Gaussian 09 GINC-KIMIK2033 CBGUSER 000078555 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,3,9,2,1/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2s7;s8;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6885.inp" -scrdir="/scratch/" chk=000078555.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078555 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 3 4 9 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 1.222 1.4438 1.4468 1.3929 1.5156 1.0925 1.0948 1.5255 1.0956 1.0957 1.5239 1.0973 1.0935 1.5324 1.0968 1.0962 1.5107 1.0927 1.0944 1.5308 1.0965 1.096 1.5301 1.0971 1.0972 1.5208 1.0965 1.0965 1.0945 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 2 8 8 8 11 11 25 10 10 10 12 12 27 11 11 11 29 29 30 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 9 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 2 7 7 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 121.5868 112.6798 125.4396 103.1131 111.6852 108.3377 111.7402 111.8548 109.9141 112.6004 107.8423 108.8934 110.2351 109.6387 107.4808 103.8972 109.7276 112.9149 109.3341 112.9956 107.8992 112.5334 108.7204 109.9982 109.3485 109.5078 106.5488 103.3482 111.8667 111.4657 111.0543 108.7474 110.1508 111.1459 109.7063 110.3345 109.7374 108.5968 107.2318 128.271 124.7017 106.9792 113.3528 109.3852 109.1126 109.1161 108.9028 106.7592 113.5572 109.3019 109.3345 108.9731 108.6355 106.818 110.8909 110.8546 110.3467 108.2967 108.1737 108.1815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 1 7 1 7 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 29 30 31 29 30 31 29 30 31 165.9884 45.8617 -75.334 -19.9162 -140.043 98.7614 -69.5752 52.2655 168.6055 117.1152 -121.0441 -4.7042 -176.6346 0.9083 -2.8094 174.7336 30.2253 -86.5857 153.012 150.3143 33.5032 -86.8991 -85.9734 157.2155 36.8132 -58.9768 179.7356 63.4165 -179.4518 59.2607 -57.0584 62.4191 -58.8684 -175.1875 -29.8165 -149.3595 86.8145 87.2692 -32.2738 -156.0999 -152.55 87.907 -35.919 177.5557 -60.9002 57.0251 -61.5158 60.0283 177.9536 54.8862 176.4303 -65.6444 -163.9415 18.4048 -43.8413 138.505 77.5225 -100.1312 -178.7674 59.2229 -57.2288 59.7066 -62.3031 -178.7548 -57.2163 -179.226 64.3223 177.0569 -61.0384 55.5625 -60.7835 61.1212 177.7221 55.4007 177.3054 -66.0936 -60.264 60.0667 179.8945 177.6487 -62.0207 57.8072 61.6199 -178.0494 -58.2216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5681 LenP2D= 19116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.26D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00320 0.00361 0.00364 0.00415 0.00492 0.01015 0.01072 0.01302 0.02285 0.03333 0.03454 0.03471 0.03523 0.03561 0.04181 0.04213 0.04723 0.04814 0.04843 0.04877 0.05021 0.05260 0.05455 0.05542 0.05614 0.05879 0.06209 0.07023 0.07519 0.08361 0.08433 0.08443 0.08460 0.08520 0.08655 0.09770 0.10162 0.11125 0.12259 0.12274 0.12281 0.12440 0.13174 0.15998 0.16026 0.16075 0.21297 0.21772 0.21910 0.21941 0.22243 0.23134 0.23311 0.24261 0.25515 0.28768 0.29125 0.29279 0.29389 0.29500 0.30148 0.31239 0.31671 0.33934 0.34001 0.34020 0.34052 0.34067 0.34077 0.34092 0.34112 0.34142 0.34189 0.34250 0.34275 0.34292 0.34299 0.34316 0.34413 0.34481 0.34525 0.35294 0.38165 0.39169 0.44817 0.82721 RFO step: Lambda=-2.05523306D-07. 1 2 3 0.00117380 0.00000116 0.00000000 0.00000094 0.00000064 0.00000064 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 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 2.39045 2.78838 2.77638 2.63215 2.94242 2.08846 2.09951 2.92506 2.09767 2.09024 2.92880 2.08663 2.08317 2.91756 2.09605 2.09741 2.90702 2.08199 2.09125 2.91934 2.09558 2.09543 2.92173 2.09855 2.09923 2.91744 2.09551 2.09613 2.09129 2.09100 2.08928 2.14659 1.98315 2.14445 1.80474 1.94010 1.92826 1.95911 1.95124 1.88088 1.98495 1.90425 1.84969 1.91681 1.91971 1.88502 1.81884 1.91275 1.95196 1.91871 1.97646 1.88448 1.97920 1.87767 1.92095 1.91358 1.91550 1.85229 1.82567 1.98854 1.96138 1.92353 1.88943 1.87342 1.97405 1.90499 1.90802 1.91270 1.91057 1.84933 2.18771 2.21786 1.87734 1.97430 1.90996 1.91219 1.90491 1.90515 1.85341 1.97271 1.90405 1.90485 1.91308 1.91247 1.85281 1.93773 1.93711 1.94643 1.87773 1.88110 1.88092 2.97606 0.87054 -1.21676 -0.30565 -2.41117 1.78472 -1.25137 0.89502 2.92078 2.04315 -2.09364 -0.06788 -3.07642 0.04139 -0.07475 3.04307 0.43330 -1.61939 2.57460 2.52585 0.47317 -1.61603 -1.64123 2.58926 0.50007 -1.07385 3.09016 1.07934 