Gaussian 09 GINC-KIMIK2021 CBGUSER 000245449 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,11,10,14,6,7,5,8,9,12,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:32O1OO1NC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s1s4s7;s6;s5;s2s3s8;s10;s2;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6882.inp" -scrdir="/scratch/" chk=000245449.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245449 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 9 12 14 12 5 6 9 8 11 10 16 17 8 9 18 19 12 13 20 21 22 23 24 25 26 27 15 28 29 30 31 32 1.2037 1.3791 1.4704 1.2187 1.4174 1.4794 1.4471 1.3761 1.474 1.538 1.118 1.1114 1.5054 1.5195 1.1097 1.1094 1.4456 1.5244 1.1098 1.1073 1.1003 1.1013 1.114 1.0973 1.0973 1.0959 1.5136 1.1036 1.1035 1.0963 1.0986 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 8 4 4 4 10 10 16 8 8 8 9 9 18 5 5 7 1 1 4 6 6 6 13 13 20 5 5 5 22 22 23 2 2 3 10 10 10 25 25 26 2 2 2 15 15 28 14 14 14 30 30 31 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 9 9 8 11 11 10 16 17 16 17 17 9 18 19 18 19 19 7 12 12 4 7 7 13 20 21 20 21 21 22 23 24 23 24 24 3 8 8 25 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 116.1938 125.6638 110.474 123.7025 109.3527 122.3983 128.2432 111.4172 107.6687 109.4785 110.0088 110.9933 107.1254 103.7963 112.0584 112.1269 111.5294 111.6954 105.7972 110.3361 126.2461 123.4177 122.8562 131.1088 106.03 110.8149 109.6602 110.4688 109.9758 110.173 105.6213 112.7412 112.1716 110.7014 107.5315 106.9491 106.396 120.5765 110.9507 128.4727 111.7615 110.958 112.0921 106.9777 107.553 107.2324 103.7959 107.693 107.6887 113.6715 113.6751 109.8098 111.2135 111.3809 111.3732 108.0216 108.0177 106.6325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 11 11 4 4 4 8 8 8 4 4 4 16 16 16 17 17 17 9 9 18 18 19 19 8 8 18 18 19 19 5 5 7 7 6 6 6 20 20 20 21 21 21 2 2 2 28 28 28 29 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 8 15 28 29 8 11 8 11 10 16 17 10 16 17 1 7 1 7 7 12 7 12 22 23 24 22 23 24 13 20 21 13 20 21 13 20 21 5 12 5 12 5 12 1 4 1 4 1 4 2 3 2 3 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 32 -0.0239 -179.9245 -179.9163 -59.1007 59.2661 176.4685 -4.3462 0.9411 -179.8735 -80.8398 158.4507 42.3169 94.1222 -26.5872 -142.7211 179.6454 -1.0867 4.0131 -176.719 -0.3823 179.6694 -179.5065 0.5452 56.9133 -64.6549 176.6695 -124.0653 114.3665 -4.3091 178.4437 -59.9607 56.0523 -62.2288 59.3669 175.3799 56.1561 177.7518 -66.2352 -0.278 179.6721 120.2013 -59.8486 -120.9925 58.9575 179.9902 0.8064 59.154 -120.0297 -59.0049 121.8114 -179.6394 0.47 0.4187 -179.472 60.0689 179.3818 -60.761 -61.3412 57.9717 177.8289 -177.3676 -58.0547 61.8025 179.9707 -59.4751 59.4266 63.2696 -176.1762 -57.2744 -63.3316 57.2226 176.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6931 LenP2D= 22802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.17D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00273 0.00448 0.00586 0.00699 0.00758 0.01041 0.01109 0.01296 0.01473 0.01483 0.01664 0.01757 0.01971 0.03615 0.03654 0.04123 0.04832 0.05196 0.05300 0.05407 0.05527 0.05572 0.05624 0.05744 0.05808 0.06977 0.07399 0.07605 0.08074 0.08688 0.09473 0.10228 0.11188 0.11999 0.12814 0.13502 0.15291 0.15928 0.15988 0.16000 0.16000 0.16004 0.16024 0.16133 0.16216 0.21447 0.21996 0.22273 0.22876 0.24239 0.24742 0.24941 0.24999 0.25063 0.25350 0.26053 0.27067 0.28769 0.29592 0.30291 0.30989 0.31503 0.31953 0.32246 0.32461 0.32563 0.32649 0.32684 0.32872 0.33292 0.33300 0.33417 0.33577 0.33679 0.33831 0.33916 0.33979 0.34101 0.34164 0.34206 0.34894 0.35695 0.37245 0.38210 0.41790 0.48109 0.49572 0.83149 0.97030 RFO step: Lambda=-4.58222238D-08. 1 2 0.00081070 0.00000044 0.00000029 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.37698 2.66722 2.81746 2.39090 2.67656 2.78274 2.68556 2.61929 2.83511 2.92573 2.08895 2.08849 2.86599 2.89273 2.08805 2.08780 2.75384 2.91576 2.08959 2.09281 2.08968 2.09195 2.07876 2.08972 2.08689 2.09103 2.88305 2.08893 2.08903 2.08893 2.08557 2.08554 2.01560 2.21488 1.94022 2.12729 1.91548 2.11205 2.25552 1.97359 1.86272 1.90384 1.90525 1.92744 1.88816 1.81149 1.97316 1.97519 1.92533 1.92695 1.85307 1.90344 2.19825 2.18150 2.16863 2.26042 1.85413 1.94369 1.89495 1.91438 1.92118 1.92000 1.86794 1.94364 1.93670 1.90531 1.87342 1.90853 1.89537 2.12742 1.92405 2.23172 1.93844 1.93678 1.94384 1.87954 1.88220 1.88037 1.86448 1.89420 1.89396 1.96359 1.96326 1.88230 1.91684 1.93684 1.93674 1.89067 1.89066 1.89080 0.00158 -3.13779 -3.13681 -1.01549 1.02559 3.10272 -0.05520 0.00383 3.12910 -1.54045 2.64763 0.61147 1.55424 -0.54087 -2.57703 3.13788 -0.00644 0.03650 -3.10782 0.00058 -3.14122 -3.12295 0.01844 0.97958 -1.10625 3.08861 -2.18184 2.01551 -0.07281 -3.12800 -1.01002 1.02560 -1.05740 1.06058 3.09620 1.01636 3.13434 -1.11322 -0.00430 3.13749 2.08197 -1.05942 -2.09359 1.04821 -3.13816 0.00636 1.02642 -2.11224 -1.01631 2.12820 3.14015 0.00095 -0.00168 -3.14088 1.04501 3.13517 -1.05322 -1.05760 1.03255 3.12735 -3.11184 -1.02169 1.07311 -3.14122 -1.05122 1.05204 1.06516 -3.12803 -1.02476 -1.06490 1.02510 3.12836 0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 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 0.00002 -0.00003 -0.00002 -0.00002 0.00007 0.00003 -0.00019 0.00002 -0.00004 -0.00001 -0.00003 -0.00005 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00007 0.00009 -0.00002 0.00005 -0.00012 0.00003 -0.00003 0.00009 0.00003 0.00001 -0.00010 0.00005 0.00000 0.00002 -0.00007 0.00003 0.00003 0.00004 -0.00006 0.00001 0.00001 -0.00005 -0.00006 0.00002 0.00004 0.00004 -0.00005 0.00008 -0.00008 0.00005 0.00002 -0.00001 -0.00004 -0.00002 0.00006 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00004 -0.00003 -0.00002 0.00003 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00016 -0.00016 -0.00007 -0.00011 -0.00004 -0.00022 0.00018 -0.00027 0.00013 -0.00005 -0.00012 -0.00019 0.00000 -0.00006 -0.00014 0.00025 0.00009 0.00021 0.00004 0.00034 0.00030 -0.00010 -0.00014 -0.00018 -0.00026 -0.00024 0.00031 0.00023 0.00025 -0.00002 -0.00003 -0.00004 0.00006 0.00006 0.00005 0.00017 0.00017 0.00016 -0.00028 -0.00023 -0.00020 -0.00016 -0.00024 -0.00020 -0.00007 0.00011 -0.00012 0.00006 -0.00017 0.00001 0.00020 -0.00014 0.00016 -0.00019 0.00005 0.00003 0.00003 0.00009 0.00007 0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00005 0.00007 -0.00007 -0.00005 0.00021 -0.00002 0.00005 0.00002 0.00003 0.00002 -0.00005 0.00004 0.00003 0.00002 0.00008 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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0.00010 0.00012 0.00013 0.00013 0.00003 -0.00001 0.00005 -0.00003 -0.00007 -0.00001 0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00009 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00012 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00005 -0.00008 0.00000 0.00004 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00062 -0.00077 0.00027 0.00029 0.00028 -0.00013 0.00006 -0.00007 0.00011 -0.00123 -0.00129 -0.00130 -0.00129 -0.00134 -0.00135 0.00051 -0.00018 0.00055 -0.00013 0.00030 0.00015 0.00010 -0.00005 -0.00022 -0.00024 -0.00021 0.00001 -0.00002 0.00001 0.00006 0.00006 0.00002 0.00018 0.00018 0.00014 0.00014 0.00015 0.00011 -0.00039 -0.00025 -0.00035 -0.00020 -0.00032 -0.00017 -0.00040 0.00034 -0.00046 0.00027 -0.00044 0.00030 0.00079 -0.00071 0.00061 -0.00089 0.00016 0.00015 0.00015 0.00018 0.00017 0.00017 0.00013 0.00012 0.00012 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 2.37702 2.66721 2.81749 2.39095 2.67655 2.78273 2.68558 2.61929 2.83511 2.92573 2.08895 2.08847 2.86598 2.89277 2.08806 2.08780 2.75393 2.91575 2.08958 2.09282 2.08970 2.09196 2.07875 2.08973 2.08690 2.09104 2.88306 2.08893 2.08904 2.08894 2.08558 2.08555 2.01556 2.21491 1.94022 2.12726 1.91548 2.11203 2.25554 1.97354 1.86284 1.90380 1.90526 1.92743 1.88813 1.81149 1.97321 1.97518 1.92535 1.92690 1.85307 1.90344 2.19826 2.18149 2.16862 2.26045 1.85411 1.94375 1.89490 1.91430 1.92118 1.92003 1.86797 1.94365 1.93673 1.90530 1.87342 1.90853 1.89533 2.12746 1.92403 2.23170 1.93845 1.93677 1.94387 1.87953 1.88219 1.88036 1.86451 1.89422 1.89395 1.96359 1.96325 1.88228 1.91680 1.93684 1.93674 1.89068 1.89068 1.89082 0.00220 -3.13856 -3.13654 -1.01520 1.02587 3.10259 -0.05514 0.00375 3.12921 -1.54168 2.64634 0.61017 1.55295 -0.54221 -2.57838 3.13839 -0.00662 0.03705 -3.10796 0.00089 -3.14106 -3.12285 0.01838 0.97937 -1.10650 3.08840 -2.18183 2.01549 -0.07280 -3.12794 -1.00996 1.02563 -1.05722 1.06076 3.09634 1.01651 3.13449 -1.11311 -0.00470 3.13725 2.08161 -1.05963 -2.09391 1.04803 -3.13856 0.00670 1.02596 -2.11197 -1.01675 2.12850 3.14093 0.00023 -0.00107 3.14141 1.04517 3.13532 -1.05307 -1.05743 1.03272 3.12752 -3.11172 -1.02157 1.07323 -3.14119 -1.05121 1.05208 1.06514 -3.12806 -1.02477 -1.06488 1.02511 3.12839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.002592 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193302e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 9 12 14 12 5 6 9 8 11 10 16 17 8 9 18 19 12 13 20 21 22 23 24 25 26 27 15 28 29 30 31 32 1.2578 1.4114 1.4909 1.2652 1.4164 1.4726 1.4211 1.3861 1.5003 1.5482 1.1054 1.1052 1.5166 1.5308 1.1049 1.1048 1.4573 1.543 1.1058 1.1075 1.1058 1.107 1.1 1.1058 1.1043 1.1065 1.5256 1.1054 1.1055 1.1054 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 5 5 6 4 4 8 4 4 4 10 10 16 8 8 8 9 9 18 5 5 7 1 1 4 6 6 6 13 13 20 5 5 5 22 22 23 2 2 3 10 10 10 25 