Gaussian 09 GINC-KIMIK2132 CBGUSER 000069522 EM64L-G09RevD.01 3-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 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,7,5,4,6,8,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16644.inp" -scrdir="/scratch/" chk=000069522.chk nprocshared=8 mem=31GB #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 000069522 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 28 11 8 26 27 5 6 12 13 7 14 15 8 16 17 9 18 19 11 20 10 21 22 23 24 25 1.3578 0.9809 1.2249 1.4665 1.0193 1.0193 1.531 1.5348 1.0964 1.0971 1.5328 1.0968 1.0968 1.5339 1.0987 1.0979 1.5302 1.0975 1.0976 1.518 1.095 1.5203 1.0963 1.0965 1.0945 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 26 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 3 3 3 6 6 11 7 7 7 10 10 21 9 9 9 23 23 24 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 28 26 27 27 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 11 20 11 20 20 10 21 22 21 22 22 23 24 25 24 25 25 2 8 8 111.895 110.1704 109.9417 106.746 113.2571 108.8515 109.0864 109.7833 108.8093 106.8524 113.2355 109.3501 109.2141 108.8011 109.2287 106.8095 114.9668 109.1412 108.1094 109.8754 108.8312 105.4766 115.7133 108.741 108.4494 108.6494 108.577 106.3123 110.0677 106.3685 109.0529 111.2817 111.2894 108.6316 113.5159 109.227 109.2025 109.0419 108.8095 106.8278 110.876 110.8964 110.3478 108.2891 108.1755 108.158 122.6502 112.4437 124.892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 26 26 26 27 27 27 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 6 6 20 20 7 7 7 21 21 21 22 22 22 1 1 3 3 3 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 8 8 8 8 8 8 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 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 2 8 6 11 20 6 11 20 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 3 11 20 3 11 20 3 11 20 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 0.4488 179.145 -59.8126 60.8535 177.8358 -177.1875 -56.5214 60.4609 176.445 54.9448 -61.6049 -61.1419 177.3579 60.8082 55.1087 -66.3915 177.0588 -176.9979 59.045 -55.2033 61.1086 -62.8485 -177.0967 -55.5058 -179.4629 66.2888 179.2042 -58.2364 56.9684 -58.9877 63.5717 178.7765 57.2622 179.8216 -64.9735 -64.644 177.6924 56.3765 58.9241 -58.7395 179.9446 173.9533 56.2897 -65.0262 -177.6557 60.434 -56.0617 59.7364 -62.1739 -178.6696 -55.4879 -177.3982 66.1061 176.8574 -4.481 -63.2613 115.4003 59.5944 -121.744 -60.0985 60.2404 -179.9334 61.9147 -177.7464 -57.9202 178.0884 -61.5728 58.2534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4532 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.65D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00295 0.00331 0.00348 0.00353 0.00365 0.00494 0.00704 0.02131 0.02300 0.03448 0.03473 0.03510 0.03543 0.03644 0.03853 0.04710 0.04799 0.04803 0.04807 0.04845 0.04887 0.05506 0.05541 0.05617 0.06379 0.08209 0.08325 0.08413 0.08431 0.08449 0.12075 0.12186 0.12263 0.12273 0.12289 0.15134 0.15295 0.16001 0.16008 0.16028 0.16129 0.16628 0.18569 0.21121 0.21768 0.21905 0.21976 0.22009 0.23386 0.25940 0.28873 0.29130 0.29212 0.29292 0.29594 0.30180 0.30560 0.33792 0.33888 0.33956 0.33970 0.34010 0.34042 0.34061 0.34078 0.34086 0.34226 0.34234 0.34291 0.34307 0.35096 0.36669 0.44455 0.45764 0.48281 0.50999 0.87411 RFO step: Lambda=-2.43429785D-08. 1 2 0.00070611 0.00000056 0.00000072 0.00000050 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 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 2.65258 1.88262 2.36448 2.77349 1.94085 1.93769 2.91989 2.91520 2.09074 2.09829 2.92074 2.09861 2.09836 2.94591 2.09710 2.09216 2.92126 2.09813 2.09769 2.90980 2.08928 2.91796 2.09640 2.09638 2.09102 2.09101 2.08946 1.91208 1.96362 1.98874 1.93705 1.96692 1.92371 1.90728 1.89594 1.90494 1.86201 1.97268 1.91411 1.90780 1.90617 1.90479 1.85453 1.95908 1.91729 1.92052 1.89378 1.90051 1.87031 1.97785 1.90847 1.90685 1.90592 1.90670 1.85397 1.93629 1.96890 1.90160 1.89560 1.88291 1.87572 1.97185 1.90518 1.90493 1.91209 1.91177 1.85431 1.93685 1.93650 1.94722 1.87761 1.88148 1.88139 2.13069 1.94948 2.20282 -0.02230 3.09939 -1.18757 0.94374 3.02524 2.87105 -1.28083 0.80067 3.13628 1.00487 -1.02181 -1.02567 3.12610 1.09942 1.01524 -1.11618 3.14033 3.05501 0.94637 -1.10873 0.91810 -1.19054 3.03755 -1.10580 3.06874 1.01364 3.13931 -1.01334 1.00896 -1.00802 1.12251 -3.13837 1.01253 -3.14012 -1.11782 -1.13799 2.97172 0.94364 0.98415 -1.18933 3.06578 3.01433 0.84085 -1.18723 -3.13600 1.01520 -1.00460 1.01523 -1.11675 -3.13656 -1.00557 -3.13755 1.12584 2.73516 -0.42733 -1.39398 1.72672 0.63873 -2.52376 -1.04126 1.04524 -3.13977 1.08685 -3.10984 -1.01167 3.11437 -1.08232 1.01586 -0.00001 0.00000 0.00001 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00002 -0.00008 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 -0.00009 -0.00005 -0.00024 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00005 -0.00004 0.00006 0.00008 -0.00005 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00000 0.00037 -0.00022 -0.00012 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00013 0.00005 0.00008 0.00027 0.00052 0.00102 0.00146 0.00132 0.00148 0.00192 0.00178 0.00021 0.00023 0.00023 0.00023 0.00024 0.00025 0.00026 0.00028 0.00028 -0.00047 -0.00051 -0.00053 -0.00050 -0.00054 -0.00056 -0.00052 -0.00056 -0.00057 0.00007 0.00005 0.00010 0.00007 0.00005 0.00009 0.00004 0.00002 0.00006 -0.00021 -0.00044 -0.00037 -0.00023 -0.00047 -0.00040 -0.00021 -0.00044 -0.00037 -0.00025 -0.00026 -0.00026 -0.00026 -0.00027 -0.00026 -0.00028 -0.00029 -0.00028 0.00180 0.00206 0.00201 0.00227 0.00188 0.00214 0.00007 0.00006 0.00006 0.00006 0.00005 0.00006 0.00009 0.00007 0.00008 -0.00004 -0.00001 0.00000 0.00020 0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00002 -0.00010 0.00002 0.00006 -0.00004 0.00006 0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00009 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00004 -0.00002 0.00002 0.00006 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00008 -0.00009 -0.00011 0.00011 0.00009 0.00009 0.00007 0.00022 0.00022 0.00021 0.00015 0.00014 0.00010 0.00006 0.00004 0.00001 0.00012 0.00011 0.00007 0.00011 0.00006 0.00008 0.00014 0.00009 0.00011 0.00012 0.00007 0.00009 0.00014 0.00016 0.00015 0.00019 0.00021 0.00020 0.00017 0.00019 0.00018 -0.00019 -0.00020 -0.00022 -0.00010 -0.00012 -0.00014 -0.00014 -0.00015 -0.00017 0.00009 0.00008 0.00009 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 -0.00027 -0.00005 -0.00032 -0.00010 -0.00025 -0.00003 0.00001 0.00004 0.00003 0.00001 0.00004 0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00001 0.00005 0.00020 0.00005 0.00005 -0.00002 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00021 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00013 -0.00010 -0.00028 0.00005 0.00003 -0.00005 -0.00011 -0.00001 0.00009 0.00002 0.00004 0.00002 -0.00003 -0.00004 -0.00001 -0.00010 0.00004 0.00003 0.00010 -0.00003 -0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00012 0.00004 -0.00002 0.00039 -0.00016 -0.00014 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00012 0.00013 0.00000 0.00016 0.00063 0.00111 0.00155 0.00139 0.00170 0.00215 0.00198 0.00037 0.00036 0.00034 0.00029 0.00029 0.00026 0.00038 0.00038 0.00035 -0.00036 -0.00045 -0.00045 -0.00036 -0.00045 -0.00045 -0.00040 -0.00049 -0.00048 0.00021 0.00021 0.00024 0.00025 0.00026 0.00029 0.00021 0.00021 0.00024 -0.00040 -0.00064 -0.00060 -0.00034 -0.00058 -0.00054 -0.00034 -0.00059 -0.00054 -0.00016 -0.00019 -0.00017 -0.00019 -0.00021 -0.00019 -0.00020 -0.00022 -0.00020 0.00153 0.00201 0.00169 0.00217 0.00163 0.00211 0.00008 0.00010 0.00009 0.00007 0.00009 0.00008 0.00010 0.00012 0.00011 2.65253 1.88261 2.36453 2.77369 1.94090 1.93775 2.91987 2.91525 2.09073 2.09827 2.92072 2.09861 2.09835 2.94588 2.09709 2.09213 2.92128 2.09812 2.09767 2.90959 2.08932 2.91794 2.09639 2.09637 2.09101 2.09100 2.08945 1.91206 1.96350 1.98864 1.93677 1.96698 1.92375 1.90723 1.89584 1.90492 1.86210 1.97270 1.91415 1.90781 1.90614 1.90475 1.85453 1.95898 1.91734 1.92054 1.89388 1.90048 1.87027 1.97782 1.90851 1.90684 1.90591 1.90669 1.85398 1.93617 1.96895 1.90157 1.89598 1.88275 1.87558 1.97187 1.90514 1.90490 1.91211 1.91178 1.85432 1.93685 1.93652 1.94721 1.87761 1.88147 1.88138 2.13057 1.94961 2.20282 -0.02214 3.10002 -1.18647 0.94529 3.02663 2.87275 -1.27868 0.80266 3.13665 1.00523 -1.02148 -1.02538 3.12638 1.09968 1.01562 -1.11580 3.14068 3.05465 0.94592 -1.10917 0.91774 -1.19099 3.03710 -1.10620 3.06825 1.01316 3.13952 -1.01313 1.00920 -1.00776 1.12277 -3.13808 1.01274 -3.13991 -1.11758 -1.13839 2.97107 0.94304 0.98381 -1.18991 3.06524 3.01398 0.84026 -1.18777 -3.13617 1.01502 -1.00477 1.01504 -1.11697 -3.13675 -1.00576 -3.13776 1.12564 2.73670 -0.42531 -1.39229 1.72889 0.64036 -2.52165 -1.04117 1.04534 -3.13968 1.08692 -3.10975 -1.01159 3.11447 -1.08220 1.01596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.004021 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.801365e-08 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 28 11 8 26 27 5 6 12 13 7 14 15 8 16 17 9 18 19 11 20 10 21 22 23 24 25 1.4037 0.9962 1.2512 1.4677 1.0271 1.0254 1.5451 1.5427 1.1064 1.1104 1.5456 