3.06984 0.95066 -1.06016 0.99751 -1.12167 -3.13249 -0.41529 -2.51690 1.63054 1.63328 -0.46833 -2.60408 -2.54046 1.64112 -0.49463 -3.10455 -0.97043 1.04504 -1.00563 1.12849 -3.13922 1.02246 -3.12660 -1.11113 -2.92226 0.24364 -0.77786 2.38804 1.26626 -1.85103 -3.12846 1.02683 -0.99864 1.02491 -1.10298 -3.12846 -0.99630 -3.12419 1.13352 -3.13174 -0.99872 1.01863 -1.00102 1.13200 -3.13383 1.01769 -3.13248 -1.11512 -1.04065 1.04698 -3.13875 3.11458 -1.08098 1.01648 1.08789 -3.10766 -1.01021 -0.00013 0.00001 -0.00009 0.00005 0.00003 0.00002 0.00002 -0.00002 0.00005 0.00002 0.00001 0.00002 0.00001 0.00003 0.00005 0.00000 0.00015 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00007 0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00007 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00002 -0.00014 0.00005 0.00000 0.00003 0.00001 0.00012 0.00006 0.00003 0.00018 0.00006 0.00003 0.00008 -0.00002 0.00000 0.00021 0.00003 -0.00008 0.00020 -0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00008 0.00002 0.00002 0.00001 -0.00001 0.00006 -0.00032 0.00019 0.00015 0.00012 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0.00017 0.00025 0.00024 -0.00007 0.00001 0.00000 -0.00061 -0.00070 -0.00066 -0.00068 -0.00077 -0.00073 -0.00065 -0.00075 -0.00070 0.00005 0.00009 0.00006 0.00009 0.00012 0.00009 0.00012 0.00016 0.00013 0.00003 -0.00005 -0.00010 0.00007 0.00015 0.00004 0.00003 -0.00018 0.00009 0.00002 -0.00009 -0.00004 0.00000 0.00007 0.00014 -0.00003 0.00032 0.00003 0.00002 -0.00008 0.00003 0.00001 -0.00004 0.00006 0.00000 0.00008 0.00003 -0.00001 0.00002 0.00005 -0.00003 -0.00013 0.00012 0.00006 0.00009 -0.00021 -0.00002 0.00017 0.00010 -0.00013 0.00019 0.00047 -0.00002 -0.00025 -0.00043 0.00005 0.00017 0.00012 -0.00012 0.00004 -0.00028 0.00008 0.00001 -0.00016 -0.00014 0.00024 -0.00002 0.00008 0.00005 0.00013 0.00001 -0.00006 -0.00008 -0.00005 -0.00017 0.00015 0.00007 -0.00002 0.00000 -0.00003 -0.00006 0.00010 -0.00004 0.00001 -0.00017 -0.00010 0.00015 0.00008 0.00003 -0.00015 0.00001 0.00011 0.00002 0.00003 -0.00001 0.00003 -0.00012 0.00003 0.00002 0.00002 0.00003 0.00032 0.00018 0.00049 0.00062 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-0.00079 -0.00079 -0.00069 -0.00100 -0.00099 -0.00089 -0.00078 -0.00094 -0.00084 -0.00095 -0.00111 -0.00101 -0.00077 -0.00093 -0.00083 -0.00025 -0.00025 -0.00031 -0.00014 -0.00015 -0.00020 -0.00013 -0.00013 -0.00018 2.39016 2.78830 2.77613 2.63227 2.94257 2.08852 2.09955 2.92500 2.09782 2.09029 2.92890 2.08665 2.08321 2.91771 2.09618 2.09739 2.90755 2.08205 2.09118 2.91945 2.09560 2.09539 2.92168 2.09860 2.09925 2.91760 2.09555 2.09615 2.09132 2.09103 2.08931 2.14614 1.98346 2.14465 1.80495 1.93987 1.92827 1.95911 1.95137 1.88076 1.98539 1.90452 1.84988 1.91652 1.91925 1.88486 1.81915 1.91296 1.95185 1.91873 1.97616 1.88437 1.97935 1.87735 1.92106 1.91354 1.91546 1.85243 1.82585 1.98839 1.96156 1.92325 1.88937 1.87355 1.97371 1.90501 1.90820 1.91265 1.91063 1.84950 2.18764 2.21805 1.87723 1.97436 1.90974 1.91209 1.90499 1.90526 1.85347 1.97263 1.90406 1.90498 1.91299 1.91248 1.85283 1.93777 1.93702 1.94642 1.87776 1.88113 1.88093 2.97680 0.87126 -1.21575 -0.30445 -2.40999 1.78618 -1.25230 0.89423 2.92004 2.04173 -2.09493 -0.06912 -3.07697 0.04119 -0.07491 3.04326 0.43165 -1.62133 2.57272 2.52406 0.47108 -1.61805 -1.64308 2.58712 0.49799 -1.07233 3.09186 1.08099 3.07091 0.95192 -1.05895 0.99923 -1.11976 -3.13063 -0.41372 -2.51501 1.63222 1.63528 -0.46601 -2.60196 -2.53879 1.64311 -0.49284 -3.10555 -0.97170 1.04407 -1.00697 1.12688 -3.14054 1.02124 -3.12810 -1.11233 -2.92279 0.24275 -0.77863 2.38691 1.26545 -1.85219 -3.12950 1.02580 -0.99957 1.02412 -1.10377 -3.12914 -0.99729 -3.12518 1.13264 -3.13252 -0.99966 1.01779 -1.00197 1.13088 -3.13485 1.01692 -3.13341 -1.11595 -1.04090 1.04672 -3.13906 3.11444 -1.08112 1.01628 1.08777 -3.10779 -1.01039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000024 0.004297 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.750446e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 3 4 9 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 1.265 1.4755 1.4692 1.3929 1.5571 1.1052 1.111 1.5479 1.11 1.1061 1.5499 1.1042 1.1024 1.5439 1.1092 1.1099 1.5383 1.1017 1.1066 1.5448 1.1089 1.1089 1.5461 1.1105 1.1109 1.5438 1.1089 1.1092 1.1067 1.1065 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 2 8 8 8 11 11 25 