25 26 2 2 2 15 15 28 14 14 14 30 30 31 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 9 9 8 11 11 10 16 17 16 17 17 9 18 19 18 19 19 7 12 12 4 7 7 13 20 21 20 21 21 22 23 24 23 24 24 3 8 8 25 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 115.4855 126.9032 111.1662 121.8847 109.7489 121.0115 129.2316 113.0783 106.7259 109.082 109.163 110.434 108.1836 103.7905 113.0537 113.1701 110.3136 110.4063 106.1731 109.0591 125.9503 124.9906 124.2536 129.5124 106.2338 111.365 108.5727 109.6858 110.0755 110.0078 107.0254 111.3624 110.9646 109.166 107.3393 109.3506 108.5969 121.8921 110.2397 127.8681 111.0646 110.9695 111.3737 107.6894 107.842 107.737 106.827 108.5298 108.5159 112.5057 112.4867 107.8478 109.827 110.9725 110.9669 108.3277 108.327 108.3348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 11 11 4 4 4 8 8 8 4 4 4 16 16 16 17 17 17 9 9 18 18 19 19 8 8 18 18 19 19 5 5 7 7 6 6 6 20 20 20 21 21 21 2 2 2 28 28 28 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 8 15 28 29 8 11 8 11 10 16 17 10 16 17 1 7 1 7 7 12 7 12 22 23 24 22 23 24 13 20 21 13 20 21 13 20 21 5 12 5 12 5 12 1 4 1 4 1 4 2 3 2 3 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 0.0906 -179.7819 -179.7259 -58.1835 58.7622 177.7727 -3.1625 0.2194 179.2842 -88.2613 151.6978 35.0344 89.0514 -30.9894 -147.6528 179.7872 -0.3692 2.0913 -178.0651 0.0335 -179.9784 -178.9318 1.0563 56.126 -63.3836 176.9645 -125.0102 115.4802 -4.1718 -179.221 -57.8699 58.7628 -60.5846 60.7666 177.3992 58.2333 179.5845 -63.7828 -0.2465 179.7652 119.2878 -60.7005 -119.9539 60.0578 -179.8032 0.3644 58.8097 -121.0227 -58.2305 121.9371 179.9172 0.0543 -0.0965 180.0406 59.8749 179.632 -60.3452 -60.5962 59.161 179.1838 -178.2955 -58.5384 61.4844 -179.9785 -60.2305 60.2777 61.0293 -179.2227 -58.7145 -61.0143 58.7338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,14,6,7,5,8,9,12,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:32O1OO1NC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s1s4s7;s6;s5;s2s3s8;s10;s2;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.249331 0.000000 5.970393 2.257664 0.000000 2.330915 4.563272 4.381191 0.000000 3.494282 3.650216 3.021462 1.417411 0.000000 2.930321 6.018565 5.585057 1.479358 2.577326 0.000000 2.482564 2.767970 3.753069 2.370151 2.366380 3.802595 0.000000 3.569384 2.327482 2.401503 2.279344 1.376095 3.705487 1.505408 0.000000 1.203707 4.233879 4.777058 1.447123 2.353326 2.580398 1.519541 2.380393 0.000000 3.695548 6.658917 6.121748 2.493078 3.327579 1.537963 4.574596 4.426219 3.440219 0.000000 4.826499 4.487510 3.060350 2.533887 1.473999 3.071385 3.808722 2.564649 3.758154 3.590629 0.000000 4.939751 1.379060 1.218738 3.682194 2.517079 5.048631 2.598656 1.445588 3.780360 5.673035 3.143241 0.000000 4.829061 8.147975 7.475067 3.835866 4.691220 2.520963 6.028078 5.880139 4.782354 1.524379 4.696425 7.113574 0.000000 6.713935 1.470409 2.661812 5.962479 4.918407 7.391245 4.235284 3.688205 5.703539 7.981667 5.498355 2.419519 9.459961 0.000000 7.117070 2.348320 4.126752 6.833579 5.996657 8.306177 4.757127 4.656561 6.276545 8.917964 6.787853 3.644715 10.426150 1.513617 0.000000 2.568931 6.593782 6.435539 2.107711 3.426281 1.118017 4.111226 4.361418 2.676492 2.189058 4.097550 5.771977 2.793099 8.019058 8.797150 0.000000 3.862305 6.378369 5.623719 2.126116 2.793300 1.111450 4.450295 4.071550 3.404858 2.196690 2.817575 5.277393 2.756779 7.670625 8.703587 1.793626 0.000000 2.883864 2.778560 4.111583 3.138329 3.133624 4.519750 1.109685 2.179998 2.185867 5.489302 4.510705 2.942127 6.879333 4.151771 4.463417 4.667244 5.065756 0.000000 2.885553 2.773831 4.104383 3.151797 3.139070 4.505073 1.109361 2.180598 2.187696 4.988882 4.519926 2.937390 6.475316 4.144295 4.458518 4.809507 5.277504 1.769843 0.000000 3.297154 6.618446 6.406196 2.749190 3.700738 2.178441 4.393904 4.534225 3.245747 1.109836 4.269857 5.808616 2.170574 7.970229 8.762157 2.517743 3.109732 5.345063 4.594582 0.000000 4.342700 6.335363 5.535441 2.730426 3.080344 2.186870 4.650839 4.196863 3.821196 1.107268 3.042486 5.255691 2.171160 7.550736 8.595076 3.110911 2.585209 5.645728 5.003743 1.766240 0.000000 5.135508 5.261759 3.817523 2.864477 2.153419 3.012841 4.431362 3.315901 4.176005 3.060306 1.100292 3.941287 4.042634 6.259633 7.545510 4.124458 2.797315 5.278386 4.998505 3.807255 2.280622 0.000000 5.170507 5.162812 3.714210 2.906000 2.147232 3.157862 4.397765 3.260803 4.194214 3.938060 1.101256 3.847966 4.804895 6.145700 7.432765 4.073336 2.542851 4.928783 5.261123 4.774250 3.571571 1.775785 0.000000 5.632260 4.115260 2.262034 3.451173 2.138814 4.163006 4.174320 2.721038 4.484016 4.597797 1.113983 2.739644 5.721224 4.880014 6.282203 5.176865 3.921120 4.803199 4.784028 5.198651 