1.1105 1.1104 1.5589 1.1097 1.1071 1.5459 1.1103 1.11 1.5398 1.1056 1.5441 1.1094 1.1094 1.1065 1.1065 1.1057 -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 = -0.0001|-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 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 11 8 8 26 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 3 3 3 6 6 11 7 7 7 10 10 21 9 9 9 23 23 24 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 28 26 27 27 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 11 20 11 20 20 10 21 22 21 22 22 23 24 25 24 25 25 2 8 8 109.5541 112.5074 113.9462 110.9849 112.6965 110.2207 109.279 108.6296 109.1449 106.6853 113.0263 109.6704 109.3087 109.2157 109.1366 106.2568 112.2469 109.8527 110.0374 108.5056 108.8913 107.1607 113.3223 109.3475 109.2543 109.2009 109.2457 106.2246 110.9413 112.8098 108.9535 108.6096 107.8828 107.4709 112.9789 109.1586 109.1442 109.5544 109.5365 106.2439 110.973 110.9531 111.5677 107.5794 107.8006 107.7959 122.0793 111.6972 126.2124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 26 26 26 27 27 27 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 6 6 20 20 7 7 7 21 21 21 22 22 1 1 3 3 3 3 3 3 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 8 8 8 8 8 8 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 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 2 8 6 11 20 6 11 20 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 3 11 20 3 11 20 3 11 20 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 23 24 25 23 24 25 23 24 -1.2779 177.582 -68.0429 54.0721 173.3332 164.4992 -73.3859 45.8752 179.6957 57.5746 -58.5456 -58.7667 179.1122 62.992 58.1689 -63.9522 179.9275 175.0393 54.2231 -63.5253 52.6033 -68.2129 174.0386 -63.3578 175.826 58.0776 179.8692 -58.0603 57.809 -57.7552 64.3152 -179.8154 58.0138 -179.9158 -64.0464 -65.2022 170.2669 54.0664 56.3876 -68.1433 175.6562 172.7082 48.1772 -68.0232 -179.6796 58.1668 -57.5594 58.1682 -63.9853 -179.7115 -57.6147 -179.7682 64.5056 156.7134 -24.484 -79.8691 98.9336 36.5966 -144.6007 -59.6596 59.8878 -179.8957 62.2718 -178.1808 -57.9643 178.4404 -62.0122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,9,7,5,4,6,8,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266865 0.000000 3.616876 2.664201 0.000000 4.366554 4.827939 3.066018 0.000000 5.314578 5.986226 4.479267 1.530977 0.000000 2.954310 3.462297 2.459103 1.534751 2.560258 0.000000 6.699790 7.335146 5.491545 2.558298 1.532785 3.931051 0.000000 2.392009 2.435619 1.466508 2.587589 3.947699 1.533892 5.143226 0.000000 7.828315 8.571279 6.899496 3.950013 2.593525 5.152997 1.530241 6.499513 0.000000 9.174946 9.865973 7.972397 5.108189 3.943131 6.458050 2.551381 7.693743 1.520321 0.000000 1.357776 1.224947 2.389510 3.916245 5.076892 2.519414 6.423969 1.518016 7.668056 8.964162 0.000000 4.980000 4.965941 2.764933 1.096389 2.151904 2.167160 2.801691 2.851490 4.229560 5.219568 4.253887 0.000000 4.504679 5.208571 3.403765 1.097114 2.155465 2.155203 2.758669 2.794176 4.209375 5.197543 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7.772719 2.136729 3.189826 2.601283 4.417871 4.799527 3.087103 2.539830 5.122800 5.441047 0.000000 7.718001 8.726837 7.302670 4.264510 2.846524 5.296439 2.156055 6.691281 1.096349 2.144988 7.749432 4.782762 4.433890 2.642231 3.175717 5.494911 5.135029 2.485074 3.054102 6.821720 0.000000 7.997582 8.574324 7.005111 4.235285 2.813425 5.284429 2.155853 6.696732 1.096499 2.142117 7.774084 4.412686 4.738992 3.138709 2.599257 5.196507 5.415785 3.054893 2.510368 7.045248 1.760773 0.000000 9.265452 10.087167 8.148376 5.268558 4.267493 6.667075 2.817631 7.800940 2.166860 1.094519 9.115336 5.447890 5.126266 4.478329 4.787289 7.039467 6.746778 2.604381 3.104035 7.725410 2.503194 3.061063 0.000000 9.500479 9.953987 7.881538 5.245370 4.245065 6.657119 2.819064 7.805883 2.167167 1.094588 9.136011 5.124876 5.395657 4.789310 4.421991 6.806381 6.963593 3.159127 2.569677 7.925712 3.063236 2.497883 1.774265 0.000000 9.966887 10.716722 8.932722 6.035623 4.746910 7.302927 3.493986 8.612306 2.160053 1.094292 9.818716 6.192618 6.178010 4.925389 4.900872 7.432191 7.362884 3.778793 3.755111 8.731646 2.469451 2.468097 1.772753 1.772613 0.000000 3.875984 2.559970 1.019300 3.393268 4.608136 2.664710 5.703469 2.054380 7.005551 8.135928 2.592848 3.015198 3.991893 5.196358 4.512616 2.474029 3.633785 6.071402 5.487361 2.949327 7.444606 6.950870 8.441612 8.006508 9.040072 0.000000 3.817476 2.549465 1.019251 4.002751 5.458648 3.350995 6.428165 2.051614 7.866694 8.896977 2.554615 3.698534 4.184057 5.965811 5.645470 3.628806 4.175264 6.534594 