10 10 10 12 12 27 11 11 11 29 29 30 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 9 9 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 2 7 7 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 122.9907 113.6262 122.8679 103.404 111.1593 110.4811 112.2485 111.7981 107.7665 113.7295 109.1053 105.9797 109.8254 109.9911 108.0034 104.2117 109.5922 111.839 109.9339 113.2429 107.9726 113.3998 107.5825 110.0622 109.6403 109.7502 106.1286 104.6034 113.935 112.3788 110.2103 108.2562 107.3389 113.1047 109.1478 109.3218 109.5899 109.4675 105.9589 125.3467 127.0739 107.5636 113.1192 109.4325 109.5605 109.1431 109.1569 106.1926 113.028 109.094 109.1398 109.6111 109.5763 106.1584 111.0235 110.9882 111.522 107.586 107.7792 107.7689 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 1 7 1 7 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 29 30 31 29 30 31 29 30 170.5156 49.8782 -69.7155 -17.5123 -138.1497 102.2567 -71.6983 51.2811 167.3485 117.0638 -119.9568 -3.8893 -176.266 2.3714 -4.2826 174.3548 24.8262 -92.784 147.5139 144.7207 27.1105 -92.5916 -94.0358 148.3539 28.6518 -61.527 177.0529 61.8415 175.8887 54.4687 -60.7427 57.1532 -64.2669 -179.4782 -23.7942 -144.2075 93.4231 93.5802 -26.8331 -149.2025 -145.5574 94.0293 -28.3401 -177.8779 -55.6013 59.8765 -57.6186 64.658 -179.8641 58.5825 -179.1409 -63.663 -167.4332 13.9598 -44.5681 136.8249 72.5511 -106.0559 -179.2477 58.8331 -57.2181 58.723 -63.1962 -179.2474 -57.0836 -179.0028 64.946 -179.4355 -57.2227 58.3633 -57.3542 64.8586 -179.5554 58.3092 -179.478 -63.8919 -59.6247 59.9874 -179.8372 178.4524 -61.9354 58.2399 62.3318 -178.0561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,3,9,2,1/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2s7;s8;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354085 0.000000 3.545598 1.443780 0.000000 2.997136 1.446776 2.523067 0.000000 3.551779 2.318308 1.515632 3.702328 0.000000 4.049273 2.473212 3.172891 1.525528 4.307709 0.000000 2.424358 2.334837 2.393501 3.743489 1.523890 4.673171 0.000000 3.930785 2.993518 3.784750 2.543088 4.464190 1.532420 4.700133 0.000000 1.221962 1.392874 2.361230 2.523933 2.380677 3.577394 1.510749 3.649554 0.000000 5.423979 4.390207 4.910395 3.894701 5.553904 2.526691 6.012777 1.530804 5.111934 0.000000 5.954844 5.369321 5.912228 5.099225 6.232604 3.907375 6.575033 2.557655 5.788649 1.530124 0.000000 7.468039 6.737373 7.128247 6.414078 7.462023 5.077818 7.955920 3.919885 7.248566 2.552299 1.520816 0.000000 4.347272 2.108004 1.092487 2.755780 2.171932 2.865721 3.324676 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0.51748 0.27310 0.51823 0.27716 0.51904 0.28983 0.51918 0.29831 0.51909 0.27731 0.51942 0.28379 0.51580 0.27505 0.51562 0.27300 0.51582 0.26556 -0.3990 0.1322 -4.0551 4.0769 -74.6887 -71.0817 -82.4755 2.5414 -9.4520 0.1803 1.3932 5.0003 -6.3936 2.5414 -9.4520 0.1803 53.7639 -6.0825 -13.0001 14.3223 2.3916 -11.0391 -5.6653 -0.1504 5.3655 2.2794 -3283.5136 -594.1059 -525.0411 43.8139 -46.5596 14.0896 0.9985 -31.1225 -4.4128 -633.8049 -657.8219 -180.3073 3.9377 3.7907 4.4165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,3,9,2,1/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2s7;s8;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361969 0.000000 3.612865 1.475548 0.000000 2.930230 1.469197 2.587780 0.000000 3.669864 2.380522 1.557062 3.800754 0.000000 3.999873 2.526809 3.289731 1.547874 4.490023 0.000000 2.512528 2.366375 2.451819 3.784417 1.549857 4.762857 0.000000 3.918062 3.094268 3.961608 2.584128 4.735409 1.543904 4.844662 0.000000 1.264970 1.392875 2.400979 2.513926 2.443509 3.605035 1.538327 3.730397 0.000000 5.425455 4.535671 5.169543 3.964312 5.929028 2.577222 6.225493 1.544846 5.231340 0.000000 5.953721 5.511834 6.177864 5.163293 6.629560 3.960044 6.790584 2.579279 5.908233 1.546111 0.000000 7.493940 6.930636 7.475743 6.505330 7.962425 5.154306 8.251828 3.958963 7.417135 2.577086 1.543843 0.000000 4.396721 2.139132 1.105164 2.845452 2.224615 3.009777 3.370972 3.688146 3.250868 4.636784 5.709684 6.870082 0.000000 4.167849 2.135137 1.111015 2.968310 2.223412 3.871043 3.010424 4.816128 3.023937 6.021525 7.144392 8.413817 1.790272 0.000000 3.700039 2.111471 2.820676 1.110039 4.223425 2.189422 4.334365 3.533933 3.224034 4.760839 6.085228 7.336284 3.079871 2.778644 0.000000 2.433130 2.068036 3.445626 1.106106 4.422758 2.188616 4.018780 