3.919960 1.779394 1.773781 0.000000 4.695329 8.644235 8.172470 4.170612 5.248964 2.789655 6.297313 6.369770 4.904841 2.183561 5.443403 7.696699 1.097255 10.018601 10.890223 2.604676 3.104400 7.051424 6.762835 2.538604 3.095946 4.932168 5.463496 6.517406 0.000000 5.566404 8.736338 8.033542 4.656563 5.412488 3.482967 6.711550 6.548520 5.535243 2.173581 5.355206 7.715622 1.097318 10.006652 10.971424 3.793871 3.776947 7.637878 7.020979 2.505201 2.507461 4.549965 5.585073 6.294846 1.763868 0.000000 5.485846 8.435941 7.514693 4.163301 4.836681 2.799521 6.485589 6.140108 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2.684630 5.291116 5.015143 3.957477 2.492241 0.000000 5.180821 5.245630 3.767975 2.883422 2.159806 3.122550 4.407070 3.296309 4.158368 4.039953 1.107014 3.904038 4.923056 6.246299 7.577397 3.965327 2.456956 4.941791 5.277993 4.853638 3.748712 1.782684 0.000000 5.671692 4.182439 2.283184 3.433141 2.131794 4.150513 4.190920 2.739349 4.468756 4.742257 1.100033 2.772993 5.891870 4.960154 6.397934 5.113185 3.841174 4.832128 4.822428 5.341071 4.142514 1.799725 1.792276 0.000000 4.552400 8.722475 8.300485 4.184679 5.322751 2.814697 6.267501 6.428776 4.824060 2.197747 5.557635 7.786300 1.105831 10.127987 11.049436 2.600083 3.147627 6.962665 6.716952 2.544297 3.110283 5.064690 5.517388 6.631591 0.000000 5.438451 8.902543 8.269319 4.704080 5.559960 3.518067 6.735558 6.683597 5.483227 2.195414 5.568704 7.899496 1.104335 10.214538 11.212305 3.801798 3.812091 7.619246 7.018589 2.532951 2.528831 4.781785 5.752894 6.528510 1.784535 0.000000 5.412839 8.573455 7.680513 4.200546 4.946238 2.823452 6.509807 6.245204 5.268914 2.202172 4.692209 7.432394 1.106523 9.862884 10.976052 3.172834 2.610173 7.284695 7.054246 3.112849 2.554829 4.021107 4.566826 5.706514 1.788038 1.785635 0.000000 7.291629 2.119515 2.666083 6.297405 5.161378 7.681304 4.794766 4.045252 6.199768 8.497941 5.592533 2.704455 9.944455 1.105413 2.200137 8.265357 7.793984 4.640063 4.958657 8.592627 8.134431 6.457695 6.102189 4.882971 10.444475 10.601662 10.070553 0.000000 7.283852 2.119378 2.674961 6.295718 5.162116 7.669083 4.791311 4.045286 6.194362 8.177505 5.602806 2.708509 9.671514 1.105468 2.199945 8.363048 7.912553 4.965635 4.626184 8.157872 7.676330 6.229094 6.378961 4.875212 10.272363 10.166292 9.896498 1.786913 0.000000 8.421111 3.394860 4.863633 7.988199 7.056860 9.447604 5.999491 5.747091 7.528543 10.114062 7.746400 4.590637 11.636268 2.166466 1.105416 9.939317 9.776550 5.745722 5.734943 9.965006 9.787103 8.498703 8.391644 7.117244 12.085602 12.195515 11.941851 2.548555 2.548209 0.000000 7.094464 2.677926 4.662297 6.951014 6.221244 8.408046 4.810753 4.863555 6.312799 8.947567 7.147545 4.015932 10.487461 2.179655 1.103635 8.848023 8.905474 4.668069 4.306916 8.650033 8.686769 7.797144 7.901944 6.709518 10.891564 10.985847 10.925083 3.114930 2.550386 1.790866 0.000000 7.102847 2.678231 4.657354 6.952906 6.220952 8.419581 4.814553 4.863838 6.318486 9.242120 7.139768 4.013420 10.740416 2.179576 1.103623 8.755997 8.800498 4.319968 4.663039 9.062151 9.095024 7.981505 7.680220 6.715402 11.054658 11.390871 11.083586 2.550431 3.114758 1.790849 1.789492 0.000000 1.2836949 0.2672610 0.2304259 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= 179 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6905 LenP2D= 22633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.513185591891 -708.631724278263 -0.118538686372 -708.714420555027 -0.082696276764 -708.214909479767 0.499511075260 -708.870885609298 -0.655976129531 -708.903663009266 -0.032777399967 -708.906723033429 -0.003060024163 -708.907074097629 -0.000351064200 -708.907090423320 -0.000016325692 -708.907092498740 -0.000002075419 -708.907137102435 -0.000044603696 -708.907137279927 -0.000000177492 -708.907137344736 -0.000000064809 -708.907137515976 -0.000000171240 -708.907137525566 -0.000000009590 -708.907137525874 -0.000000000308 -708.907137526009 -0.000000000135 -708.907137526001 0.000000000009 -708.907137526 18 7.061176255836e+02 -3.677702344341e+03 1.251311282299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60159829e-01 -6.00333431e-01 -6.45129105e-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 29 30 31 32 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040846483 0.067820524 0.001664439 0.001542392 0.022580083 -0.000850972 0.009986090 -0.071331582 0.001001369 0.003627996 -0.002244246 0.001814532 -0.002054726 0.013629465 -0.000368000 0.005928095 0.007063724 0.003876927 0.007289823 0.002311941 -0.000896693 0.002868321 0.003336443 -0.000707745 0.025827792 -0.066656357 0.001272829 0.001897003 0.002555234 -0.004716889 0.006475594 -0.022813038 -0.000405105 -0.016766250 0.041523388 0.000622715 -0.006215087 -0.000797584 -0.004210944 -0.001447520 0.002149811 0.000122382 0.006926073 0.003874825 -0.000915482 0.004664929 -0.004959276 -0.003845368 0.001387176 0.001610122 -0.002847459 -0.003247743 0.000304678 -0.001783880 -0.002603875 0.000439697 0.002363482 0.000237023 -0.000313328 0.003000561 0.000090817 -0.000689294 0.001608241 -0.004230676 0.000771645 -0.001471950 -0.003422236 0.000655508 0.003411157 -0.004784898 0.007413809 0.000967432 -0.001986021 0.004753292 0.002714627 -0.002218016 -0.001178367 -0.004471795 -0.000084143 -0.005453063 0.004299273 0.003632054 -0.002201966 -0.001358656 0.003883552 -0.002173413 0.000538888 0.005719725 -0.002022175 -0.000642410 -0.001521381 -0.000080309 -0.003940188 -0.000555397 0.000119809 0.004154680 0.071331582 0.014670028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.919132804307 -708.919148875301 -0.000016070995 -708.919148642360 0.000000232941 -708.919148925535 -0.000000283175 -708.919148937026 -0.000000011491 -708.919148939740 -0.000000002714 -708.919148940081 -0.000000000341 -708.919148940128 -0.000000000047 -708.919148940087 0.000000000041 -708.919148940 9 7.054998929330e+02 -3.654709759526e+03 1.240165682504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793550 -18.750123 -18.745363 -14.055368 -10.019474 -10.009806 -9.973677 -9.950034 -9.946261 -9.918944 -9.918094 -9.907723 -9.907551 -9.894750 -9.892522 -0.990844 -0.964330 -0.913579 -0.894977 -0.762697 -0.712718 -0.705734 -0.693777 -0.639709 -0.624184 -0.585023 -0.555566 -0.551627 -0.516843 -0.482706 -0.445217 -0.441380 -0.437361 -0.425299 -0.418049 -0.400251 -0.390921 -0.389871 -0.383394 -0.373380 -0.363691 -0.357769 -0.352836 -0.348423 -0.345296 -0.342341 -0.334215 -0.325176 -0.316214 -0.311633 -0.300006 -0.294722 -0.279634 -0.245071 -0.225944 -0.210353 -0.195646 -0.080358 -0.029775 0.041158 0.059389 0.070236 0.077302 0.091859 0.094634 0.099661 0.108072 0.110664 0.117180 0.125776 0.129192 0.142421 0.155909 0.156949 0.160277 0.165363 0.166098 0.170172 0.172109 0.184549 0.185617 0.192396 0.193052 0.203095 0.203667 0.207868 0.212517 0.229913 0.238479 0.239644 0.256428 0.260368 0.265517 0.273667 0.273795 0.278692 0.281756 0.295056 0.302675 0.306676 0.317961 0.326700 0.339342 0.356795 0.362726 0.369470 0.374661 0.380982 0.390696 0.399487 0.416380 0.425068 0.428198 0.440020 0.458761 0.465976 0.490949 0.508255 0.514069 0.516563 0.526559 0.537221 0.574135 0.585629 0.642450 0.681623 0.695033 0.723218 0.733333 0.743367 0.788394 0.811537 0.829360 0.848689 0.856556 0.858530 0.870902 0.878196 0.898231 0.905486 0.936748 0.952481 0.977138 0.990694 1.021829 1.027114 1.040313 1.058670 1.066682 1.071618 1.082519 1.084856 1.090944 1.112723 1.117925 1.131526 1.168311 1.187350 1.197414 1.241459 1.261108 1.286283 1.300960 1.355652 1.428891 1.502381 1.672019 1.691850 1.759925 22.331510 22.444397 22.495576 22.497885 22.570215 22.593261 22.622460 22.626445 22.644538 22.645907 22.749614 31.496329 41.523285 41.549161 41.567290 29.115896 29.117286 29.117391 22.044546 15.956382 15.956914 15.956347 15.959759 15.958298 15.953030 15.954532 15.958416 15.954942 15.957718 15.956626 2.466364 2.402765 2.792342 2.110472 1.531411 1.512058 1.520812 1.518743 1.558708 1.580518 1.670615 1.546136 1.416317 1.512308 1.550983 1.639989 1.280787 1.064985 1.090545 1.282010 1.504812 1.424817 1.623614 1.056084 1.540673 1.415360 1.666353 1.398554 1.283586 1.399515 1.350719 1.478498 1.390340 1.247535 1.353045 1.097522 2.109816 1.549430 2.259586 2.394883 2.426904 1.811351 1.933524 2.137277 2.014190 2.053740 1.246947 1.266525 1.176307 1.214940 1.107638 1.158968 1.278194 1.490810 1.103866 1.317675 1.138485 1.170714 1.457925 1.362855 1.175626 1.101229 1.307891 1.429330 1.295150 1.623372 1.228651 1.386004 1.765631 1.338808 1.495031 1.677793 1.288487 1.597884 1.400145 1.167514 1.455974 1.005856 1.491660 1.541438 1.860338 1.794316 1.585385 1.585526 1.787075 1.922775 2.154580 2.007678 1.563100 1.648481 2.040584 1.435473 1.856808 2.243519 2.442618 1.958110 1.572835 2.169040 2.509133 2.323189 2.126753 1.702103 2.865655 1.975974 2.105393 2.634415 2.335143 2.965460 1.951488 2.120960 2.348874 2.380158 2.619553 2.464117 2.573004 2.653628 2.583027 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85917 0.97598 0.85061 1.22342 1.12698 1.02608 0.36422 0.29101 0.37306 1.13242 0.85927 0.94992 0.90764 0.98044 1.17108 1.25844 0.17510 0.37864 0.47188 1.13251 0.85919 0.97144 0.86384 1.28544 1.04489 1.04931 0.44473 0.23113 0.40214 1.15924 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-5.4396 -5.6973 3.4088 3.6188 0.5896 4.0081 -4577.9040 -1082.0032 -227.2609 -22.0244 -20.2966 68.1540 -3.8277 -1.4186 3.2039 -1080.8416 -859.1632 -188.4730 4.2205 -0.5493 -10.5144 0 -708.9191489 6.766E-9 