6.229147 2.393186 8.263203 8.005753 9.019686 8.783612 9.879936 1.636011 0.000000 0.980898 2.387521 4.336052 5.298253 6.183005 3.838024 7.606717 3.264168 8.681096 10.061658 1.949108 5.885764 5.480301 5.912219 6.346019 4.027350 3.467856 7.694123 8.026794 3.561035 8.534605 8.796705 10.180019 10.401223 10.820077 4.475321 4.416370 0.000000 3.3059078 0.2938874 0.2793293 -9.89597 -9.87985 -9.87976 -9.87966 -9.87762 -9.87184 -1.04179 -0.95547 -0.82203 -0.72905 -0.70238 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7.768944 2.148381 2.974482 2.557008 4.478200 4.735494 3.080272 2.544177 5.130882 5.357312 0.000000 7.913313 8.554049 7.239321 4.251562 2.811281 5.270864 2.178537 6.698398 1.109367 2.182128 7.729330 4.799458 4.442926 2.580969 3.135984 5.413837 5.211249 2.531748 3.093923 6.817654 0.000000 8.239688 8.394900 6.876847 4.246831 2.806295 5.267023 2.178341 6.661299 1.109355 2.181888 7.755461 4.455229 4.781835 3.125903 2.576400 5.125273 5.515912 3.093577 2.535621 6.987425 1.774788 0.000000 9.389581 10.072195 8.156156 5.312491 4.284869 6.712645 2.842129 7.860295 2.198137 1.106521 9.155046 5.509042 5.197082 4.476456 4.812677 7.046443 6.868317 2.617622 3.160394 7.746340 2.549158 3.108314 0.000000 9.669054 9.937655 7.836191 5.310330 4.282414 6.710756 2.843600 7.830159 2.197879 1.106516 9.178516 5.212179 5.493394 4.813491 4.466336 6.826615 7.104439 3.169498 2.615353 7.899055 3.108263 2.546882 1.785598 0.000000 10.193901 10.644317 8.901175 6.095186 4.781438 7.349895 3.540195 8.659466 2.205014 1.105695 9.863631 6.279446 6.263282 4.938371 4.936845 7.430975 7.508026 3.820549 3.818951 8.749212 2.530001 2.531229 1.787455 1.787397 0.000000 4.071714 2.708045 1.027052 3.531584 4.692657 2.798865 5.776733 2.088763 7.043001 8.215052 2.715708 3.105913 4.193571 5.325107 4.528946 2.585225 3.749292 6.204275 5.536154 2.982046 7.478537 6.931641 8.559281 8.084490 9.117651 0.000000 3.979968 3.195743 1.025383 3.897242 5.345096 3.403829 6.236749 2.104064 7.678228 8.706367 2.878631 3.429337 4.136254 5.960003 5.500390 3.708008 4.250736 6.389396 5.964106 2.374435 8.116065 7.784178 8.857118 8.554414 9.707007 1.691312 0.000000 0.996238 2.404809 4.444358 5.334430 6.342280 3.952963 7.727708 3.306282 8.845161 10.213847 1.974562 5.887319 5.387358 6.119101 6.578193 4.307848 3.520464 7.766488 8.131580 3.476311 8.685274 9.008541 10.281327 10.558440 11.020321 4.672918 4.670982 0.000000 3.0474257 0.2906336 0.2792783 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= 139 139 139 140 140 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4526 LenP2D= 15199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.214605800987 -519.341658855328 -0.127053054342 -519.474790050688 -0.133131195359 -518.589900593037 0.884889457650 -519.471049727656 -0.881149134619 -519.572942618965 -0.101892891309 -519.573936096446 -0.000993477481 -519.574103510433 -0.000167413988 -519.574120866981 -0.000017356548 -519.574100634372 0.000020232609 -519.574100302858 0.000000331514 -519.574100755412 -0.000000452554 -519.574100768734 -0.000000013322 -519.574100774670 -0.000000005936 -519.574100775046 -0.000000000376 -519.574100775067 -0.000000000021 -519.574100775077 -0.000000000010 -519.574100775 17 5.176310149297e+02 -2.444339856060e+03 7.912533342180e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 4160749568 MDV= 4106164719 LenX= 4106164719 LenY= 4106143542 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49280590e-02 6.54278112e-01 -8.12199843e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 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 -0.008758549 0.025099951 -0.014121725 0.033001740 -0.016222262 0.023042666 -0.010571349 -0.010733496 -0.008735694 0.001985685 -0.004231476 -0.000242896 -0.001535865 0.003077465 0.000268067 -0.007229758 0.009841033 -0.002510980 0.001315514 -0.003501505 -0.001441516 0.001682943 -0.013867098 0.011310175 0.006150901 0.002936318 0.003022149 -0.002479720 -0.000611206 -0.000908371 -0.020952228 0.009063884 -0.011523363 0.001863824 -0.006869287 -0.000447384 -0.000419737 -0.000555629 -0.008309512 0.000588761 0.009179430 -0.000416472 0.000065244 0.000282270 0.008738576 0.002548806 -0.002490283 0.007449891 0.001563411 0.006187784 -0.001972434 -0.000120562 -0.000164448 -0.008493534 -0.000569655 -0.008564070 0.000477693 -0.003136219 0.002423718 -0.006706574 0.000833648 0.008504971 -0.000338702 0.001124137 0.000834675 0.008419781 -0.001597934 -0.000375064 -0.007558253 -0.001312206 -0.007388284 0.000818644 -0.007104674 0.002149240 0.001858141 -0.002413520 -0.001439507 0.009279244 0.004901945 -0.007769183 -0.005004556 0.010575416 0.005202060 