2.817419 2.532996 4.249731 5.282268 6.680047 3.857100 3.815857 1.792940 0.000000 4.100005 2.904743 2.190146 4.225810 1.104198 4.573257 2.188202 4.526931 2.973537 5.533654 6.059230 7.319717 2.395151 3.073837 4.811824 4.863080 0.000000 4.574081 3.304163 2.217363 4.679564 1.102368 5.418308 2.228392 5.781474 3.370292 6.926777 7.651968 8.935776 2.806957 2.433426 4.917004 5.341858 1.784839 0.000000 4.704732 3.448047 4.249794 2.159506 5.538195 1.109184 5.750158 2.182912 4.489243 2.808134 4.255665 5.275527 3.966366 4.664265 2.455617 2.521228 5.673266 6.431982 0.000000 4.728090 2.814622 3.049137 2.192369 4.327279 1.109904 4.955088 2.184865 4.072019 2.817683 4.255012 5.283992 2.432808 3.587780 2.535087 3.107387 4.337204 5.138175 1.773740 0.000000 2.791299 3.210462 3.379097 4.567580 2.236378 5.387029 1.101742 5.164676 2.179749 6.464879 6.782771 8.236036 4.149420 4.057006 5.258696 4.681952 2.420452 2.845575 6.399031 5.628554 0.000000 2.914905 2.992385 3.008095 4.316981 2.220969 5.506072 1.106639 5.761727 2.158169 7.196558 7.825889 9.302054 4.049789 3.192022 4.660843 4.472041 3.075868 2.457321 6.414505 5.714125 1.779102 0.000000 3.533835 3.396477 4.549396 2.792190 5.226564 2.176355 5.004976 1.108933 3.716542 2.182901 2.817815 4.252812 4.500063 5.362188 3.789812 2.569782 5.107402 6.309190 2.540153 3.096410 5.241168 5.853971 0.000000 3.581841 2.767482 3.468444 2.828287 3.936272 2.178551 4.084897 1.108854 3.218647 2.181262 2.803044 4.248071 3.240431 4.470625 3.850764 3.157680 3.579109 4.998379 3.096344 2.537991 4.284063 5.094867 1.770725 0.000000 5.960664 5.112586 5.838339 4.247192 6.765138 2.815171 7.012684 2.182039 5.876889 1.110507 2.179398 2.798638 5.321256 6.572045 4.898878 4.431209 6.479226 7.754712 2.589562 3.154872 7.329746 7.916729 2.535310 3.097596 0.000000 5.994739 4.713500 5.032720 4.263062 5.822946 2.804674 6.390241 2.183961 5.577104 1.110866 2.179843 2.806501 4.295763 5.855371 4.933652 4.793192 5.356713 6.726516 3.122662 2.588065 6.684752 7.373560 3.100284 2.547367 1.776312 0.000000 5.696573 5.678426 6.561614 5.266517 6.976283 4.244354 6.892220 2.798578 5.887808 2.177562 1.108894 2.182266 6.257103 7.516680 6.235945 5.150477 6.489833 8.046049 4.451962 4.785206 6.824917 7.881602 2.580786 3.109722 2.535975 3.092993 0.000000 5.746345 5.333692 5.867323 5.288224 6.080168 4.243380 6.272612 2.808376 5.602662 2.178404 1.109227 2.182064 5.421085 6.908933 6.270838 5.474471 5.382970 7.073063 4.784849 4.436698 6.142917 7.350346 3.146578 2.575265 3.093267 2.530620 1.773313 0.000000 7.947152 7.086360 7.420739 6.731160 7.918457 5.312434 8.409509 4.285633 7.698998 2.843532 2.198640 1.106662 6.684460 8.336039 7.490751 7.075111 7.218921 8.816182 5.489396 5.207900 8.438443 9.473182 4.820036 4.481285 3.157425 2.619905 3.108964 2.550383 0.000000 7.911102 7.352829 7.986815 6.716496 8.631396 5.316406 8.884802 4.281025 7.911000 2.845752 2.198077 1.106509 7.385797 8.852200 7.464497 6.827676 8.084314 9.620832 5.203696 5.513589 8.950150 9.894387 4.469709 4.811450 2.614144 3.173672 2.547545 3.108415 1.785781 0.000000 8.020779 7.681616 8.248143 7.359432 8.578677 6.093424 8.786218 4.777447 8.018663 3.540290 2.204125 1.105600 7.691463 9.236407 8.253039 7.460041 7.865570 9.554143 6.267352 6.270083 8.640992 9.853060 4.942729 4.931958 3.816762 3.821169 2.531385 2.528751 1.787249 1.787008 0.000000 1.5140408 0.3641669 0.3603903 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5645 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.61D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.398966051695 -521.414504362725 -0.015538311030 -521.629780868760 -0.215276506035 -521.486435407238 0.143345461523 -521.721647366656 -0.235211959419 -521.743678423390 -0.022031056733 -521.744002801279 -0.000324377889 -521.744059051560 -0.000056250282 -521.744067580517 -0.000008528957 -521.744093172429 -0.000025591912 -521.744093333235 -0.000000160806 -521.744093331780 0.000000001455 -521.744093351356 -0.000000019576 -521.744093358510 -0.000000007154 -521.744093358564 -0.000000000054 -521.744093358585 -0.000000000021 -521.744093358599 -0.000000000014 -521.744093359 17 5.198491198100e+02 -2.675406580614e+03 9.031118605776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56962686e-01 5.20180749e-02 -1.59541861e+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 30 31 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009365234 -0.020282976 