2.165E-5 9.924043,-10.4467785,0.5227355,10.5507084,-0.8189114,-0.9070853 C01 [X(C11H17N1O3)] -0.2140647 -0.6745569 -0.0441696 @ -0.000021416 0.000010989 0.000014353 -0.000001176 0.000014899 0.000016307 0.000024978 -0.000058637 0.000036414 -0.000015890 -0.000095227 0.000000863 -0.000027987 0.000054918 0.000037626 0.000035340 0.000024644 -0.000018818 0.000022769 -0.000037722 0.000028282 -0.000000118 0.000006362 0.000000720 0.000029666 0.000042738 -0.000060962 -0.000008558 0.000000072 0.000001033 0.000011671 -0.000023436 -0.000001246 -0.000025147 0.000051992 -0.000081712 0.000002648 0.000002370 -0.000007342 0.000008751 -0.000005313 0.000010392 -0.000000937 0.000016462 -0.000000216 -0.000010852 0.000001906 0.000005316 -0.000003493 0.000001775 -0.000001460 0.000002476 0.000008514 -0.000001671 -0.000008811 0.000002660 -0.000002524 0.000002031 -0.000000875 -0.000000212 0.000002008 -0.000003035 0.000002265 -0.000006722 0.000000192 0.000007163 -0.000005479 0.000009226 0.000007868 -0.000004397 0.000007907 0.000004294 -0.000001553 -0.000000797 -0.000000857 0.000002365 -0.000001507 0.000000543 -0.000003026 0.000001755 0.000003266 0.000001819 -0.000003139 0.000001563 0.000000298 -0.000005203 0.000000474 -0.000002138 -0.000012208 0.000001090 0.000000985 -0.000007883 -0.000000335 -0.000000106 -0.000004399 -0.000002476 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,14,6,7,5,8,9,12,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:32O1OO1NC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s1s4s7;s6;s5;s2s3s8;s10;s2;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245449 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:13,15,11,10,14,6,7,5,8,9,12,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:32O1OO1NC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s1s4s7;s6;s5;s2s3s8;s10;s2;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7444.inp" -scrdir="/scratch/" chk=000245449-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 000245449 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000022 0.035750 0.011086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.1250565871 184 428 184 57 57 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,14,6,7,5,8,9,12,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:32O1OO1NC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s1s4s7;s6;s5;s2s3s8;s10;s2;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339493 0.000000 6.080824 2.340898 0.000000 2.369408 4.601821 4.416156 0.000000 3.541804 3.687578 3.050144 1.416372 0.000000 2.914871 6.055462 5.618707 1.472562 2.584438 0.000000 2.524987 2.816432 3.828275 2.362034 2.365202 3.781202 0.000000 3.635899 2.353484 2.447031 2.292162 1.386067 3.718257 1.516618 0.000000 1.257844 4.289717 4.834901 1.421137 2.340797 2.529598 1.530768 2.397954 0.000000 3.601667 6.776461 6.282827 2.520479 3.434836 1.548229 4.582844 4.521251 3.381932 0.000000 4.879801 4.563796 3.094191 2.539001 1.500275 3.076207 3.840096 2.608136 3.757775 3.739116 0.000000 5.023449 1.411430 1.265212 3.703167 2.533078 5.071138 2.637900 1.457270 3.816816 5.798712 3.190587 0.000000 4.721308 8.281461 7.656838 3.875032 4.809541 2.553091 6.041494 5.987089 4.729744 1.542954 4.861201 7.256748 0.000000 6.825918 1.490933 2.734914 6.015883 4.968035 7.444401 4.305457 3.728250 5.778836 8.128129 5.582841 2.454780 9.626879 0.000000 7.319062 2.422272 4.229843 6.963486 6.109721 8.430912 4.914328 4.763893 6.444970 9.113131 6.922086 3.732027 10.636857 1.525645 0.000000 2.547682 6.586728 6.422339 2.080226 3.389803 1.105424 4.060049 4.332314 2.616315 2.177743 4.053984 5.748820 2.792484 8.026758 8.887369 0.000000 3.882486 6.398776 5.606481 2.110440 2.764451 1.105181 4.432502 4.062486 3.369920 2.193902 2.749287 5.268728 2.793093 7.700982 8.808167 1.790496 0.000000 2.888476 2.855603 4.213759 3.120366 3.134075 4.476805 1.104949 2.198521 2.176819 5.467073 4.546358 3.004502 6.852107 4.256831 4.659898 4.571073 5.049169 0.000000 2.886872 2.847492 4.212345 3.127314 3.139375 4.466715 1.104818 2.199843 2.177899 4.971156 4.560149 3.002287 6.465067 4.246652 4.649934 4.756059 5.236661 1.766805 0.000000 3.132775 6.712011 6.565592 2.749957 3.787150 2.170319 4.366748 4.607092 3.149698 1.105764 4.409857 5.919521 2.185112 8.098063 8.937827 2.498483 3.093424 5.269895 4.548213 0.000000 4.283757 6.514944 5.763414 2.774895 3.238991 2.186017 4.704489 4.346571 3.792971 1.107468 3.259067 5.445295 2.185520 7.762057 8.843632 3.093593 2.555115 5.686845 5.026066 1.779413 0.000000 5.151807 5.334780 3.862158 2.841179 2.163860 2.994585 4.441473 3.347949 4.145095 3.203908 1.105811 3.989239 4.216155 6.347707 7.679340 4.080163 2.684630 5.291116 5.015143 3.957477 2.492241 0.000000 5.180821 5.245630 3.767975 2.883422 