0.004046939 0.033001740 0.008178915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.584445130744 -519.584495307122 -0.000050176378 -519.584495501079 -0.000000193957 -519.584495704666 -0.000000203586 -519.584495752305 -0.000000047639 -519.584495767089 -0.000000014784 -519.584495767220 -0.000000000130 -519.584495767251 -0.000000000031 -519.584495767244 0.000000000007 -519.584495767 9 5.169573641401e+02 -2.428951635646e+03 7.840648365369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 4160749568 MDV= 4106164719 LenX= 4106164719 LenY= 4106143542 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.813377 -18.770135 -13.980595 -10.034195 -9.949581 -9.898407 -9.884776 -9.883906 -9.882733 -9.882228 -9.876469 -1.017801 -0.938497 -0.816208 -0.723265 -0.697525 -0.662667 -0.620817 -0.570836 -0.533971 -0.516850 -0.507643 -0.464011 -0.441474 -0.422833 -0.415836 -0.402050 -0.392673 -0.376543 -0.371389 -0.355145 -0.345212 -0.338239 -0.324963 -0.318513 -0.303045 -0.292286 -0.280739 -0.276787 -0.275620 -0.269144 -0.266164 -0.235906 -0.189358 -0.053583 0.033146 0.063005 0.088092 0.093041 0.110208 0.112814 0.119798 0.127946 0.141320 0.148076 0.152402 0.155396 0.164563 0.168244 0.174497 0.183715 0.186302 0.191323 0.198268 0.211760 0.216606 0.217824 0.225181 0.242375 0.251955 0.262789 0.267662 0.276496 0.286751 0.295775 0.310906 0.317669 0.330011 0.334409 0.345930 0.359463 0.362600 0.385275 0.392417 0.417837 0.429585 0.442185 0.451044 0.460872 0.483234 0.487059 0.495991 0.512436 0.516163 0.537641 0.558913 0.591311 0.602795 0.654276 0.667370 0.719391 0.739900 0.763535 0.806198 0.815050 0.852842 0.863224 0.901844 0.933249 0.955349 0.963239 0.983119 0.988492 0.994942 1.014016 1.022738 1.043571 1.067754 1.087269 1.088977 1.121833 1.156529 1.164739 1.165478 1.179594 1.201864 1.266840 1.291389 1.380296 1.418739 1.518087 1.604188 1.693109 22.409388 22.518980 22.571192 22.603443 22.633734 22.661040 22.682129 22.693693 31.473987 41.452792 41.525952 29.116209 29.117238 22.049331 15.956428 15.958809 15.957323 15.958947 15.958294 15.957742 15.958289 15.957738 2.511141 2.852345 1.773056 1.355736 1.436787 1.505948 1.535683 1.601563 1.704504 1.267910 1.209911 1.322080 1.433936 1.609623 1.407887 1.470840 1.365053 1.239975 1.094095 1.403591 1.623857 1.355342 1.530957 1.266052 1.117652 1.203227 1.876354 1.255175 1.485678 1.026824 1.554332 2.375989 1.759232 2.318290 1.545509 1.266711 1.016481 0.962508 1.009121 1.120104 1.328483 1.540379 1.539551 1.289657 1.056306 1.194430 1.616479 1.439540 1.234799 0.885847 1.361993 1.194518 1.150161 1.331505 1.473964 1.467082 1.361972 1.625203 1.380515 1.421925 1.706129 1.686030 1.933287 1.272480 1.092497 1.560366 1.388237 1.308025 1.655144 1.605807 1.755004 1.715796 1.429549 2.013581 1.906931 2.220613 2.288974 2.740739 1.722036 2.137521 2.636587 2.614139 1.829648 2.194759 2.182168 2.672296 1.942676 2.036291 2.384227 2.218230 2.570300 2.407813 2.809425 2.732042 3.090665 2.747003 3.080728 3.114388 2.901172 3.048274 2.843664 2.853694 2.678264 2.939773 2.993355 2.810983 2.756342 2.571255 2.583933 2.666274 2.615819 2.682701 2.645225 2.616511 2.616810 2.743290 2.812737 2.824115 3.313709 2.901925 4.786806 5.122916 57.406828 57.413943 57.412025 57.406324 57.396876 57.384535 57.377649 57.372733 80.073672 105.854330 105.842587 5.169573641401D+02 PT1017.900S Sat Jun 3 11:25:04 2017 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 O O N 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 -0.394754 -0.222872 -0.527790 -0.350379 -0.383974 -0.433098 -0.352609 -0.224905 -0.370818 -0.697227 0.111527 0.232314 0.188363 0.189035 0.195729 0.208273 0.228667 0.190574 0.190809 0.266219 0.198810 0.198352 0.211500 0.212336 0.217586 0.261967 0.277184 0.379179 0.00000 -9.89841 -9.88478 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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 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85936 0.95492 0.88597 1.15175 1.08078 1.20940 0.38102 0.30925 0.45099 1.13254 0.85916 0.97792 0.84590 1.11996 1.20726 1.04728 0.32941 0.42651 0.28735 1.15931 0.83116 0.83314 0.77834 1.18489 0.93180 0.96127 0.50354 0.21543 0.17178 1.17429 0.81422 0.72394 0.61686 0.84704 0.91918 0.89206 0.03227 0.18104 0.15004 1.17431 0.81422 0.72380 0.61953 0.85950 0.89699 0.89484 0.04820 0.16797 0.17399 1.17432 0.81415 0.72684 0.62932 0.84350 0.90441 0.90212 0.04745 0.19308 0.18933 1.17432 0.81424 0.72511 0.61139 0.85744 0.89753 0.89440 0.03983 0.17217 0.16718 1.17435 0.81410 0.73186 0.58300 0.86205 0.79814 0.93590 0.06568 0.01106 0.19632 1.17431 0.81428 0.72455 0.60683 0.85285 0.89858 0.89718 0.04643 