.10410 0.10808 0.12009 0.12560 0.13147 0.13479 0.14179 0.14971 0.16277 0.16464 0.17415 0.17963 0.18710 0.18895 0.19495 0.20261 0.21263 0.22269 0.23030 0.23179 0.24931 0.27173 0.27831 0.28343 0.28970 0.30201 0.30688 0.32032 0.32952 0.34634 0.36051 0.36904 0.38157 0.38861 0.40066 0.41423 0.42824 0.43394 0.44408 0.45750 0.45770 0.48201 0.49156 0.49903 0.51224 0.53031 0.54448 0.59794 0.62470 0.65330 0.67472 0.69012 0.73618 0.80468 0.82729 0.87746 0.88523 0.90455 0.92186 0.94217 0.96958 1.00067 1.03728 1.07216 1.07700 1.09316 1.09845 1.11131 1.12023 1.13777 1.15518 1.18861 1.20834 1.22710 1.27212 1.28515 1.31550 1.36609 1.47846 1.53952 1.62762 22.43043 22.53083 22.54356 22.58941 22.60229 22.64109 22.65984 22.66636 22.73376 31.53016 31.54904 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 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-0.05453 -0.14771 0.08585 0.03061 0.01492 0.03245 -0.00297 0.03432 -0.02714 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 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 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|13 H 1S|2S|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 1.15969 0.83051 0.85566 0.78657 1.05487 0.82646 1.03208 0.24720 0.04183 0.22934 1.15975 0.83043 0.86202 0.80137 0.89903 0.82399 1.17245 0.05901 0.05915 0.40581 1.17437 0.81409 0.72811 0.58761 0.84832 0.88456 0.86940 0.03751 0.13941 0.10207 1.17439 0.81401 0.73084 0.59384 0.85061 0.83084 0.91553 0.03406 0.04374 0.21705 1.17444 0.81404 0.73487 0.59493 0.78095 0.90843 0.87591 0.05611 0.15706 0.13612 1.17444 0.81403 0.73458 0.59439 0.79855 0.91517 0.85331 0.01927 0.23500 0.05809 1.17427 0.81415 0.72299 0.64814 0.94146 0.84391 0.88193 0.30987 0.07688 0.11729 1.17453 0.81404 0.76010 0.52254 0.87057 0.88416 0.79954 0.14664 0.09280 0.22326 1.17452 0.81406 0.75951 0.51649 0.86727 0.90067 0.78748 0.13444 0.14677 0.18065 1.17429 0.81429 0.73849 0.67783 0.93855 0.84902 0.88980 0.22686 0.13435 0.17792 1.17432 0.81426 0.73987 0.67346 0.84035 0.89906 0.93095 0.13135 0.18751 0.21843 0.51623 0.24176 0.51336 0.22784 0.51717 0.21979 0.51787 0.23247 0.51118 0.24771 0.51317 0.24126 0.51443 0.24055 0.51420 0.24090 0.51177 0.27067 0.51329 0.26055 0.51158 0.27929 0.51214 0.27347 0.51335 0.25692 0.51130 0.28660 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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.064214 -0.073010 -0.185453 -0.204913 -0.232863 -0.196820 -0.530894 -0.288181 -0.281886 -0.621393 -0.609552 0.242009 0.258806 0.263041 0.249659 0.241110 0.245570 0.245023 0.244892 0.217564 0.226155 0.209130 0.214387 0.229729 0.202104 0.00000 -1.84223273e-01 7.78672933e-02 1.98363223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4682 0.1979 0.5042 0.7160 -66.5028 -61.6869 -68.6621 0.3374 -1.8160 0.1860 -0.8855 3.9303 -3.0449 0.3374 -1.8160 0.1860 -8.5102 0.5824 2.8349 -2.2615 4.7386 0.7087 -6.0713 -0.9799 -1.3193 5.4431 -1174.9339 -537.7012 -301.5249 -9.3609 -26.7511 -10.1653 -21.3637 13.8807 -10.3188 -278.7601 -266.2359 -141.4838 -8.0305 0.0488 0.3105 0 -460.1024876 3.474E-9 9.088E-5 -0.6583282,2.9221098,-2.2637817,0.2508591,-1.3501737,0.1383001 C01 [X(C9H14N2)] -0.1842233 0.0778673 0.1983632 @ -0.000116677 -0.000184935 0.000011752 0.000008967 0.000239717 0.000065095 0.000085287 0.000067326 -0.000008142 0.000177359 -0.000095453 0.000201688 0.000236974 -0.000086402 -0.000092975 0.000087233 -0.000004838 -0.000020384 -0.000297214 0.000137907 -0.000164033 -0.000071261 -0.000043071 0.000186821 -0.000076641 0.000090044 -0.000186857 0.000023824 0.000055126 0.000064572 -0.000110242 -0.000103690 -0.000109458 -0.000023714 -0.000036773 -0.000050970 -0.000050068 -0.000014963 -0.000037669 -0.000006718 -0.000020074 -0.000018960 0.000084673 0.000003703 -0.000010842 -0.000008516 0.000008954 0.000057453 0.000106036 -0.000016693 0.000067636 -0.000040966 -0.000010160 0.000003362 -0.000033109 0.000022453 -0.000007906 -0.000011946 -0.000047267 0.000048670 0.000026517 0.000013466 -0.000009119 -0.000041763 -0.000002472 -0.000071586 -0.000002175 0.000035639 -0.000029924 0.000034314 -0.000020781 0.000002973 0.000019826 0.000013236 0.000108803 136.1097 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3/rA:25NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5s6;s3;s4s8;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000144222 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3/rA:25NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5s6;s3;s4s8;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25013.inp" -scrdir="/scratch/" chk=000144222-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144222 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000504 0.000130 0.010028 0.003035 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.995889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.0990855107 138 320 138 41 41 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 25 25 25 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 0 136.1097 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3/rA:25NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5s6;s3;s4s8;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529831 0.000000 2.516017 2.916890 0.000000 2.941074 2.435981 1.604214 0.000000 1.513090 2.407647 1.567014 2.461845 0.000000 2.379942 1.514917 2.459822 1.557056 2.254153 0.000000 2.340593 2.406818 2.442274 2.451859 1.548059 1.560372 0.000000 3.926889 4.141832 1.536427 2.135522 2.680426 3.186099 2.985916 0.000000 4.175031 3.870393 2.136279 1.537460 3.208290 2.660472 2.999540 1.371335 0.000000 1.479100 2.462761 2.998321 3.626686 2.547773 3.538173 3.725745 4.530272 4.908401 0.000000 2.446494 1.487137 4.330083 3.790068 3.503338 2.505591 3.151526 5.481219 5.132240 3.367649 0.000000 2.789742 3.363627 1.102195 2.322625 2.240976 3.303533 3.429673 2.249296 2.936326 2.684728 4.808416 0.000000 3.365170 2.626752 2.325713 1.101162 3.281092 2.211567 3.421324 2.961057 2.273977 3.707834 3.953940 2.611102 0.000000 2.153994 3.374828 2.278809 3.482235 1.101122 3.310647 2.267363 3.152091 3.986805 2.929866 4.292155 2.724102 4.308958 0.000000 3.338171 2.166534 3.473284 2.262381 3.311826 1.101044 2.285707 3.946345 3.109505 4.491635 2.640569 4.323493 2.694330 4.326209 0.000000 3.357673 3.410250 2.722550 2.743312 2.230999 2.243632 1.099425 2.654175 2.680264 4.657572 4.170285 3.803865 3.820732 2.718125 2.736941 0.000000 2.578443 2.690785 3.441761 3.452765 2.212121 2.235833 1.101396 4.056685 4.071834 4.050158 2.902306 4.339340 4.327434 2.646705 2.690971 1.803658 0.000000 4.736313 5.140460 2.411060 3.229547 3.358734 4.193977 3.722006 1.094219 2.267742 5.283593 6.446450 2.916258 4.025991 3.512156 4.936941 3.197202 4.711327 0.000000 5.162487 4.675702 3.230143 2.412493 4.219535 3.338301 3.745583 2.267633 1.093994 5.949895 5.812842 3.996853 2.942535 4.983961 3.462503 3.243484 4.739445 2.877003 0.000000 2.107616 3.419877 