Gaussian 09 GINC-KIMIK2030 CBGUSER 000103386 EM64L-G09RevD.01 29-Jul-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 138.1024 0 1 AuxInfo=1/0/N:11,9,8,6,7,10,4,3,5,2,1/CRV:2.3,3.3,6.3,10.2/rA:24ON2CCCCCC3C3C3CHHHHHHHHHHHHH/rB:s1;;;s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15344.inp" -scrdir="/scratch/" chk=000103386.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 2 24 10 5 6 8 12 6 7 9 13 7 10 14 15 16 17 18 9 19 20 11 21 22 23 1.3969 0.972 1.2958 1.5531 1.5342 1.5126 1.0912 1.5308 1.5455 1.5101 1.0903 1.5641 1.4971 1.0968 1.0949 1.0978 1.0958 1.096 1.3412 1.0782 1.0782 1.5009 1.0939 1.0937 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 15 4 4 4 5 5 17 3 3 9 4 4 8 2 2 5 10 10 10 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 24 10 6 8 12 8 12 12 7 9 13 9 13 13 7 10 14 10 14 14 4 15 16 15 16 16 5 17 18 17 18 18 9 19 19 8 20 20 5 11 11 21 22 23 22 23 23 101.583 111.4023 102.0025 107.2834 117.6778 98.6937 114.8108 114.0951 101.0816 99.0085 115.4086 108.1296 116.0764 115.0032 101.9896 111.1112 111.8699 112.4226 111.159 108.2632 93.6013 114.1774 113.3196 113.1524 113.3505 108.7433 102.9777 111.9882 110.3355 111.242 111.8967 108.3816 107.1917 126.2067 126.4984 107.1777 126.2574 126.4933 123.2966 120.1739 116.5294 110.303 110.7569 109.9091 107.6912 109.8093 108.3205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 24 1 1 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 7 7 13 13 3 3 3 10 10 10 14 14 14 3 3 7 7 14 14 3 3 19 19 2 2 2 5 5 5 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 2 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 10 5 11 7 10 14 7 10 14 7 10 14 4 15 16 4 15 16 4 15 16 9 19 9 19 9 19 3 15 16 3 15 16 3 15 16 5 17 18 5 17 18 5 17 18 8 20 8 20 8 20 4 17 18 4 17 18 4 17 18 2 11 2 11 2 11 4 20 4 20 21 22 23 21 22 23 179.9571 179.9978 0.0952 -34.6276 85.3716 -153.5003 68.5511 -171.4497 -50.3216 -161.2079 -41.2086 79.9194 56.8696 -60.5235 174.2308 -52.9937 -170.3868 64.3675 -174.7079 67.899 -57.3468 -70.3843 106.1036 35.1549 -148.3573 157.3905 -26.1217 -57.7302 60.5142 -175.0656 52.885 171.1293 -64.4504 176.1891 -65.5665 58.8537 37.7032 157.3089 -81.8717 -65.7128 53.8928 174.7123 163.3384 -77.056 43.7635 -34.5949 148.3313 70.2784 -106.7954 -158.1879 24.7383 -1.8233 -121.9439 116.6652 -120.8984 118.981 -2.4099 117.5523 -2.5682 -123.9591 3.3139 -176.7802 116.9049 -63.1892 -119.9087 59.9972 -0.4167 176.6482 -176.8913 0.1736 56.6908 175.8166 -64.5278 -123.2182 -4.0923 115.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4138 LenP2D= 14873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.60D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00314 0.00543 0.01206 0.01217 0.01450 0.01739 0.01764 0.02428 0.02601 0.03419 0.04216 0.04372 0.04558 0.04665 0.04772 0.05067 0.05263 0.05435 0.05764 0.05909 0.06663 0.06727 0.07084 0.07276 0.07689 0.08023 0.09507 0.11295 0.11751 0.13004 0.15373 0.15796 0.15975 0.16026 0.16099 0.16683 0.17784 0.21202 0.23498 0.23998 0.24864 0.25191 0.25548 0.26639 0.28127 0.28849 0.31356 0.32789 0.33884 0.34011 0.34143 0.34184 0.34237 0.34315 0.34341 0.34648 0.34743 0.34918 0.35763 0.36247 0.37972 0.46598 0.52872 0.55146 0.73671 RFO step: Lambda=-1.43081321D-08. 1 2 0.00089900 0.00000049 0.00000028 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.80135 1.87322 2.48692 2.99320 2.95009 2.89849 2.07494 2.94992 2.98322 2.90113 2.08042 2.99817 2.87615 2.09430 2.08565 2.08416 2.08470 2.08949 2.58087 2.06686 2.06690 2.86189 2.09022 2.08187 2.08871 1.77410 1.92008 1.76193 1.83779 1.98537 1.75260 2.04380 2.04455 1.74798 1.75334 2.05005 1.85864 1.98700 2.03043 1.78743 2.02072 1.91584 1.96378 1.91036 1.86431 1.63700 1.97274 1.96345 1.98813 1.96632 1.92260 1.79565 1.95764 1.92155 1.96075 1.93879 1.88904 1.87522 2.17820 2.22521 1.87105 2.18080 2.22701 2.04890 2.16261 2.07160 1.92472 1.93792 1.93118 1.90731 1.85045 1.91014 3.13738 3.13382 0.00602 -0.61206 1.53124 -2.64014 1.20507 -2.93482 -0.82301 -2.81654 -0.67324 1.43856 1.00900 -1.05060 3.04142 -0.87572 -2.93533 