0.17129 0.16976 1.17427 0.81436 0.72501 0.68412 0.88180 0.90844 0.90824 0.16498 0.21776 0.21707 1.17476 0.81374 0.81312 0.27203 0.85757 0.77148 0.77134 0.14119 0.13251 0.11943 0.51019 0.25332 0.51363 0.30277 0.51379 0.29933 0.51359 0.29557 0.51223 0.27903 0.51270 0.26376 0.51354 0.29864 0.51338 0.29564 0.51208 0.24168 0.51419 0.29143 0.51415 0.29103 0.51096 0.27947 0.51091 0.27886 0.51140 0.27372 0.49799 0.22368 0.50228 0.21805 0.47317 0.14995 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 O O N 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 -0.415814 -0.233288 -0.570650 -0.350933 -0.373355 -0.424528 -0.353594 -0.172469 -0.356051 -0.696041 0.132832 0.236491 0.183601 0.186878 0.190839 0.208744 0.223547 0.187819 0.190977 0.246237 0.194383 0.194827 0.209570 0.210231 0.214871 0.278325 0.279671 0.376881 0.00000 1.68027528e-02 2.33592809e-01 -3.15960107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0427 0.5937 -0.8031 0.9996 -70.3040 -65.6627 -70.3957 1.7551 -5.9106 0.2675 -1.5165 3.1247 -1.6082 1.7551 -5.9106 0.2675 54.1185 2.7956 -4.2182 41.3485 19.2225 -29.7166 5.8050 -6.3608 1.5252 4.0439 -4592.2495 -340.2736 -201.0612 89.0126 -170.3229 -7.1172 2.1838 -8.7092 3.0106 -692.6610 -833.0812 -96.9200 2.4042 -1.7757 -25.0490 0 -519.5844958 4.815E-9 1.774E-5 -1.1275133,2.3231714,-1.1956582,1.3048468,-4.3943828,0.1988658 C01 [X(C8H17N1O2)] 0.0168028 0.2335928 -0.3159601 @ 0.000022717 -0.000000663 0.000022969 0.000015923 -0.000006985 0.000004510 -0.000023932 -0.000050664 -0.000000027 -0.000014391 -0.000009830 -0.000022802 0.000004912 -0.000004187 -0.000004209 0.000001133 -0.000011867 0.000021772 0.000010195 0.000003032 -0.000005076 0.000069308 0.000075506 0.000003098 -0.000012872 0.000005491 0.000001690 0.000003462 0.000000796 -0.000004111 -0.000082757 -0.000009002 -0.000036432 0.000009901 0.000004839 0.000003386 -0.000002193 0.000013436 0.000007885 -0.000006215 -0.000001465 0.000004709 -0.000002804 -0.000003319 -0.000005558 -0.000002178 0.000003031 -0.000002032 0.000003774 -0.000004738 0.000007570 -0.000000433 0.000001996 0.000003402 -0.000000312 0.000006286 -0.000002498 -0.000008287 0.000006039 0.000003278 0.000003875 -0.000004701 0.000002740 0.000000183 -0.000004421 -0.000006038 0.000000051 0.000003312 0.000001706 -0.000003455 0.000005700 -0.000007105 0.000003907 -0.000001141 -0.000004204 0.000002018 -0.000009014 0.000000758 0.000009951 -0.000004787 0.000006843 -0.000001483 -0.000002683 0.000003775 142.09109999999998 AuxInfo=1/0/N:10,9,7,5,4,6,8,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069522 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,9,7,5,4,6,8,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17860.inp" -scrdir="/scratch/" chk=000069522-Freq.chk nprocshared=8 mem=31GB #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 000069522 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000118 0.000029 0.095483 0.032507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.424214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.3449640729 144 332 144 44 44 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 28 28 28 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 0 142.09109999999998 AuxInfo=1/0/N:10,9,7,5,4,6,8,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324102 0.000000 3.698342 2.911099 0.000000 4.419502 4.797641 3.064549 0.000000 5.510118 5.886697 4.439933 1.545137 0.000000 3.120918 3.372526 2.493935 1.542655 2.570343 0.000000 6.842053 7.279767 5.439648 2.577707 1.545591 3.953768 0.000000 2.437098 2.492592 1.467667 2.575060 3.957235 1.558907 5.151425 0.000000 8.023580 8.447501 6.825760 3.962724 2.582710 5.153051 1.545865 6.500920 0.000000 9.349986 9.811032 7.937653 5.154057 3.961241 6.494547 2.576379 7.727138 1.544119 0.000000 1.403682 1.251230 2.505444 3.900662 5.085178 2.516587 6.435950 1.539801 7.667236 8.995504 0.000000 4.972366 4.962368 2.661148 1.106374 2.189349 2.166630 2.825114 2.743210 4.267060 5.289270 4.207987 0.000000 4.417773 5.235987 3.499902 1.110365 2.180201 2.176285 2.807323 2.838989 4.250887 5.273215 4.167843 1.778314 0.000000 5.350719 6.039321 5.055105 2.185394 1.110539 2.800740 2.179906 4.276747 2.809345 4.250486 5.180137 3.104628 2.540331 0.000000 5.830053 5.819530 4.523170 2.180614 1.110402 2.802655 2.178779 4.223386 2.810071 4.247092 5.226261 2.540387 3.096257 1.776713 0.000000 3.647096 3.274041 2.705900 2.184963 2.776793 1.109736 4.231201 2.181716 5.247636 6.657823 2.804572 2.557858 3.096599 3.078455 2.549580 0.000000 2.750676 3.599269 3.433297 2.185382 2.851867 1.107127 4.278903 2.184840 5.326825 6.721070 2.643898 3.086690 2.500959 