3.319946 4.326868 2.774893 4.323497 4.165405 4.760251 5.408644 1.105723 4.261454 2.881627 4.538734 2.729065 5.344853 4.998372 4.446554 5.320733 6.491560 0.000000 2.110827 2.738875 4.023076 4.403161 3.472007 4.099261 4.433970 5.558129 5.800399 1.103824 3.214699 3.730131 4.336148 3.855076 4.900848 5.454285 4.568497 6.357086 6.795779 1.787042 0.000000 2.186477 2.724908 2.760447 3.278416 2.923271 3.620096 4.096648 4.239785 4.543450 1.110951 3.880663 2.175341 3.109473 3.460999 4.553093 4.917697 4.649685 5.032718 5.560436 1.809224 1.788874 0.000000 3.408915 2.113381 4.931873 4.050654 4.339240 2.806175 3.775221 5.947621 5.352627 4.242222 1.105392 5.441443 4.047419 5.228525 2.523658 4.669441 3.599986 6.968243 5.869696 5.220790 4.042368 4.560524 0.000000 2.665741 2.115147 4.884065 4.544560 4.014614 3.443296 3.996423 6.193999 5.972668 3.172913 1.102943 5.158746 4.580421 4.667981 3.699137 5.069498 3.703125 7.138110 6.730897 4.025047 2.674178 3.792206 1.789455 0.000000 2.742003 2.190541 4.642987 4.248182 3.539381 2.780500 2.918348 5.663093 5.397317 3.917175 1.112305 5.265489 4.650755 4.161111 2.859658 3.872344 2.302406 6.533703 6.043858 4.624690 3.859806 4.596318 1.811075 1.791759 0.000000 C9H14N2 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 0 136.1097 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3/rA:25NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5s6;s3;s4s8;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0586225 1.0390017 0.8725509 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= 4465 NPrTT= 22428 LenC2= 4367 LenP2D= 15817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.33D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.931137513636 -459.989821379164 -0.058683865528 -460.100262650509 -0.110441271345 -460.100576513491 -0.000313862982 -460.102369909707 -0.001793396216 -460.102397493212 -0.000027583505 -460.102411629682 -0.000014136471 -460.102413074632 -0.000001444950 -460.102488473673 -0.000075399041 -460.102488622426 -0.000000148753 -460.102488615907 0.000000006519 -460.102488672146 -0.000000056239 -460.102488673793 -0.000000001646 -460.102488673863 -0.000000000070 -460.102488673899 -0.000000000037 -460.102488673896 0.000000000003 -460.102488674 16 4.577567711485e+02 -2.381643780294e+03 8.076854349609e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348505. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 1.34D+02 5.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 3.76D+01 2.02D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.38D-01 5.44D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 3.33D-05 8.00D-04. 37 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 3.36D-09 6.35D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.10D-13 4.03D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 1.50D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.419 -0.593 102.840 2.550 4.908 84.242 181.698 -1.525 190.940 6.430 24.031 152.