1.15670 -3.10912 1.11446 -1.07670 -1.24275 1.80291 0.58128 -2.65625 2.81419 -0.42334 -1.02612 1.02073 -3.05614 0.87710 2.92394 -1.15292 3.09680 -1.13954 1.06678 0.66475 2.77568 -1.40288 -1.15392 0.95701 3.06163 2.86825 -1.30401 0.80061 -0.58354 2.65157 1.23125 -1.81683 -2.81619 0.41892 -0.03215 -2.14096 2.02336 -2.21346 1.96092 -0.15795 1.99988 -0.10893 -2.22779 -0.03467 3.09387 2.01255 -1.14209 -2.17398 0.95457 0.00129 3.04613 -3.04100 0.00384 1.07554 -3.09089 -0.96617 -2.05209 0.06467 2.18939 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -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 0.00000 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 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00010 -0.00004 -0.00003 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 -0.00009 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00007 -0.00007 0.00006 0.00005 0.00004 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00005 0.00002 -0.00001 -0.00010 0.00006 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00002 0.00007 0.00002 0.00001 -0.00003 0.00002 -0.00010 0.00002 -0.00012 -0.00007 -0.00003 0.00001 -0.00005 -0.00003 0.00001 -0.00005 0.00002 0.00005 0.00000 0.00004 0.00004 0.00005 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00003 -0.00005 -0.00002 0.00004 -0.00003 -0.00003 0.00003 -0.00004 0.00000 0.00007 -0.00001 0.00000 0.00007 -0.00001 -0.00002 0.00006 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00008 0.00007 0.00005 -0.00002 -0.00004 -0.00007 -0.00014 0.00112 0.00107 0.00111 0.00106 0.00123 0.00118 0.00002 0.00000 -0.00001 -0.00004 -0.00078 -0.00076 -0.00086 -0.00073 -0.00071 -0.00081 0.00015 0.00002 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00007 0.00005 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00007 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00007 0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00002 0.00007 0.00022 -0.00020 0.00032 -0.00004 0.00002 -0.00008 -0.00005 0.00001 -0.00009 -0.00008 -0.00002 -0.00012 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00006 -0.00001 0.00005 -0.00003 0.00003 0.00000 0.00006 0.00002 0.00005 -0.00001 0.00002 0.00006 -0.00001 0.00003 0.00006 0.00000 -0.00005 -0.00007 -0.00011 -0.00003 -0.00005 -0.00010 -0.00004 -0.00006 -0.00011 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00005 0.00009 0.00011 0.00006 0.00010 0.00012 0.00005 0.00009 0.00010 0.00059 0.00009 0.00062 0.00012 0.00067 0.00018 0.00005 0.00006 -0.00002 -0.00001 0.00076 0.00069 0.00075 0.00129 0.00122 0.00128 0.00010 0.00000 -0.00002 0.00012 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00016 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00007 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00011 -0.00009 0.00012 0.00008 0.00000 0.00002 0.00007 0.00002 -0.00001 0.00003 -0.00011 0.00004 -0.00005 -0.00008 0.00005 0.00007 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00008 0.00001 -0.00003 -0.00009 0.00004 -0.00003 0.00024 -0.00032 0.00026 -0.00007 0.00003 -0.00013 -0.00008 0.00001 -0.00014 -0.00006 0.00003 -0.00012 0.00004 0.00002 0.00009 0.00004 0.00001 0.00009 0.00004 0.00001 0.00008 0.00000 0.00009 -0.00007 0.00002 -0.00004 0.00005 -0.00001 0.00008 -0.00006 0.00001 0.00010 -0.00004 0.00000 0.00010 -0.00004 -0.00005 0.00000 -0.00012 -0.00004 0.00002 -0.00010 -0.00006 -0.00001 -0.00013 -0.00004 -0.00002 -0.00007 -0.00006 -0.00004 -0.00003 0.00007 0.00008 0.00003 0.00013 0.00015 0.00010 0.00000 0.00002 -0.00004 0.00171 0.00116 0.00173 0.00118 0.00190 0.00136 0.00007 0.00005 -0.00003 -0.00005 -0.00002 -0.00006 -0.00011 0.00056 0.00052 0.00048 2.80146 1.87322 2.48691 2.99331 2.95005 2.89848 2.07492 2.94991 2.98326 2.90111 2.08042 2.99801 2.87618 2.09430 2.08567 2.08417 2.08469 2.08949 2.58087 2.06685 2.06690 2.86187 2.09022 2.08188 2.08870 1.77405 1.92005 1.76186 1.83781 1.98540 1.75261 2.04383 2.04454 1.74794 1.75333 2.05006 1.85867 1.98701 2.03043 1.78744 2.02060 1.91575 1.96390 1.91044 1.86431 1.63703 1.97281 1.96348 