2.631253 3.203264 1.783888 0.000000 6.842982 7.577437 5.696968 2.807632 2.181426 4.242846 1.110283 5.289622 2.179765 2.804874 6.603001 3.149589 2.579468 2.537394 3.095569 4.767708 4.450406 0.000000 7.222748 7.402259 5.231366 2.804097 2.180043 4.243033 1.110048 5.246378 2.180173 2.801137 6.638269 2.596886 3.129419 3.095354 2.532798 4.442938 4.809038 1.775851 0.000000 2.513950 3.268633 2.104870 2.746828 4.220445 2.170492 5.226785 1.105602 6.654149 7.768944 2.148381 2.974482 2.557009 4.478201 4.735494 3.080272 2.544178 5.130882 5.357311 0.000000 7.913313 8.554049 7.239321 4.251562 2.811282 5.270863 2.178537 6.698398 1.109368 2.182129 7.729330 4.799458 4.442926 2.580968 3.135984 5.413837 5.211248 2.531748 3.093923 6.817654 0.000000 8.239689 8.394900 6.876847 4.246831 2.806296 5.267023 2.178341 6.661299 1.109356 2.181888 7.755462 4.455229 4.781835 3.125903 2.576401 5.125274 5.515912 3.093577 2.535621 6.987426 1.774789 0.000000 9.389581 10.072195 8.156156 5.312491 4.284870 6.712645 2.842129 7.860296 2.198137 1.106521 9.155047 5.509043 5.197082 4.476455 4.812678 7.046444 6.868317 2.617622 3.160395 7.746340 2.549159 3.108314 0.000000 9.669054 9.937655 7.836191 5.310330 4.282415 6.710756 2.843599 7.830160 2.197879 1.106515 9.178516 5.212180 5.493394 4.813490 4.466336 6.826615 7.104439 3.169498 2.615354 7.899055 3.108264 2.546882 1.785597 0.000000 10.193901 10.644317 8.901175 6.095186 4.781439 7.349895 3.540196 8.659467 2.205014 1.105695 9.863631 6.279447 6.263281 4.938371 4.936845 7.430976 7.508026 3.820550 3.818952 8.749213 2.530001 2.531228 1.787456 1.787398 0.000000 4.071713 2.708044 1.027051 3.531584 4.692657 2.798865 5.776733 2.088763 7.043000 8.215051 2.715708 3.105912 4.193571 5.325106 4.528945 2.585225 3.749292 6.204275 5.536154 2.982046 7.478537 6.931641 8.559281 8.084490 9.117651 0.000000 3.979968 3.195743 1.025383 3.897243 5.345096 3.403830 6.236748 2.104064 7.678228 8.706366 2.878632 3.429337 4.136254 5.960003 5.500389 3.708008 4.250737 6.389396 5.964105 2.374435 8.116064 7.784178 8.857118 8.554414 9.707007 1.691313 0.000000 0.996238 2.404810 4.444358 5.334430 6.342279 3.952963 7.727708 3.306282 8.845161 10.213847 1.974562 5.887319 5.387358 6.119102 6.578193 4.307848 3.520464 7.766488 8.131580 3.476311 8.685274 9.008541 10.281328 10.558440 11.020322 4.672919 4.670983 0.000000 C8H17NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,9,7,5,4,6,8,11,3,1,2/CRV:8.3,11.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s9;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0474266 0.2906336 0.2792783 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= 5050 NPrTT= 25035 LenC2= 4526 LenP2D= 15199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.67D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.234976113225 -519.354458189840 -0.119482076615 -519.455738954254 -0.101280764414 -518.505760257672 0.949978696583 -519.481009845294 -0.975249587623 -519.582274667240 -0.101264821946 -519.583882127080 -0.001607459840 -519.584392225936 -0.000510098856 -519.584419062184 -0.000026836247 -519.584470689601 -0.000051627417 -519.584469980306 0.000000709295 -519.584470838428 -0.000000858122 -519.584470860832 -0.000000022404 -519.584470865015 -0.000000004183 -519.584470865797 -0.000000000783 -519.584470865818 -0.000000000021 -519.584470865826 -0.000000000007 -519.584470866 17 5.169574730710e+02 -2.428951811539e+03 7.840649035290e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109334. IVT= 83074 IEndB= 83074 NGot= 4160749568 MDV= 4106164475 LenX= 4106164475 LenY= 4106143298 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034460. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 9.64D+01 3.54D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 2.19D+01 1.53D+00. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 3.80D-02 2.56D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 9.21D-06 2.40D-04. 36 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 3.50D-10 2.53D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 2.07D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 375 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.746 2.467 93.062 -3.176 2.273 85.537 156.854 -0.477 158.562 -12.247 15.711 155.