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT914.400S 2017-07-19T04:36:29.000+02:00 -14.00496 -14.00298 -9.92699 -9.92623 -9.90212 -9.90189 -9.90113 -9.90098 -9.90075 -9.89979 -9.88757 -0.89009 -0.78891 -0.74810 -0.69985 -0.63259 -0.59795 -0.59247 -0.55712 -0.51374 -0.49100 -0.45323 -0.44887 -0.44009 -0.43705 -0.39120 -0.37231 -0.36682 -0.35590 -0.34838 -0.33289 -0.32317 -0.31534 -0.31191 -0.29863 -0.29445 -0.27015 -0.26321 -0.22449 -0.19418 -0.13973 -0.02850 0.06996 0.07794 0.08740 0.10018 0.10410 0.10808 0.12009 0.12560 0.13147 0.13479 0.14179 0.14971 0.16277 0.16464 0.17415 0.17964 0.18709 0.18895 0.19495 0.20261 0.21263 0.22269 0.23030 0.23179 0.24931 0.27173 0.27832 0.28344 0.28970 0.30201 0.30688 0.32032 0.32951 0.34633 0.36051 0.36904 0.38158 0.38861 0.40064 0.41424 0.42824 0.43395 0.44408 0.45749 0.45770 0.48200 0.49156 0.49903 0.51224 0.53032 0.54452 0.59796 0.62471 0.65330 0.67472 0.69012 0.73617 0.80466 0.82731 0.87747 0.88523 0.90452 0.92185 0.94216 0.96960 1.00067 1.03729 1.07215 1.07699 1.09315 1.09845 1.11130 1.12023 1.13778 1.15518 1.18860 1.20834 1.22710 1.27212 1.28515 1.31549 1.36609 1.47846 1.53953 1.62763 22.43043 22.53083 22.54356 22.58941 22.60229 22.64109 22.65984 22.66636 22.73376 31.53016 31.54903 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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.064256 -0.073010 -0.185268 -0.205153 -0.232902 -0.196621 -0.531002 -0.288143 -0.281880 -0.621389 -0.609542 0.241965 0.258836 0.263065 0.249616 0.241120 0.245581 0.245014 0.244905 0.217565 0.226163 0.209118 0.214386 0.229725 0.202106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.064256 -0.073010 0.056697 0.053683 0.030163 0.052995 -0.044301 -0.043129 -0.036975 0.031458 0.036675 0.00000 1.88021046e-01 -9.59775136e-02 1.86546680e-01 1.18419192e+02 -5.92976986e-01 1.02839500e+02 2.55033968e+00 4.90810289e+00 8.42419922e+01 -13.8097 -8.6696 0.0004 0.0009 0.0010 12.7797 119.6905 193.3916 206.2262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 119.6609 193.3873 206.2229 217.1924 239.5849 268.6897 313.3366 342.5484 387.6455 422.6153 485.8780 514.2051 580.6104 648.1193 708.8981 726.3567 778.1941 833.3748 840.3479 855.9175 875.6017 881.4350 922.9767 930.5752 959.9568 988.2631 1003.1233 1005.4258 1023.4410 1053.7032 1075.3699 1083.6902 1106.2841 1115.4728 1121.6369 1145.7070 1161.4537 1177.1041 1185.6569 1200.1044 1212.8293 1237.3976 1253.1112 1268.4962 1273.2510 1281.9776 1293.9358 1412.4524 1422.0064 1450.0337 1454.2147 1464.6042 1479.1038 1490.9630 1551.1970 2926.3054 2934.0900 3036.5913 3041.3514 3053.8157 3055.0619 3069.5846 3072.2337 3078.2757 3084.6034 3090.3690 3126.7763 3135.8596 3176.0880 3.0017 1.9490 1.3007 1.6066 1.5741 2.2724 2.8760 2.8464 3.1587 4.3772 1.9707 3.6108 3.4564 4.3878 2.1014 4.2069 2.4740 2.7251 2.3744 2.7353 2.3830 2.5251 1.9877 2.1016 2.0335 2.2125 1.5703 1.5167 1.3036 2.0770 1.8167 2.2218 1.4683 1.4090 1.3848 1.8174 2.1214 1.6640 1.7057 2.4993 1.8184 1.3191 1.5061 1.4346 1.7355 1.8209 1.6969 1.1538 1.1543 1.0531 1.0557 1.0832 1.0557 1.0490 5.5037 1.0445 1.0427 1.0881 1.0862 1.0676 1.0796 1.0862 1.0880 1.1000 1.0936 1.0991 1.1056 1.0859 1.1171 0.0253 0.0429 0.0326 0.0447 0.0532 0.0967 0.1664 0.1968 0.2797 0.4606 0.2741 0.5625 0.6865 1.0860 0.6222 1.3077 0.8827 1.1151 0.9879 1.1806 1.0764 1.1559 0.9977 1.0723 1.1041 1.2731 0.9310 0.9033 0.8045 1.3587 1.2378 1.5373 1.0588 1.0329 1.0264 1.4055 1.6861 1.3584 1.4128 2.1209 1.5760 1.1900 1.3935 1.3601 1.6577 1.7632 1.6739 1.3562 1.3753 1.3046 1.3154 1.3690 1.3608 1.3739 7.8026 5.2699 5.2886 5.9114 5.9196 5.8663 5.9369 6.0299 6.0505 6.1413 6.1307 6.1848 6.3685 6.2915 6.6397 1.4566 1.3196 0.4041 1.4832 0.2674 0.2209 4.3324 2.2071 3.8088 5.3714 0.8122 9.7308 2.6979 3.0806 63.7904 1.3805 48.1841 11.4417 5.4829 3.3834 8.3245 5.0207 3.6162 2.9302 3.5011 3.9119 5.7893 3.6788 22.9211 3.5325 7.1046 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