1.98812 1.96634 1.92249 1.79569 1.95759 1.92147 1.96079 1.93886 1.88902 1.87523 2.17821 2.22521 1.87105 2.18079 2.22702 2.04893 2.16257 2.07160 1.92481 1.93793 1.93115 1.90722 1.85050 1.91011 3.13762 3.13350 0.00627 -0.61213 1.53126 -2.64027 1.20499 -2.93481 -0.82315 -2.81660 -0.67321 1.43844 1.00905 -1.05058 3.04152 -0.87568 -2.93531 1.15679 -3.10908 1.11447 -1.07662 -1.24275 1.80300 0.58121 -2.65622 2.81415 -0.42329 -1.02613 1.02081 -3.05619 0.87710 2.92404 -1.15296 3.09680 -1.13944 1.06674 0.66470 2.77569 -1.40300 -1.15396 0.95703 3.06153 2.86819 -1.30401 0.80048 -0.58357 2.65155 1.23118 -1.81688 -2.81623 0.41889 -0.03209 -2.14088 2.02339 -2.21332 1.96106 -0.15785 1.99988 -0.10891 -2.22783 -0.03296 3.09504 2.01428 -1.14091 -2.17207 0.95593 0.00136 3.04618 -3.04103 0.00379 1.07553 -3.09095 -0.96627 -2.05153 0.06518 2.18986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.004963 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.902552e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 2 24 10 5 6 8 12 6 7 9 13 7 10 14 15 16 17 18 9 19 20 11 21 22 23 1.4824 0.9913 1.316 1.5839 1.5611 1.5338 1.098 1.561 1.5787 1.5352 1.1009 1.5866 1.522 1.1083 1.1037 1.1029 1.1032 1.1057 1.3657 1.0937 1.0938 1.5144 1.1061 1.1017 1.1053 -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 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 2 1 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 15 4 4 4 5 5 17 3 3 9 4 4 8 2 2 5 10 10 10 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 24 10 6 8 12 8 12 12 7 9 13 9 13 13 7 10 14 10 14 14 4 15 16 15 16 16 5 17 18 17 18 18 9 19 19 8 20 20 5 11 11 21 22 23 22 23 23 101.6486 110.0123 100.9514 105.2973 113.7534 100.4165 117.1014 117.1443 100.152 100.4587 117.4591 106.4923 113.8468 116.3352 102.4121 115.7786 109.7698 112.5162 109.4556 106.817 93.7935 113.0296 112.4976 113.9114 112.6616 110.1568 102.8833 112.1647 110.0967 112.3426 111.0846 108.2343 107.4422 124.8019 127.4953 107.2035 124.9507 127.598 117.3933 123.9084 118.6938 110.2784 111.0347 110.6483 109.2808 106.0232 109.4429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 24 1 1 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 6 6 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 7 7 13 13 3 3 3 10 10 10 14 14 14 3 3 7 7 14 14 3 3 19 19 2 2 2 5 5 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 2 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 10 5 11 7 10 14 7 10 14 7 10 14 4 15 16 4 15 16 4 15 16 9 19 9 19 9 19 3 15 16 3 15 16 3 15 16 5 17 18 5 17 18 5 17 18 8 20 8 20 8 20 4 17 18 4 17 18 4 17 18 2 11 2 11 2 11 4 20 4 20 21 22 23 21 22 179.7587 179.5545 0.3447 -35.0685 87.7335 -151.2689 69.0453 -168.1528 -47.1551 -161.3759 -38.574 82.4237 57.8117 -60.1952 174.2607 -50.1751 -168.1819 66.274 -178.1394 63.8537 -61.6904 -71.2042 103.2989 33.3051 -152.1918 161.2412 -24.2556 -58.7922 58.4835 -175.1037 50.2539 167.5296 -66.0577 177.4336 -65.2907 61.1221 38.0873 159.0349 -80.3793 -66.1147 54.8329 175.4186 164.3384 -74.7141 45.8717 -33.4342 151.9237 70.5457 -104.0964 -161.3556 24.0023 -1.8422 -122.6681 115.9299 -126.8218 112.3523 -9.0497 114.5847 -6.2412 -127.6432 -1.9865 177.2659 115.3104 -65.4372 -124.5596 54.6928 0.0739 174.5306 -174.2365 0.2202 61.6242 -177.0948 -55.3572 -117.576 3.705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,9,8,6,7,10,4,3,5,2,1/CRV:2.3,3.3,6.3,10.2/rA:24ON2CCCCCC3C3C3CHHHHHHHHHHHHH/rB:s1;;;s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.396854 0.000000 4.186509 2.792835 0.000000 5.374632 4.158657 2.234340 0.000000 3.662650 2.459719 1.553121 2.433224 0.000000 4.525652 3.256185 1.534221 1.530813 2.399388 0.000000 4.600860 3.542429 2.422344 1.545497 1.564070 2.375168 0.000000 5.659225 4.273481 1.512597 2.296909 2.469017 2.311565 2.868375 0.000000 6.230839 4.893680 2.299163 1.510130 2.860817 2.312537 2.474171 1.341239 0.000000 2.225157 1.295802 2.515614 3.533404 1.497066 3.111113 2.544365 3.806067 4.261247 0.000000 2.559920 2.426278 3.901707 4.471639 2.549720 4.389312 3.127638 5.016145 