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.300S Sat Jun 3 11:26:41 2017 -18.81338 -18.77014 -13.98059 -10.03420 -9.94958 -9.89841 -9.88477 -9.88390 -9.88273 -9.88223 -9.87647 -1.01780 -0.93850 -0.81620 -0.72326 -0.69752 -0.66267 -0.62082 -0.57084 -0.53397 -0.51685 -0.50764 -0.46401 -0.44147 -0.42283 -0.41584 -0.40205 -0.39267 -0.37654 -0.37139 -0.35514 -0.34521 -0.33824 -0.32496 -0.31851 -0.30305 -0.29228 -0.28074 -0.27679 -0.27562 -0.26914 -0.26616 -0.23591 -0.18935 -0.05358 0.03315 0.06301 0.08809 0.09304 0.11021 0.11282 0.11980 0.12795 0.14132 0.14808 0.15241 0.15540 0.16457 0.16824 0.17450 0.18371 0.18631 0.19133 0.19827 0.21176 0.21660 0.21783 0.22519 0.24238 0.25196 0.26279 0.26766 0.27650 0.28675 0.29578 0.31091 0.31767 0.33001 0.33442 0.34592 0.35946 0.36260 0.38527 0.39241 0.41784 0.42958 0.44219 0.45106 0.46088 0.48324 0.48706 0.49599 0.51244 0.51617 0.53763 0.55892 0.59131 0.60280 0.65428 0.66738 0.71940 0.73990 0.76354 0.80620 0.81505 0.85285 0.86323 0.90185 0.93325 0.95536 0.96324 0.98312 0.98849 0.99494 1.01402 1.02274 1.04357 1.06775 1.08727 1.08898 1.12183 1.15653 1.16474 1.16548 1.17960 1.20187 1.26684 1.29138 1.38030 1.41874 1.51809 1.60418 1.69310 22.40939 22.51898 22.57119 22.60345 22.63374 22.66104 22.68213 22.69369 31.47399 41.45279 41.52595 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 O O N 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 -0.415809 -0.233281 -0.570686 -0.350813 -0.373295 -0.424667 -0.353534 -0.172301 -0.356011 -0.696001 0.132784 0.236456 0.183563 0.186849 0.190807 0.208763 0.223574 0.187787 0.190947 0.246199 0.194361 0.194803 0.209553 0.210216 0.214865 0.278315 0.279665 0.376888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.038920 -0.233281 -0.012705 0.069206 0.004361 0.007671 0.025201 0.073897 0.033153 -0.061367 0.132784 0.00000 -1.94320541e-02 -2.62493129e-01 -2.92282258e-01 1.26746476e+02 2.46659567e+00 9.30616047e+01 -3.17643666e+00 2.27291360e+00 8.55369640e+01 -18.9938 -7.6343 0.0002 0.0003 0.0004 6.1715 26.7070 34.7589 43.8695 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 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 23.6360 34.1546 43.5498 62.6346 94.5407 109.3831 141.2667 147.6398 206.2033 211.9634 223.1783 266.6184 290.1990 356.7662 408.6379 437.3754 504.4919 594.2376 606.6735 682.9958 708.8593 722.5627 740.2325 785.5190 848.4533 866.0199 887.4723 935.7235 975.4651 1010.1767 1028.9720 1037.6116 1057.7653 1068.4510 1079.8167 1114.5812 1143.8273 1186.6283 1214.7940 1223.4575 1236.8902 1261.7148 1277.8675 1281.8208 1287.9725 1298.0196 1302.9513 1329.8192 1351.6062 1353.1397 1361.9861 1387.5562 1458.8204 1464.1132 1465.8831 1474.6450 1475.3786 1483.2312 1488.7733 1650.9106 1655.0665 2949.7013 2954.8082 2963.4747 2967.2612 2971.3208 2975.1401 2987.2843 3003.7457 3023.0211 3029.1075 3037.8258 3057.2780 3067.7683 3069.8139 3444.9010 3498.7064 3567.3267 2.3155 3.2128 4.7678 3.4261 2.5118 1.8505 2.2037 3.7368 3.4657 1.2509 1.1266 3.4038 2.7985 3.0871 3.5063 2.9614 2.8932 1.5689 2.1183 1.7249 3.8903 1.0659 1.1077 1.2157 4.1977 1.3587 1.8738 2.2494 1.3002 3.5446 2.9172 2.1695 1.2930 2.6662 2.1634 2.3900 2.5705 1.8078 1.3151 1.5148 1.3488 1.3329 1.3672 1.1189 1.1701 1.3902 1.2410 1.3988 1.5319 1.6790 1.3875 1.2173 1.0793 1.0641 1.0767 1.0660 1.0487 1.0800 1.0916 1.2233 4.6417 1.0588 1.0592 1.0636 1.0598 1.0364 1.0617 1.0959 1.0999 1.0935 1.0981 1.0943 1.1021 1.1006 1.0993 1.0453 1.0640 1.0965 0.0008 0.0022 0.0053 0.0079 0.0132 0.0130 0.0259 0.0480 0.0868 0.0331 0.0331 0.1426 0.1389 0.2315 0.3450 0.3338 0.4338 0.3264 0.4593 0.4741 1.1517 0.3279 0.3576 0.4420 1.7804 0.6004 0.8695 1.1604 0.7289 2.1312 1.8198 1.3762 0.8524 1.7933 1.4863 1.7494 1.9815 1.4998 1.1434 1.3359 1.2158 1.2502 1.3154 1.0832 1.1436 1.3800 1.2413 1.4575 1.6488 1.8113 1.5165 1.3808 1.3533 1.3439 1.3631 1.3658 1.3449 1.3998 1.4255 1.9643 7.4913 5.4278 5.4484 5.5034 5.4979 5.3912 5.5372 5.7621 5.8468 5.8876 5.9365 5.9500 6.0696 6.1028 6.1037 7.3089 7.6741 8.2211 0.6058 0.2963 0.4480 0.2568 0.3018 0.0465 0.2360 0.0218 2.4874 40.1738 0.0154 7.4553 10.0409 16.6674 10.1967 5.3424 12.4147 103.4098 43.5129 237.8067 33.9268 12.8043 0.8309 6.8619 15.7279 0.3496 4.8570 1.9346 6.8909 6.9354 181.7187 56.8611 0.4690 0.5908 0.6134 29.8896 6.9445 0.2998 12.3811 2.7978 4.2666 0.7920 10.7644 2.7339 1.6190 7.2233 6.0735 0.5467 1.0909 0.7061 4.2693 11.1087 2.6114 0.1511 0.6708 4.1555 9.8586 1.9319 25.2802 5.5293 272.4603 3.3302 8.5772 1.4746 76.8161 37.9803 75.3054 5.9018 3.2443 6.9980 43.3088 5.1203 75.0785 104.4165 55.1996 1.1523 11.4865 3.3272 8 8 7 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 0.10 -0.09 0.12 -0.08 0.06 -0.09 -0.03 0.01 -0.03 0.00 0.08 0.05 0.00 -0.03 -0.03 0.00 0.03 0.01 0.00 0.07 0.05 -0.01 0.01 0.00 0.00 -0.13 -0.09 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.08 0.17 -0.01 0.20 0.02 0.00 -0.02 -0.21 -0.01 -0.20 0.02 -0.02 0.00 0.01 0.03 0.03 -0.02 -0.02 0.31 -0.01 0.03 0.06 0.30 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