2.159806 3.122550 4.407070 3.296309 4.158368 4.039954 1.107014 3.904038 4.923056 6.246299 7.577397 3.965326 2.456957 4.941791 5.277993 4.853638 3.748712 1.782684 0.000000 5.671692 4.182439 2.283185 3.433141 2.131793 4.150513 4.190920 2.739349 4.468755 4.742257 1.100033 2.772993 5.891870 4.960154 6.397934 5.113184 3.841174 4.832128 4.822428 5.341070 4.142514 1.799724 1.792275 0.000000 4.552400 8.722474 8.300485 4.184679 5.322750 2.814696 6.267500 6.428775 4.824059 2.197746 5.557634 7.786299 1.105831 10.127986 11.049435 2.600083 3.147626 6.962664 6.716952 2.544297 3.110283 5.064690 5.517388 6.631590 0.000000 5.438450 8.902543 8.269320 4.704080 5.559959 3.518067 6.735557 6.683597 5.483226 2.195414 5.568704 7.899495 1.104335 10.214538 11.212305 3.801797 3.812091 7.619246 7.018589 2.532950 2.528831 4.781784 5.752894 6.528509 1.784535 0.000000 5.412839 8.573455 7.680514 4.200546 4.946237 2.823452 6.509807 6.245204 5.268914 2.202172 4.692209 7.432394 1.106523 9.862884 10.976052 3.172834 2.610172 7.284695 7.054246 3.112849 2.554829 4.021108 4.566826 5.706514 1.788038 1.785635 0.000000 7.291629 2.119515 2.666083 6.297405 5.161378 7.681304 4.794766 4.045252 6.199767 8.497941 5.592532 2.704455 9.944454 1.105413 2.200137 8.265356 7.793984 4.640063 4.958657 8.592627 8.134430 6.457694 6.102189 4.882971 10.444474 10.601661 10.070553 0.000000 7.283852 2.119378 2.674961 6.295718 5.162117 7.669084 4.791311 4.045287 6.194362 8.177506 5.602806 2.708509 9.671514 1.105469 2.199945 8.363048 7.912554 4.965636 4.626184 8.157872 7.676330 6.229094 6.378962 4.875213 10.272363 10.166292 9.896499 1.786914 0.000000 8.421112 3.394861 4.863633 7.988199 7.056861 9.447604 5.999491 5.747092 7.528543 10.114063 7.746400 4.590638 11.636269 2.166467 1.105417 9.939317 9.776551 5.745722 5.734943 9.965007 9.787104 8.498703 8.391645 7.117245 12.085602 12.195515 11.941852 2.548555 2.548209 0.000000 7.094464 2.677926 4.662296 6.951014 6.221244 8.408046 4.810753 4.863556 6.312798 8.947567 7.147545 4.015932 10.487461 2.179655 1.103634 8.848022 8.905474 4.668069 4.306916 8.650033 8.686769 7.797143 7.901944 6.709518 10.891563 10.985847 10.925083 3.114929 2.550386 1.790866 0.000000 7.102847 2.678231 4.657354 6.952906 6.220952 8.419581 4.814554 4.863838 6.318486 9.242120 7.139767 4.013420 10.740416 2.179576 1.103623 8.755997 8.800499 4.319968 4.663039 9.062151 9.095024 7.981505 7.680220 6.715402 11.054658 11.390870 11.083586 2.550431 3.114757 1.790849 1.789492 0.000000 C11H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:13,15,11,10,14,6,7,5,8,9,12,4,1,3,2/CRV:8.3,9.3,10.3,11.3,13.1,14.1/rA:32O1OO1NC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5s7;s1s4s7;s6;s5;s2s3s8;s10;s2;s14;s6;s6;s7;s7;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2836949 0.2672610 0.2304259 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= 7750 NPrTT= 39147 LenC2= 6905 LenP2D= 22633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.523533831185 -708.629131378049 -0.105597546863 -708.692702494186 -0.063571116138 -708.195996061112 0.496706433074 -708.890424397865 -0.694428336753 -708.911702333896 -0.021277936030 -708.918411165997 -0.006708832102 -708.919118752238 -0.000707586241 -708.919136543718 -0.000017791480 -708.919140152888 -0.000003609171 -708.919148364180 -0.000008211291 -708.919148395496 -0.000000031316 -708.919148577175 -0.000000181679 -708.919148707551 -0.000000130376 -708.919148722875 -0.000000015324 -708.919148723036 -0.000000000161 -708.919148723197 -0.000000000161 -708.919148723232 -0.000000000035 -708.919148723 18 7.054999079032e+02 -3.654709800393e+03 1.240165687180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023860. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 4.07D+02 1.68D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 1.67D+02 3.26D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 3.63D-01 4.93D-02. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 2.01D-04 1.37D-03. 55 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 1.71D-08 1.14D-05. 6 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 6.08D-13 7.61D-08. 2 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 3.35D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 447 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.064 2.066 137.155 -5.347 1.516 89.224 331.408 25.772 271.912 -17.207 2.894 144.