5.290051 1.500885 0.000000 3.939907 2.589866 1.091194 3.269498 2.275371 2.224758 3.429505 2.196889 3.245647 2.758523 4.231546 0.000000 6.083694 4.969879 3.273024 1.090290 3.433250 2.228090 2.249150 3.251538 2.204781 4.383612 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-0.18466 0.02473 0.04218 0.06908 -0.13593 0.06715 0.17462 0.12047 0.14483 -0.06255 0.19107 -0.00789 0.04147 0.06438 0.10811 -0.07427 0.23531 0.04717 -0.05697 -0.04650 -0.06569 0.19318 -0.13565 -0.04367 0.10212 0.01959 0.13865 0.02843 0.06426 0.06933 1.89844 -0.10990 -1.05857 -0.11799 0.05572 -0.08190 0.00747 0.11298 0.07603 -0.18081 -0.23238 -0.07454 -0.10997 0.01206 -0.01986 -0.03037 -0.05252 -0.12504 0.01441 0.22628 -0.17901 -0.27079 0.18839 -0.11000 0.11349 -0.02674 -0.01383 0.00559 -0.00746 -0.01801 -0.01880 0.01652 -0.00547 -0.00047 0.01124 -0.03735 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13242 0.85930 0.95887 0.92601 0.97137 1.13962 1.30925 0.26935 0.32499 0.51988 1.16003 0.82994 0.91570 0.78257 0.77721 1.14280 0.90375 -0.00679 0.28122 0.26965 1.17429 0.81406 0.72751 0.60668 0.87940 0.89939 0.86255 0.05926 0.19081 0.03870 1.17430 0.81410 0.72888 0.57753 0.87148 0.86516 0.90296 0.04611 0.04869 0.18214 1.17431 0.81399 0.72780 0.60024 0.85702 0.87012 0.90898 0.02547 0.06414 0.16716 1.17432 0.81407 0.72893 0.63334 0.91544 0.87537 0.87270 0.27789 0.15134 0.11274 1.17431 0.81416 0.72701 0.63195 0.87642 0.89540 0.88761 0.14722 0.16216 0.16970 1.17443 0.81401 0.75367 0.50816 0.86877 0.82913 0.90331 0.05803 0.16872 0.17603 1.17443 0.81407 0.75519 0.49473 0.90588 0.82784 0.86804 0.16627 0.16823 0.06509 1.17439 0.81399 0.77098 0.33582 0.91990 0.86863 0.77376 -0.00540 0.03165 0.19842 1.17415 0.81428 0.72668 0.69699 0.92864 0.89140 0.93561 0.18069 0.18498 0.24001 0.52007 0.20546 0.52341 0.22909 0.51898 0.21654 0.52060 0.23745 0.51709 0.22935 0.51934 0.25595 0.51867 0.24464 0.52130 0.23097 0.52125 0.23129 0.50858 0.23843 0.51573 0.25762 0.50876 0.24694 0.49462 0.13577 -0.1139 -0.5855 0.0600 0.5995 -65.0140 -62.9014 -64.1167 -3.8689 -1.0829 0.6113 -1.0033 1.1093 -0.1060 -3.8689 -1.0829 0.6113 -3.0884 13.8326 -2.7927 -13.7949 16.1551 2.6663 0.9747 3.7901 1.1756 -7.0022 -1560.1112 -431.9211 -265.0600 -117.8753 -24.7678 -44.2304 4.2970 -5.3968 -7.9258 -289.3991 -299.6870 -113.3779 14.4450 -12.7590 -0.2768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,8,6,7,10,4,3,5,2,1/CRV:2.3,3.3,6.3,10.2/rA:24ON2CCCCCC3C3C3CHHHHHHHHHHHHH/rB:s1;;;s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482413 0.000000 4.309885 2.828466 0.000000 5.528161 4.199461 2.279555 0.000000 3.728171 2.427242 1.583931 2.475120 0.000000 4.673595 3.299096 1.561118 1.561033 2.425991 0.000000 4.694925 3.529609 2.471096 1.578652 1.586563 2.407839 0.000000 5.778427 4.309952 1.533815 2.337172 2.478577 2.378136 2.894330 0.000000 6.371550 4.936383 2.339578 1.535210 2.885093 2.379865 2.495004 1.365738 0.000000 2.294501 1.316023 2.630994 3.646354 1.521993 3.244255 2.585163 3.880884 4.347315 0.000000 2.671671 2.499833 4.026919 4.637948 2.612159 4.571667 3.233390 5.075889 5.381562 1.514446 0.000000 4.007105 2.595660 1.098010 3.333240 2.261756 2.281339 3.459194 2.257197 3.322201 2.821465 4.288333 0.000000 6.249117 5.021041 3.337434 1.100911 3.472382 2.287735 2.260404 3.317804 2.251317 4.494391 5.347076 4.349844 0.000000 4.311929 3.144893 2.219136 3.181774 1.108254 3.365545 2.217366 2.600758 3.144989 2.126194 2.804433 2.754354 4.187103 0.000000 3.988027 2.799396 2.236800 2.247572 2.672314 1.103680 2.649949 3.385370 3.391522 2.960255 4.220110 2.706964 2.734715 3.755942 0.000000 5.470540 4.121445 2.229594 2.231558 3.438990 1.102892 3.424715 2.680788 2.682640 4.259730 5.640381 2.686270 2.692190 4.286940 1.809248 0.000000 5.494457 4.409830 3.262438 2.241247 2.250527 3.389637 1.103174 3.277346 2.717804 3.287971 3.576754 4.262009 2.732863 2.377847 3.740864 4.325202 0.000000 4.383395 3.464171 3.202756 2.216818 2.236507 2.809908 1.105710 3.899945 3.467808 2.601269 2.991075 4.067232 2.532541 3.002002 2.615202 