0.057218294 -0.003734017 0.000512475 0.018138389 -0.000739735 -0.004066084 -0.009548059 0.001391850 -0.004703815 0.001661849 0.005175630 0.015758650 -0.007097960 -0.002049603 0.002503321 0.003535478 0.000040777 0.010347729 -0.005532172 -0.004909020 -0.002761456 -0.005299326 0.004682916 0.007880232 -0.039798803 -0.000786994 0.002281158 0.003441296 0.002562665 -0.000679359 0.000913187 -0.002848257 0.000673590 0.000129425 -0.004458696 -0.002239433 -0.006650324 0.006610196 -0.004143359 -0.010481410 0.002860422 -0.009172169 -0.004588256 0.002278692 0.000721079 0.006896810 -0.004014752 0.003286346 -0.000852540 0.003169534 0.002054860 -0.005159627 -0.002916686 -0.006792915 0.000087643 -0.001036838 0.001423159 -0.008203623 0.003424666 0.002528340 0.006128419 0.007817777 0.000074903 0.002539016 0.000976279 -0.001085215 0.007445154 0.005328673 0.005528513 0.000686039 -0.004456904 -0.007153887 -0.000477045 -0.000166876 0.001298176 -0.008595311 0.001124971 -0.001367343 0.007926858 0.005566902 0.006299459 0.001053621 -0.001028422 0.001984870 -0.007455924 -0.005212105 -0.005642423 -0.000577108 -0.005287812 0.004933572 0.002516011 0.057218294 0.009159782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.754448905960 -521.754499399638 -0.000050493678 -521.754498482223 0.000000917415 -521.754590411126 -0.000091928903 -521.754590258717 0.000000152409 -521.754590539066 -0.000000280349 -521.754590625041 -0.000000085975 -521.754590636599 -0.000000011558 -521.754590636941 -0.000000000342 -521.754590636997 -0.000000000056 -521.754590636995 0.000000000002 -521.754590637 11 5.190083897941e+02 -2.647763933663e+03 8.898748646281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.720125 -14.022670 -9.985062 -9.940543 -9.927141 -9.911462 -9.904247 -9.894904 -9.885089 -9.884543 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0.13324 0.81255 0.16953 -0.11851 0.14038 0.85246 -0.13298 -0.03811 0.48324 -0.09903 0.11019 -0.45976 -0.41958 0.46128 0.61035 -0.70240 0.28615 0.24568 -0.57003 0.25295 -0.16882 0.01921 -0.19784 -0.38679 -0.02440 0.06212 1.99349 -0.10890 -0.22633 0.50159 0.17227 -0.04643 0.98509 1.25333 -0.56063 0.08877 0.16125 0.01837 0.20305 0.02753 0.03657 0.07780 0.11147 -0.02041 -0.07313 0.02467 0.03443 0.02783 -0.05125 -0.08363 -0.00298 0.06597 -0.00322 0.00215 0.01108 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13251 0.85920 0.97211 0.85394 1.13760 1.19342 1.04980 0.40826 0.41596 0.24406 1.15922 0.83108 0.82490 0.67632 1.09337 1.03310 0.94823 0.31745 0.20546 0.05317 1.17433 0.81430 0.73401 0.62344 0.92428 0.88323 0.82224 0.18271 0.11575 0.08619 1.17430 0.81423 0.72980 0.64962 0.85506 0.81142 0.97225 0.08626 0.09860 0.19892 1.17428 0.81428 0.72452 0.62784 0.91814 0.87372 0.87039 0.21834 0.11972 0.10240 1.17431 0.81421 0.72484 0.61887 0.85673 0.89986 0.89680 0.05885 0.16367 0.17288 1.17425 0.81422 0.72502 0.64674 0.91250 0.90512 0.86548 0.19745 0.19840 0.07636 1.17429 0.81425 0.72416 0.61517 0.86591 0.89363 0.89837 0.05260 0.14418 0.15778 1.17459 0.81417 0.79205 0.23629 0.78699 0.83165 0.85300 0.14858 0.12368 0.04912 1.17432 0.81423 0.72447 0.61459 0.86660 0.89050 0.89231 0.06778 0.13943 0.15888 1.17431 0.81429 0.72461 0.60691 0.86066 0.89067 0.89816 0.05869 0.15600 0.17181 1.17426 0.81436 0.72504 0.68409 0.87232 0.91600 0.91040 0.14675 0.23121 0.22056 0.51654 0.25669 0.51426 0.26463 0.51422 0.27546 0.50665 0.24321 0.51453 0.25489 0.51387 0.25856 0.51223 0.28411 0.51467 0.29232 0.51013 0.23952 0.50858 0.25154 0.51229 0.28538 0.51296 0.28969 0.51335 0.30222 0.51353 0.30594 0.51385 0.28672 0.51405 0.29190 0.51103 0.28143 0.51093 0.27943 0.51130 0.27250 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.266844 -0.142295 -0.360464 -0.390449 -0.443624 -0.381026 -0.515531 -0.340343 0.189891 -0.343111 -0.356091 -0.695003 0.226769 0.221107 0.210317 0.250139 0.230583 0.227571 0.203656 0.193011 0.250352 0.239878 0.202328 0.197351 0.184429 0.180535 0.199430 0.194053 0.207538 0.209636 0.216206 0.00000 9.23247116e-03 9.95007659e-02 -1.66816985e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0235 0.2529 -4.2401 4.2477 -72.8936 -71.3395 -82.4175 2.8714 -9.1468 0.3766 2.6566 4.2107 -6.8673 2.8714 -9.1468 0.3766 60.7110 -6.4450 -13.5989 15.1901 4.4614 -10.2711 -3.3819 0.1658 5.0987 2.9563 -3512.0938 -569.0883 -545.2927 27.4940 -7.7139 -2.1310 -3.3276 -3.0129 -8.4206 -671.1818 -694.7987 -180.0591 2.6392 13.2650 -0.6832 0 -521.7545906 2.739E-9 4.885E-5 1.9751156,3.1305554,-5.105671,2.1347811,-6.8003872,0.2799984 C01 [X(C10H19N1O1)] 0.0092325 0.0995008 -1.6681699 @ -0.000025963 0.000020695 -0.000134197 -0.000040517 -0.000071105 0.000035976 0.000004436 -0.000004670 -0.000003365 0.000071574 0.000169007 -0.000077128 -0.000017350 -0.000001750 0.000006468 0.000011299 0.000000956 -0.000014049 0.000091115 0.000144578 -0.000100133 0.000030452 0.000049794 0.000016221 -0.000028520 -0.000111341 0.000269096 -0.000059548 0.000020702 -0.000013306 0.000063787 -0.000012711 -0.000004050 -0.000032750 0.000004776 -0.000017937 -0.000026370 -0.000019305 -0.000002350 0.000004347 -0.000012569 -0.000025098 -0.000015985 -0.000048246 -0.000031491 -0.000019242 -0.000025106 0.000017504 -0.000003968 0.000021736 -0.000001589 0.000021885 -0.000003366 0.000010038 0.000006491 -0.000053876 0.000031279 -0.000007385 -0.000001028 -0.000002106 -0.000016719 0.000009839 0.000017992 -0.000005329 -0.000008132 0.000004194 -0.000009450 -0.000005451 0.000013194 0.000000417 -0.000003956 0.000000491 0.000012983 -0.000033026 0.000003327 0.000008398 -0.000001865 -0.000013313 -0.000009098 -0.000007317 0.000017365 -0.000000071 0.000006290 0.000005424 -0.000000954 -0.000000429 -0.000018045 0.000001114 -0.000025001 0.000001693 -0.000009076 0.000001876 0.000007897 150.11309999999997 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,3,9,2,1/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2s7;s8;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078555 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,3,9,2,1/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2s7;s8;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7410.inp" -scrdir="/scratch/" chk=000078555-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 000078555 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000328 0.000078 0.108219 0.030943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.1261005726 158 364 158 47 47 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,3,9,2,1/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2s7;s8;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361969 0.000000 3.612864 1.475548 0.000000 2.930229 1.469196 2.587780 0.000000 3.669864 2.380522 1.557062 3.800754 0.000000 3.999872 2.526808 3.289731 1.547873 4.490023 0.000000 2.512528 2.366375 2.451818 3.784417 1.549857 4.762857 0.000000 3.918062 3.094267 3.961608 2.584128 4.735409 1.543904 4.844662 0.000000 1.264969 1.392875 2.400979 2.513926 2.443510 3.605035 1.538327 3.730398 0.000000 5.425455 4.535671 5.169543 3.964312 5.929028 2.577222 6.225493 1.544846 5.231340 0.000000 5.953721 5.511833 6.177864 5.163293 6.629559 3.960045 6.790584 2.579279 5.908233 1.546112 0.000000 7.493940 6.930635 7.475742 6.505330 7.962425 5.154306 8.251828 3.958963 7.417135 2.577086 1.543844 0.000000 4.396720 2.139133 1.105165 2.845452 2.224614 3.009776 3.370972 3.688145 3.250869 4.636784 5.709683 6.870081 0.000000 4.167850 2.135138 1.111016 2.968311 2.223413 3.871043 3.010424 4.816129 3.023938 6.021526 7.144392 8.413817 1.790273 0.000000 3.700038 2.111471 2.820676 1.110039 4.223425 2.189421 4.334364 3.533932 3.224034 4.760839 6.085227 7.336283 3.079871 2.778645 0.000000 2.433130 2.068036 3.445627 1.106106 4.422758 2.188615 4.018780 2.817419 2.532997 4.249731 5.282268 6.680047 3.857101 3.815858 1.792939 0.000000 4.100005 2.904743 2.190146 4.225810 1.104197 4.573257 2.188201 4.526931 2.973537 5.533654 6.059230 7.319717 2.395151 3.073837 4.811824 4.863081 0.000000 4.574082 3.304163 2.217363 4.679564 1.102368 5.418309 2.228392 5.781474 3.370292 6.926777 7.651968 8.935777 2.806958 2.433426 4.917005 5.341859 1.784839 0.000000 4.704732 3.448048 4.249794 2.159506 5.538196 1.109184 5.750158 2.182911 4.489244 2.808134 4.255664 5.275527 3.966366 4.664266 2.455617 2.521229 5.673266 6.431982 0.000000 4.728090 2.814622 3.049137 2.192370 4.327279 1.109904 4.955088 2.184865 4.072020 2.817682 4.255012 5.283992 2.432808 3.587781 2.535087 3.107388 4.337204 5.138176 1.773740 0.000000 2.791300 3.210462 3.379097 4.567580 2.236379 5.387029 1.101742 5.164676 2.179749 6.464879 6.782771 8.236036 4.149420 4.057006 5.258696 4.681952 2.420452 2.845576 6.399032 5.628555 0.000000 2.914905 2.992385 3.008095 4.316980 2.220970 5.506072 1.106640 5.761727 2.158169 7.196558 7.825889 9.302053 4.049789 3.192021 4.660843 4.472041 3.075868 2.457321 