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587.400S Thu Feb 1 12:47:46 2018 -18.79355 -18.75012 -18.74536 -14.05537 -10.01947 -10.00981 -9.97368 -9.95003 -9.94626 -9.91895 -9.91810 -9.90772 -9.90755 -9.89475 -9.89252 -0.99084 -0.96433 -0.91358 -0.89498 -0.76270 -0.71272 -0.70573 -0.69378 -0.63971 -0.62418 -0.58502 -0.55557 -0.55163 -0.51684 -0.48271 -0.44522 -0.44138 -0.43736 -0.42530 -0.41805 -0.40025 -0.39092 -0.38987 -0.38339 -0.37338 -0.36369 -0.35777 -0.35284 -0.34842 -0.34530 -0.34234 -0.33422 -0.32518 -0.31621 -0.31163 -0.30001 -0.29472 -0.27963 -0.24507 -0.22594 -0.21035 -0.19565 -0.08036 -0.02978 0.04116 0.05939 0.07024 0.07731 0.09186 0.09463 0.09966 0.10807 0.11067 0.11718 0.12577 0.12919 0.14242 0.15591 0.15695 0.16028 0.16537 0.16610 0.17017 0.17211 0.18455 0.18562 0.19240 0.19305 0.20309 0.20367 0.20787 0.21252 0.22991 0.23848 0.23965 0.25643 0.26037 0.26551 0.27367 0.27380 0.27869 0.28176 0.29505 0.30267 0.30667 0.31796 0.32671 0.33934 0.35680 0.36273 0.36947 0.37465 0.38098 0.39069 0.39949 0.41638 0.42506 0.42821 0.44003 0.45876 0.46598 0.49094 0.50826 0.51407 0.51657 0.52656 0.53722 0.57414 0.58563 0.64245 0.68163 0.69503 0.72322 0.73334 0.74337 0.78840 0.81154 0.82936 0.84869 0.85656 0.85853 0.87090 0.87820 0.89823 0.90549 0.93674 0.95248 0.97714 0.99069 1.02183 1.02712 1.04031 1.05867 1.06668 1.07162 1.08252 1.08486 1.09094 1.11272 1.11792 1.13153 1.16831 1.18735 1.19741 1.24146 1.26110 1.28628 1.30096 1.35566 1.42889 1.50238 1.67202 1.69185 1.75993 22.33151 22.44440 22.49558 22.49788 22.57022 22.59326 22.62246 22.62644 22.64454 22.64591 22.74961 31.49633 41.52328 41.54916 41.56729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.223052 -0.284824 -0.284621 -0.210164 0.314396 -0.345353 -0.588362 0.037674 0.145550 -0.355706 -0.785313 0.149642 -0.676359 -0.213160 -0.675451 0.245523 0.211549 0.274744 0.273597 0.235916 0.200628 0.234080 0.237602 0.311457 0.219609 0.225817 0.207497 0.225324 0.224931 0.210155 0.228267 0.228407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.223052 -0.284824 -0.284621 -0.210164 0.314396 0.111719 -0.040021 0.037674 0.145550 0.080838 -0.002173 0.149642 -0.023435 0.237094 -0.008622 0.00000 2.22937922e-01 -6.71005931e-01 5.32942857e-02 2.08063623e+02 2.06563408e+00 1.37155448e+02 -5.34690212e+00 1.51579688e+00 8.92237024e+01 -9.6621 -0.0007 0.0004 0.0008 1.1163 5.1456 32.9112 42.5392 59.3226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5489 42.1527 59.2463 74.5312 84.5097 94.3394 99.9212 143.6956 166.1694 175.6750 210.7595 222.8328 248.0384 267.5288 274.2770 280.4718 296.4394 335.5922 358.2043 414.7327 437.2368 509.3180 567.7475 605.4447 622.3481 702.1437 710.5065 732.6865 742.5160 799.2215 800.7966 838.7514 875.8906 889.7404 934.5265 981.4708 1014.1145 1037.6505 1046.9862 1049.7445 1087.0554 1109.1066 1111.6711 1118.2476 1133.5769 1136.4014 1158.7392 1207.6816 1219.5407 1247.1795 1272.9360 1302.1065 1315.0030 1328.2052 1356.6920 1367.6776 1391.1343 1395.0059 1400.4217 1402.0093 1417.2207 1447.3375 1463.4894 1468.5629 1473.8777 1474.6940 1477.3621 1484.4612 1487.7609 1489.1653 1596.6584 1628.7640 1656.9066 2977.6890 2978.7260 2990.3423 2994.2595 3006.0829 3009.7913 3020.2045 3040.6397 3054.8103 3062.7451 3066.9662 3068.0551 3082.3062 3084.0992 3090.5348 3104.6105 3116.0720 3.7193 3.4624 2.4662 1.7088 4.8102 3.9364 3.1460 3.5218 1.4109 1.6162 1.1775 3.4910 1.3023 3.4065 3.4391 2.5921 2.4749 4.6717 5.0992 5.6415 4.9053 2.5926 4.4272 3.7981 4.5180 7.0133 5.1932 5.0093 1.1549 1.2756 2.4935 2.0471 1.7047 1.8068 2.4553 2.7006 1.9190 3.1416 3.0702 1.5577 4.9734 2.2100 2.2168 1.1689 3.6811 1.4663 2.3129 1.8715 2.2100 1.1349 1.4422 1.3267 1.4677 2.2891 1.5625 1.7368 1.3360 1.6432 1.4908 1.4002 1.1091 1.0814 1.0405 1.1501 1.0529 1.0581 1.0467 1.0605 1.0713 1.0683 11.0288 7.1301 11.4729 1.0363 1.0387 1.0614 1.0359 1.0581 1.0592 1.0621 1.0992 1.0963 1.1064 1.1023 1.0990 1.1023 1.1009 1.0985 1.1022 1.0984 0.0023 0.0036 0.0051 0.0056 0.0202 0.0206 0.0185 0.0428 0.0230 0.0294 0.0308 0.1021 0.0472 0.1436 0.1524 0.1201 0.1281 0.3100 0.3855 0.5717 0.5525 0.3962 0.8408 0.8203 1.0310 2.0371 1.5446 1.5844 0.3752 0.4801 0.9421 0.8485 0.7705 0.8427 1.2634 1.5328 1.1628 1.9930 1.9829 1.0113 3.4627 1.6017 1.6141 0.8612 2.7870 1.1157 1.8297 1.6082 1.9366 1.0401 1.3769 1.3253 1.4953 2.3793 1.6945 1.9141 1.5234 1.8841 1.7226 1.6216 1.3125 1.3347 1.3130 1.4614 1.3475 1.3558 1.3460 1.3769 1.3972 1.3958 16.5655 11.1446 18.5575 5.4134 5.4301 5.5922 5.4719 5.6337 5.6531 5.7081 5.9876 6.0279 6.1147 6.1089 6.0953 6.1704 6.1694 6.1820 6.2595 6.2837 1.2279 0.1143 0.0984 0.0872 3.6924 0.7023 0.0600 5.9873 4.8392 1.7019 0.1285 7.3903 3.7288 1.5532 1.8851 2.4867 4.9906 1.2465 13.1073 2.4428 5.4329 1.0011 18.9541 1.9511 1.2293 14.3589 22.3817 5.7135 16.5472 4.7254 11.6232 0.9595 23.0535 8.6776 1.9972 127.3733 27.4406 285.3980 5.1452 3.8492 46.8216 11.1223 4.8591 0.9702 124.7504 5.4252 30.5089 308.0076 87.3222 0.0022 28.6021 6.0956 38.0746 43.0111 40.8664 10.4066 49.9200 29.1959 99.2103 69.9178 21.9606 43.2334 12.0672 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