3.838835 1.789676 0.000000 6.388279 4.955242 2.337472 3.407939 3.226068 3.399775 3.848642 1.093734 2.209068 4.558999 5.702682 2.689137 4.350179 3.031098 4.386947 3.560468 4.071711 4.890614 0.000000 7.419808 6.000149 3.410412 2.340307 3.837305 3.401108 3.250822 2.210048 1.093756 5.327038 6.233355 4.355538 2.680401 3.921987 4.395327 3.561286 3.156757 4.199278 2.698813 0.000000 2.678176 2.849476 4.631781 5.579035 3.324263 5.393784 4.211988 5.674493 6.166107 2.162898 1.106095 4.683701 6.363786 3.280008 5.069441 6.419163 4.492575 4.078427 6.145694 7.020921 0.000000 3.760657 3.388872 4.229438 4.486785 2.659470 4.783291 2.939567 4.990384 5.125534 2.169088 1.101676 4.698127 5.141702 2.596986 4.604851 5.878832 2.942372 2.805677 5.596488 5.834798 1.800519 0.000000 2.593148 2.817685 4.694721 5.034700 3.375905 4.931088 3.685472 5.844640 6.014143 2.166972 1.105296 4.966897 5.577347 3.780007 4.359015 5.984329 4.105277 3.107434 6.576945 6.873405 1.766365 1.801671 0.000000 0.991266 1.942564 4.635807 5.981489 4.363542 4.913377 5.360675 6.146727 6.809366 3.069533 3.648938 4.159445 6.685296 5.007812 4.182012 5.552228 6.245898 5.071777 6.727672 7.888199 3.625371 4.727890 3.543039 0.000000 2.4225144 0.7175052 0.6592560 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4130 LenP2D= 14774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.77D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.771214326227 -479.826153204728 -0.054938878501 -479.970503715589 -0.144350510861 -479.971799032951 -0.001295317362 -479.988828181706 -0.017029148754 -479.989686371866 -0.000858190160 -479.989753840023 -0.000067468157 -479.989762254158 -0.000008414135 -479.989851144678 -0.000088890520 -479.989850555483 0.000000589195 -479.989851409928 -0.000000854444 -479.989851461703 -0.000000051775 -479.989851466706 -0.000000005004 -479.989851466838 -0.000000000131 -479.989851466895 -0.000000000058 -479.989851466900 -0.000000000005 -479.989851467 16 4.783964403495e+02 -2.383548408348e+03 7.927670539353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48078226e-02 -2.30367348e-01 2.35905949e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035299602 -0.009868878 0.005933575 0.042286403 0.022991269 -0.005017478 0.007037478 0.021250383 -0.009187154 0.013615077 -0.001077686 0.013814900 -0.004210337 0.017359841 0.005038141 -0.008878676 0.006524372 0.015582316 -0.000290301 -0.010620352 -0.003041713 -0.002248553 0.007009929 -0.015009603 0.015267676 -0.011380883 0.002994485 -0.008137422 -0.026922725 -0.005846094 0.004558788 -0.008397665 -0.004946934 -0.008452939 -0.000000480 -0.003457535 0.001252953 -0.006594390 0.005557729 0.000793769 -0.001993486 -0.005304104 -0.006442800 0.000594671 0.002651709 0.002351116 0.001971437 -0.000615411 0.001492864 -0.004958209 -0.000782477 -0.003967721 -0.002093396 0.003484836 0.001604513 0.004067937 -0.010031898 0.009387676 -0.005884872 -0.000036937 -0.008769549 0.000670633 0.000003909 0.003769042 -0.004976474 -0.001155014 -0.007554067 -0.001916366 0.004590703 -0.009165386 0.014245393 0.004780049 0.042286403 0.010651426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.003460801340 -480.003466675366 -0.000005874026 -480.003466670754 0.000000004613 -480.003466686540 -0.000000015787 -480.003466692448 -0.000000005908 -480.003466692651 -0.000000000203 -480.003466692649 0.000000000002 -480.003466692658 -0.000000000009 -480.003466693 8 4.775714935048e+02 -2.358705411838e+03 7.808951584955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -18.787367 -14.034633 -9.938263 -9.912225 -9.903427 -9.898737 -9.897197 -9.893549 -9.892385 -9.891552 -9.883942 -0.963105 -0.808119 -0.782650 -0.676855 -0.649540 -0.644098 -0.620153 -0.543637 -0.500090 -0.476811 -0.459101 -0.452122 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0.08559 -0.10237 -0.25984 0.03909 0.09044 -0.01313 0.02046 -0.02784 -0.05173 -0.19570 0.13572 0.20314 -0.17216 -0.21154 0.16874 -0.12254 0.04978 -0.02584 -0.01097 0.00255 -0.01045 -0.01557 -0.01443 0.01413 -0.01180 -0.00019 0.00973 -0.04574 