6.414505 5.714126 1.779102 0.000000 3.533835 3.396476 4.549396 2.792189 5.226564 2.176355 5.004975 1.108933 3.716542 2.182901 2.817815 4.252812 4.500062 5.362188 3.789811 2.569782 5.107402 6.309190 2.540153 3.096410 5.241168 5.853971 0.000000 3.581841 2.767481 3.468444 2.828286 3.936272 2.178550 4.084897 1.108854 3.218648 2.181261 2.803044 4.248071 3.240431 4.470626 3.850763 3.157680 3.579109 4.998380 3.096344 2.537991 4.284064 5.094867 1.770725 0.000000 5.960664 5.112586 5.838339 4.247192 6.765138 2.815171 7.012684 2.182039 5.876889 1.110507 2.179398 2.798639 5.321255 6.572045 4.898877 4.431209 6.479226 7.754713 2.589561 3.154872 7.329746 7.916728 2.535310 3.097595 0.000000 5.994738 4.713499 5.032719 4.263062 5.822945 2.804674 6.390241 2.183961 5.577104 1.110865 2.179843 2.806501 4.295762 5.855371 4.933650 4.793191 5.356713 6.726516 3.122661 2.588064 6.684752 7.373560 3.100283 2.547366 1.776312 0.000000 5.696573 5.678426 6.561613 5.266517 6.976283 4.244354 6.892219 2.798578 5.887808 2.177562 1.108894 2.182266 6.257103 7.516680 6.235944 5.150477 6.489833 8.046049 4.451962 4.785206 6.824917 7.881601 2.580786 3.109722 2.535976 3.092992 0.000000 5.746344 5.333691 5.867322 5.288223 6.080168 4.243379 6.272612 2.808376 5.602662 2.178404 1.109226 2.182064 5.421085 6.908933 6.270837 5.474471 5.382970 7.073063 4.784848 4.436697 6.142916 7.350346 3.146578 2.575265 3.093267 2.530620 1.773313 0.000000 7.947152 7.086359 7.420739 6.731160 7.918456 5.312434 8.409508 4.285633 7.698998 2.843532 2.198640 1.106662 6.684459 8.336040 7.490750 7.075111 7.218921 8.816182 5.489395 5.207899 8.438444 9.473182 4.820035 4.481285 3.157425 2.619905 3.108964 2.550384 0.000000 7.911102 7.352829 7.986815 6.716496 8.631397 5.316406 8.884802 4.281026 7.911000 2.845752 2.198078 1.106510 7.385797 8.852201 7.464496 6.827676 8.084314 9.620833 5.203696 5.513589 8.950150 9.894387 4.469710 4.811450 2.614144 3.173673 2.547546 3.108415 1.785781 0.000000 8.020779 7.681615 8.248143 7.359431 8.578677 6.093425 8.786217 4.777447 8.018663 3.540291 2.204125 1.105600 7.691462 9.236407 8.253038 7.460042 7.865570 9.554144 6.267352 6.270083 8.640992 9.853060 4.942730 4.931958 3.816763 3.821169 2.531385 2.528751 1.787250 1.787009 0.000000 C10H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,10,8,6,5,7,4,3,9,2,1/CRV:10.3,12.1/rA:31O1NCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2s7;s8;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5140408 0.3641669 0.3603903 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= 6105 NPrTT= 30199 LenC2= 5645 LenP2D= 18904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.61D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.427755048801 -521.395073690826 0.032681357975 -521.625083283559 -0.230009592734 -521.533451453734 0.091631829825 -521.720445231584 -0.186993777850 -521.754241330910 -0.033796099326 -521.754442413636 -0.000201082726 -521.754600686247 -0.000158272612 -521.754602358077 -0.000001671830 -521.754605173156 -0.000002815079 -521.754605104348 0.000000068808 -521.754605257569 -0.000000153221 -521.754605299565 -0.000000041996 -521.754605312630 -0.000000013065 -521.754605313127 -0.000000000497 -521.754605313137 -0.000000000010 -521.754605313 16 5.190083477441e+02 -2.647763923293e+03 8.898748696627e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914418. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.37D+02 6.18D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 4.37D+01 1.43D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 1.53D-01 3.78D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 7.72D-05 1.01D-03. 38 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 2.34D-09 3.76D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 5.27D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.808 6.085 107.077 -0.297 -3.583 110.390 164.875 12.851 170.743 -1.431 -12.493 209.