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13253 0.85925 0.96338 0.93898 0.94468 1.12081 1.30854 0.29949 0.33921 0.53344 1.16026 0.82974 0.92902 0.82290 0.74077 1.10589 0.90324 0.03382 0.26736 0.28234 1.17437 0.81408 0.72716 0.62713 0.86811 0.88425 0.85383 0.06704 0.18643 0.04746 1.17439 0.81412 0.72765 0.60103 0.85751 0.85275 0.89026 0.05529 0.06070 0.17378 1.17438 0.81399 0.72557 0.62027 0.84153 0.86036 0.89988 0.02417 0.06790 0.16239 1.17437 0.81412 0.72826 0.64606 0.90827 0.86618 0.86292 0.25774 0.14968 0.11453 1.17437 0.81417 0.72566 0.64762 0.86258 0.88660 0.88104 0.14366 0.16479 0.17648 1.17448 0.81406 0.75341 0.52642 0.84921 0.82045 0.90253 0.06573 0.16665 0.16640 1.17449 0.81411 0.75501 0.51579 0.88692 0.82087 0.86260 0.16113 0.17451 0.06237 1.17449 0.81398 0.77478 0.36213 0.90833 0.86192 0.75633 -0.00778 0.02051 0.19342 1.17418 0.81432 0.72540 0.70978 0.92061 0.88177 0.93328 0.17542 0.18146 0.23848 0.51622 0.21919 0.51838 0.24605 0.51434 0.23857 0.51518 0.24987 0.51465 0.24107 0.51620 0.26364 0.51436 0.25636 0.51406 0.24665 0.51406 0.24815 0.50286 0.24580 0.51106 0.26306 0.50311 0.24719 0.48682 0.15065 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.440305 -0.075353 -0.249844 -0.207465 -0.190434 -0.522120 -0.476957 -0.239337 -0.227811 0.141892 -0.754707 0.264582 0.235564 0.247089 0.234950 0.244281 0.220164 0.229273 0.239290 0.237794 0.251343 0.225880 0.249694 0.362536 0.00000 4.97516447e-02 -3.43566617e-01 -3.49377085e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1265 -0.8733 -0.0888 0.8868 -66.2604 -62.7081 -64.1286 -3.5343 -1.0047 0.7165 -1.8947 1.6576 0.2371 -3.5343 -1.0047 0.7165 -0.8793 11.9156 -5.7296 -15.1284 10.6994 2.2283 1.0383 3.9912 0.8472 -7.5954 -1649.0740 -441.3730 -279.5876 -119.7695 -30.3023 -49.2249 -0.1347 -7.6391 -14.2391 -298.5006 -310.8489 -118.2811 17.4224 -13.5624 -3.3503 0 -480.0034667 3.729E-9 1.656E-5 -1.4086852,1.2323911,0.176294,-2.6276882,-0.7469641,0.5326921 C01 [X(C9H13N1O1)] 0.0497516 -0.3435666 -0.0349377 @ -0.000057277 -0.000021938 0.000015101 0.000054576 -0.000008588 -0.000019627 -0.000011428 0.000015948 0.000012153 0.000002182 -0.000013186 -0.000006513 0.000019168 -0.000052982 0.000006395 0.000001144 -0.000016325 -0.000020730 -0.000017602 0.000028141 -0.000017532 -0.000012413 0.000009548 -0.000020141 0.000009452 -0.000004701 0.000013527 -0.000000115 0.000045774 0.000037681 -0.000020909 0.000002325 0.000002952 0.000004261 0.000004167 -0.000000781 0.000004828 -0.000003679 -0.000002810 -0.000005582 0.000013420 -0.000001746 0.000003338 0.000003813 0.000012931 -0.000000189 0.000006960 0.000009928 0.000003173 -0.000003032 -0.000007029 0.000003212 -0.000008361 -0.000002288 0.000002835 0.000003986 -0.000004050 0.000004520 0.000003879 -0.000011497 -0.000000654 -0.000003903 -0.000002322 0.000002911 -0.000008091 -0.000006670 0.000005246 0.000000100 0.000004443 0.000005320 0.000006723 0.000008624 138.1024 AuxInfo=1/0/N:11,9,8,6,7,10,4,3,5,2,1/CRV:2.3,3.3,6.3,10.2/rA:24ON2CCCCCC3C3C3CHHHHHHHHHHHHH/rB:s1;;;s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000103386 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,8,6,7,10,4,3,5,2,1/CRV:2.3,3.3,6.3,10.2/rA:24ON2CCCCCC3C3C3CHHHHHHHHHHHHH/rB:s1;;;s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9890.inp" -scrdir="/scratch/" chk=000103386-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 000103386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000261 0.000069 0.047270 0.011607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.278118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.2353018805 136 316 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 138.1024 AuxInfo=1/0/N:11,9,8,6,7,10,4,3,5,2,1/CRV:2.3,3.3,6.3,10.2/rA:24ON2CCCCCC3C3C3CHHHHHHHHHHHHH/rB:s1;;;s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482412 0.000000 4.309885 2.828467 0.000000 5.528160 4.199461 2.279555 0.000000 3.728171 2.427242 1.583931 2.475120 0.000000 4.673594 3.299096 1.561118 1.561033 2.425991 0.000000 4.694925 3.529610 2.471096 