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.600S 2017-06-13T09:34:26.000+02:00 -18.72013 -14.02266 -9.98506 -9.94055 -9.92714 -9.91146 -9.90425 -9.89491 -9.88509 -9.88454 -9.88357 -9.87718 -0.93371 -0.85812 -0.73803 -0.71467 -0.68088 -0.64958 -0.63462 -0.58106 -0.55173 -0.52777 -0.50979 -0.47855 -0.44538 -0.43937 -0.41774 -0.40096 -0.39171 -0.37442 -0.37336 -0.37033 -0.35405 -0.34682 -0.33564 -0.32807 -0.32623 -0.31948 -0.31393 -0.29752 -0.28754 -0.28231 -0.27954 -0.27088 -0.26929 -0.19687 -0.19055 -0.00897 0.06993 0.07482 0.08071 0.09228 0.09876 0.10663 0.11654 0.12604 0.13229 0.13550 0.13712 0.14669 0.14769 0.15693 0.16136 0.16554 0.17875 0.18143 0.18210 0.18823 0.19187 0.19883 0.20397 0.21825 0.22529 0.23194 0.23354 0.23887 0.25054 0.25999 0.26971 0.27425 0.27930 0.28066 0.28459 0.29406 0.30983 0.31835 0.32424 0.33449 0.34937 0.35056 0.35794 0.36545 0.38347 0.39934 0.40272 0.41746 0.42627 0.43226 0.45754 0.46051 0.48456 0.49383 0.50302 0.51274 0.52298 0.54195 0.55132 0.58483 0.67065 0.68456 0.73019 0.74555 0.80631 0.82146 0.85116 0.86567 0.87093 0.89242 0.91700 0.92665 0.94875 0.97069 0.98640 0.99912 1.01035 1.01857 1.04681 1.06188 1.06651 1.08601 1.09153 1.11573 1.13957 1.15052 1.15647 1.17702 1.18581 1.19230 1.21323 1.23905 1.28598 1.35071 1.38847 1.48628 1.49320 1.71306 22.40846 22.48986 22.52772 22.57032 22.59615 22.61802 22.64953 22.65648 22.67352 22.68747 31.50038 41.58014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.266811 -0.142153 -0.360730 -0.390494 -0.443575 -0.381225 -0.515443 -0.340297 0.189818 -0.343169 -0.356046 -0.695063 0.226825 0.221155 0.210298 0.250147 0.230584 0.227583 0.203718 0.193094 0.250336 0.239846 0.202351 0.197357 0.184444 0.180562 0.199443 0.194055 0.207544 0.209644 0.216204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.266811 -0.142153 0.087249 0.069951 0.014591 0.015587 -0.025261 0.059411 0.189818 0.021837 0.037451 -0.061671 0.00000 -5.44755589e-02 1.80023744e-01 -1.66055903e+00 1.25807628e+02 6.08485771e+00 1.07077045e+02 -2.97271611e-01 -3.58283696e+00 1.10390174e+02 -11.2817 -7.5783 0.0008 0.0010 0.0012 12.2946 22.0762 29.6176 39.1144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5620 28.9606 38.8171 84.6328 116.0224 117.2935 139.3366 147.3460 198.5694 227.6216 242.6389 303.0002 335.6303 386.5460 451.4600 516.8959 553.2422 596.3994 631.9622 715.1581 723.6928 754.4163 825.6310 841.8253 868.4855 885.9841 894.0130 927.8386 939.5781 968.6633 1020.1251 1031.4839 1050.4936 1068.8495 1073.2976 1079.2116 1116.1600 1123.0616 1157.1513 1188.1675 1195.3668 1206.5246 1214.2771 1240.4390 1264.5377 1270.9481 1276.1581 1282.8506 1289.1868 1295.9396 1312.9001 1322.7355 1350.5338 1354.2482 1364.7417 1388.6653 1408.9999 1453.3746 1458.3204 1459.4276 1462.2187 1469.7679 1476.9224 1477.1798 1479.3536 1486.9999 1500.9675 1638.2512 2947.8261 2948.8739 2956.5038 2965.1889 2967.8219 2971.3416 2973.5987 2988.7689 3006.3311 3009.9851 3017.4058 3021.0303 3035.3501 3039.9727 3050.7214 3067.6276 3070.5825 3083.1086 3096.9267 1.7260 3.6608 3.9521 2.6629 2.8312 1.9163 2.7786 1.9733 2.2673 1.1235 3.8015 2.7430 2.5886 3.4988 3.1575 2.8424 2.7165 3.0460 4.2970 1.5435 1.3336 1.2821 1.4068 1.9651 1.5730 1.9578 1.4584 2.3207 1.9829 1.5553 2.8415 1.9366 2.6403 2.0922 1.9267 2.0631 2.1086 2.2356 1.3072 1.8589 1.4120 1.3351 1.4787 1.4919 1.3523 1.7367 1.4008 1.1002 1.2675 1.2687 1.3314 1.4517 1.5391 1.5405 1.4263 1.2200 2.2485 1.0867 1.0902 1.0822 1.0719 1.0765 1.0934 1.0434 1.0757 1.0872 1.1046 9.8724 1.0673 1.0590 1.0616 1.0607 1.0604 1.0378 1.0604 1.0975 1.0988 1.0647 1.0704 1.1027 1.0885 1.1027 1.0988 1.1007 1.0993 1.0992 1.1023 0.0004 0.0018 0.0035 0.0112 0.0225 0.0155 0.0318 0.0252 0.0527 0.0343 0.1319 0.1484 0.1718 0.3080 0.3792 0.4474 0.4899 0.6383 1.0111 0.4651 0.4115 0.4299 0.5650 0.8205 0.6990 0.9055 0.6868 1.1771 1.0314 0.8598 1.7423 1.2140 1.7167 1.4082 1.3077 1.4158 1.5478 1.6613 1.0313 1.5462 1.1887 1.1451 1.2846 1.3525 1.2740 1.6529 1.3441 1.0668 1.2411 1.2554 1.3522 1.4965 1.6540 1.6646 1.5651 1.3861 2.6301 1.3524 1.3660 1.3580 1.3503 1.3701 1.4052 1.3414 1.3870 1.4165 1.4663 15.6111 5.4644 5.4255 5.4674 5.4945 5.5030 5.3985 5.5245 5.7763 5.8511 5.6836 5.7422 5.9297 5.9086 6.0038 6.0254 6.1027 6.1066 6.1560 6.2287 1.0021 3.3536 0.3699 1.0624 0.6451 0.1006 1.4248 2.3213 3.4579 0.0341 2.0199 6.0337 0.5303 4.6797 2.1841 1.7189 3.3672 1.9376 9.1380 10.1105 3.0393 0.5216 7.6770 14.2158 3.4555 2.8898 0.8919 5.7191 1.1031 5.9770 1.1267 5.7055 0.6264 7.8824 2.7946 0.6191 8.9848 11.5307 4.0147 5.3561 3.1042 25.5897 6.9991 14.0412 15.9308 74.4319 16.1666 10.6171 8.8933 6.9314 0.8452 9.8772 5.8585 1.2768 3.5416 12.8819 59.6610 5.0606 23.2178 1.1020 0.8576 0.6426 14.4225 9.9645 5.0476 19.4773 3.2694 300.8921 55.6308 12.4989 20.4915 23.8064 29.4931 36.1154 133.2308 5.5135 10.3235 20.5070 19.7146 2.7140 34.0245 64.1034 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