1.578651 1.586563 2.407839 0.000000 5.778426 4.309952 1.533814 2.337172 2.478577 2.378136 2.894330 0.000000 6.371549 4.936383 2.339578 1.535210 2.885093 2.379865 2.495003 1.365738 0.000000 2.294500 1.316023 2.630995 3.646354 1.521993 3.244255 2.585163 3.880884 4.347315 0.000000 2.671671 2.499833 4.026919 4.637948 2.612159 4.571667 3.233390 5.075889 5.381561 1.514445 0.000000 4.007104 2.595661 1.098010 3.333240 2.261756 2.281340 3.459193 2.257197 3.322201 2.821465 4.288333 0.000000 6.249117 5.021041 3.337434 1.100910 3.472382 2.287735 2.260404 3.317805 2.251317 4.494391 5.347076 4.349844 0.000000 4.311929 3.144894 2.219136 3.181774 1.108254 3.365545 2.217366 2.600757 3.144988 2.126195 2.804433 2.754353 4.187102 0.000000 3.988027 2.799396 2.236800 2.247572 2.672314 1.103680 2.649949 3.385371 3.391522 2.960256 4.220110 2.706964 2.734715 3.755943 0.000000 5.470539 4.121445 2.229594 2.231558 3.438990 1.102891 3.424714 2.680789 2.682640 4.259731 5.640381 2.686271 2.692190 4.286940 1.809247 0.000000 5.494457 4.409831 3.262438 2.241247 2.250527 3.389637 1.103174 3.277346 2.717804 3.287972 3.576754 4.262009 2.732863 2.377848 3.740864 4.325202 0.000000 4.383395 3.464172 3.202757 2.216818 2.236508 2.809908 1.105711 3.899946 3.467808 2.601270 2.991075 4.067233 2.532541 3.002003 2.615203 3.838835 1.789676 0.000000 6.388279 4.955243 2.337471 3.407939 3.226068 3.399775 3.848641 1.093733 2.209067 4.559000 5.702682 2.689137 4.350178 3.031098 4.386947 3.560468 4.071711 4.890614 0.000000 7.419808 6.000149 3.410412 2.340308 3.837305 3.401109 3.250822 2.210048 1.093756 5.327039 6.233355 4.355538 2.680400 3.921987 4.395327 3.561287 3.156757 4.199278 2.698812 0.000000 2.678176 2.849477 4.631782 5.579035 3.324263 5.393784 4.211989 5.674493 6.166108 2.162898 1.106095 4.683701 6.363786 3.280009 5.069442 6.419163 4.492575 4.078428 6.145695 7.020922 0.000000 3.760657 3.388872 4.229438 4.486784 2.659470 4.783291 2.939567 4.990384 5.125533 2.169088 1.101676 4.698127 5.141702 2.596986 4.604851 5.878831 2.942372 2.805677 5.596488 5.834798 1.800520 0.000000 2.593148 2.817685 4.694721 5.034700 3.375905 4.931088 3.685472 5.844640 6.014142 2.166972 1.105296 4.966897 5.577346 3.780007 4.359015 5.984329 4.105277 3.107434 6.576945 6.873405 1.766365 1.801671 0.000000 0.991266 1.942563 4.635808 5.981489 4.363542 4.913377 5.360675 6.146727 6.809366 3.069533 3.648938 4.159445 6.685297 5.007813 4.182013 5.552228 6.245899 5.071778 6.727673 7.888199 3.625371 4.727890 3.543039 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:11,9,8,6,7,10,4,3,5,2,1/CRV:2.3,3.3,6.3,10.2/rA:24ON2CCCCCC3C3C3CHHHHHHHHHHHHH/rB:s1;;;s3;s3s4;s4s5;s3;s4s8;s2s5;s10;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4225143 0.7175053 0.6592560 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= 4278 NPrTT= 21591 LenC2= 4130 LenP2D= 14774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.77D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.803312870743 -479.848291530974 -0.044978660231 -479.978372916716 -0.130081385742 -479.985650162376 -0.007277245660 -480.002434425330 -0.016784262954 -480.003198153376 -0.000763728045 -480.003333886344 -0.000135732969 -480.003345884535 -0.000011998191 -480.003473795394 -0.000127910859 -480.003472709683 0.000001085711 -480.003474162699 -0.000001453016 -480.003474161132 0.000000001568 -480.003474167313 -0.000000006181 -480.003474167565 -0.000000000252 -480.003474167671 -0.000000000106 -480.003474167658 0.000000000013 -480.003474168 16 4.775715108743e+02 -2.358705385460e+03 7.808950985380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691256. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 1.42D+02 4.48D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 4.72D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 9.33D-02 7.08D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 3.80D-05 6.47D-04. 38 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 2.53D-09 5.30D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 1.37D-13 3.93D-08. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 1.64D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.983 -8.420 97.074 2.656 1.282 82.386 194.661 -32.875 182.413 2.168 6.936 149.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.800S 2017-07-29T22:06:54.000+02:00 -18.78737 -14.03464 -9.93827 -9.91221 -9.90343 -9.89874 -9.89720 -9.89356 -9.89238 -9.89155 -9.88394 -0.96311 -0.80812 -0.78265 -0.67686 -0.64954 -0.64410 -0.62015 -0.54364 -0.50009 -0.47681 -0.45910 -0.45212 -0.42933 -0.41762 -0.40224 -0.37836 -0.36636 -0.34596 -0.34479 -0.33227 -0.31788 -0.30312 -0.30026 -0.29733 -0.29128 -0.28321 -0.26592 -0.22158 -0.20731 -0.20107 -0.03005 -0.02022 0.02302 0.07555 0.09360 0.10376 0.10540 0.11607 0.12787 0.12957 0.13718 0.13860 0.15264 0.15607 0.17016 0.17501 0.18344 0.19190 0.20270 0.20593 0.21977 0.22723 0.23330 0.25487 0.26399 0.28106 0.28741 0.29457 0.31109 0.31386 0.32760 0.33547 0.34167 0.35021 0.38020 0.38759 0.39949 0.41269 0.42348 0.43523 0.43769 0.45242 0.46537 0.47364 0.49923 0.51206 0.53351 0.53528 0.54777 0.56888 0.58043 0.60440 0.61234 0.62570 0.64716 0.66604 0.66862 0.70482 0.72365 0.84858 0.88661 0.89701 0.91932 0.93921 0.97366 0.97830 1.03417 1.04612 1.05698 1.07450 1.10347 1.12433 1.16353 1.18001 1.19841 1.21110 1.23818 1.26743 1.30493 1.32765 1.37985 1.42657 1.49577 1.63725 22.41361 22.50316 22.57598 22.60991 22.63141 22.65654 22.66928 22.69577 22.71350 31.49005 41.46093 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.440293 -0.075352 -0.249641 -0.207391 -0.190401 -0.522323 -0.476743 -0.239406 -0.227894 0.141810 -0.754745 0.264553 0.235536 0.247053 0.234994 0.244303 0.220108 0.229223 0.239283 0.237784 0.251372 0.225909 0.249729 0.362534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.077759 -0.075352 0.014912 0.028145 0.056652 -0.043027 -0.027413 -0.000124 0.009890 0.141810 -0.027736 0.00000 -4.87149403e-02 3.45478381e-01 4.44405826e-03 1.22983130e+02 -8.41988993e+00 9.70743960e+01 2.65624606e+00 1.28232667e+00 8.23855157e+01 -13.2315 -9.1640 0.0002 0.0004 0.0006 12.9432 52.1201 78.2441 101.4850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.9238 78.1958 101.4747 143.4749 225.9515 278.8009 320.0697 355.8963 365.0992 417.8934 479.6867 488.2789 537.5904 631.6141 663.2566 712.4195 760.5256 771.5753 810.6729 852.1256 858.4104 898.9976 905.6508 918.9908 932.6339 943.1209 962.7559 986.0713 999.1400 1013.4530 1033.3551 1034.5176 1088.6671 1102.3963 1127.9776 1153.0121 1174.1435 1201.2636 1227.6253 1251.4718 1258.8585 1264.7542 1275.7778 1295.4955 1320.6904 1330.2299 1385.5063 1451.1580 1462.5344 1463.7979 1478.4817 1579.6033 1606.7869 2986.0738 2988.3617 3005.7968 3023.1884 3067.4530 3075.3338 3076.8559 3097.8922 3108.4454 3111.8347 3149.8221 3183.3379 3570.0510 3.4074 1.0750 3.2160 3.9940 3.8610 3.2359 5.5542 2.5157 3.0330 1.3057 1.8567 2.7587 2.8540 3.2603 3.5097 1.6112 3.7108 4.4001 3.1767 2.7530 3.8732 2.4506 2.9166 1.5855 1.6416 3.1617 2.1992 1.8646 1.4819 1.5260 1.7666 1.7314 1.2579 1.1170 1.1976 1.9820 1.2532 1.6324 1.4577 1.4332 1.3297 1.5807 1.4388 1.3398 1.7780 2.3441 1.2077 1.0491 1.0832 1.0865 1.1082 5.7215 6.7793 1.0672 1.0515 1.0615 1.0594 1.0962 1.1015 1.0925 1.1068 1.1010 1.0908 1.0871 1.1096 1.0674 0.0054 0.0039 0.0195 0.0484 0.1161 0.1482 0.3352 0.1877 0.2382 0.1343 0.2517 0.3875 0.4860 0.7663 0.9097 0.4818 1.2646 1.5434 1.2300 1.1778 1.6816 1.1669 1.4094 0.7890 0.8413 1.6569 1.2010 1.0682 0.8716 0.9234 1.1114 1.0918 0.8784 0.7998 0.8977 1.5525 1.0179 1.3879 1.2943 1.3225 1.2415 1.4898 1.3797 1.3249 1.8272 2.4438 1.3660 1.3016 1.3652 1.3716 1.4273 8.4112 10.3122 5.6066 5.5327 5.6503 5.7050 6.0768 6.1376 6.0939 6.2580 6.2677 6.2232 6.3548 6.6249 8.0152 0.0383 0.0467 0.1474 0.8019 0.1896 0.7831 4.1203 15.2928 3.8662 111.5795 7.8815 10.5919 9.0608 17.3402 3.4756 67.8084 2.7072 5.0802 5.6954 28.9201 60.0712 16.0275 14.1650 2.3978 0.8866 5.8371 14.3977 0.6470 2.3910 28.7605 3.6937 6.3973 8.8236 3.2562 6.5074 4.9434 2.8771 47.4138 15.7341 10.4606 0.4729 5.0860 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