Gaussian 09 GINC-KIMIK2103 CBGUSER 000124844 EM64L-G09RevD.01 26-Aug-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 190.13389999999993 0 1 AuxInfo=1/0/N:9,14,6,10,13,5,8,15,7,4,12,11,3,2,1/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:32OONCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s6;s7;s1s8;s2s11;s10s12;s3;s1s2;s4;s5;s5;s6;s6;s3;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21572.inp" -scrdir="/scratch/" chk=000124844.chk nprocshared=8 mem=21GB #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 000124844 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 14 12 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 14.0030740 12.0000000 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 2 0 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 R33 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 11 15 12 15 4 14 21 5 6 16 7 17 18 9 19 20 8 10 11 22 23 24 25 13 26 12 13 27 28 29 30 31 32 1.361 1.4423 1.3609 1.442 1.4672 1.4529 1.0201 1.5427 1.5407 1.0984 1.5102 1.0952 1.1005 1.5245 1.0954 1.0966 1.3881 1.3972 1.3798 1.0839 1.0936 1.093 1.0957 1.397 1.0867 1.3761 1.3797 1.0841 1.0938 1.0952 1.0959 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 12 4 4 14 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 9 9 19 5 5 8 7 7 11 6 6 6 23 23 24 7 7 13 1 1 8 2 2 11 10 10 12 3 3 3 28 28 29 1 1 1 2 2 31 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 21 21 5 6 16 6 16 16 7 17 18 17 18 18 9 19 20 19 20 20 8 10 10 11 22 22 23 24 25 24 25 25 13 26 26 8 12 12 11 13 13 12 27 27 28 29 30 29 30 30 2 31 32 31 32 32 101.0069 101.0169 110.5594 108.9175 109.0301 108.8071 109.7501 108.6698 112.1665 108.8589 108.5239 113.8275 112.9972 109.0881 110.1044 106.537 103.5709 113.275 111.8333 109.2125 109.6946 108.1868 104.1797 119.1203 119.0 121.8797 117.0071 122.12 120.8717 112.4515 112.3307 109.2281 108.795 107.2461 106.4949 119.9644 120.8614 119.1739 125.9262 112.3221 121.7516 112.3187 125.9311 121.7502 117.6469 120.8363 121.5167 112.5872 112.6813 108.5794 110.0049 105.6611 106.9126 113.3353 108.6735 108.6623 108.6751 108.676 108.7301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 15 15 11 11 11 15 15 12 12 12 14 14 14 21 21 21 4 4 4 21 21 21 3 3 3 6 6 6 16 16 16 3 3 3 5 5 5 16 16 16 4 4 17 17 18 18 4 4 4 19 19 19 20 20 20 5 5 10 10 5 5 8 8 7 7 22 22 7 7 26 26 1 1 8 8 2 2 11 11 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 15 15 15 12 12 15 15 15 4 4 4 4 4 4 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 8 12 2 31 32 11 13 1 31 32 5 6 16 5 6 16 28 29 30 28 29 30 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 8 10 8 10 8 10 23 24 25 23 24 25 23 24 25 11 22 11 22 13 26 13 26 1 12 1 12 12 27 12 27 2 13 2 13 10 27 10 27 -179.9655 -0.0319 0.0478 -120.8763 120.9652 0.0229 179.9544 -0.0444 120.8788 -120.9541 178.7816 -58.1414 60.3889 59.0016 -177.9213 -59.391 77.1195 -48.0105 -166.2471 -163.1683 71.7017 -46.5349 -157.4762 75.9658 -38.6547 80.9083 -45.6497 -160.2702 -39.2027 -165.7606 79.6188 -62.5422 62.0373 176.8135 58.5317 -176.8887 -62.1125 178.8374 -56.5831 58.1931 -89.9984 89.9903 38.0591 -141.9523 149.7338 -30.2776 54.4036 -68.7306 173.3421 -71.3274 165.5384 47.6111 175.6271 52.4929 -65.4344 -179.9951 -0.3977 0.0166 179.6141 -179.9933 -0.1966 -0.005 179.7916 179.9095 -0.0182 0.3068 -179.621 -0.0056 179.9699 -179.8056 0.1698 0.0062 -179.9285 179.943 0.0082 -179.9214 0.1034 0.0041 -179.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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= 7059 LenP2D= 23601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00155 0.00277 0.00353 0.00575 0.00715 0.00991 0.01608 0.01879 0.02139 0.02163 0.02202 0.02252 0.02289 0.02329 0.02350 0.02442 0.03636 0.03929 0.04375 0.04790 0.05020 0.05315 0.05528 0.05677 0.06019 0.06996 0.07528 0.07600 0.08555 0.08681 0.09759 0.11619 0.11867 0.12157 0.12514 0.12938 0.15144 0.15678 0.15950 0.15977 0.16000 0.16008 0.16046 0.16146 0.16228 0.18310 0.18843 0.21919 0.22195 0.22457 0.23334 0.23834 0.24538 0.24859 0.25227 0.26805 0.28505 0.29515 0.30392 0.31309 0.32842 0.33614 0.33851 0.33988 0.34078 0.34098 0.34150 0.34179 0.34246 0.34357 0.34418 0.34437 0.34641 0.35072 0.35171 0.35521 0.35755 0.37109 0.37420 0.38235 0.41694 0.43581 0.44183 0.44686 0.46705 0.48341 0.49440 0.50280 0.53052 RFO step: Lambda=-5.06673184D-08. 1 2 3 0.00159806 0.00000196 0.00000000 0.00000165 0.00000060 0.00000060 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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.68490 2.81000 2.68592 2.80918 2.80226 2.78495 1.94327 2.94643 2.93481 2.12196 2.87504 2.08755 2.09835 2.91721 2.09384 2.09152 2.69723 2.68354 2.63824 2.06691 2.08631 2.08918 2.08911 2.68680 2.07157 2.66481 2.63885 2.06543 2.08860 2.11350 2.08739 2.09180 2.08025 1.83160 1.82955 2.02822 1.93932 1.95203 1.88231 1.94113 1.93769 1.97312 1.87019 1.85879 1.98536 1.89366 1.87758 1.93639 1.90565 1.86022 1.99998 1.89335 1.88368 1.90526 1.92590 1.84946 2.10017 2.09734 2.08559 2.05411 2.11531 2.11377 1.92538 1.95186 1.93365 1.87676 1.89950 1.87462 2.13509 2.07652 2.07155 2.22537 1.92500 2.13222 1.92782 2.23365 2.12095 2.03835 2.12603 2.11879 1.92787 1.99050 1.90845 1.87491 1.87096 1.88695 1.87817 1.90168 1.90250 1.90314 1.90275 1.97329 3.03502 -0.14323 0.23108 -1.83011 2.29226 0.14701 -3.03653 -0.23218 1.82807 -2.29320 2.98136 -1.12903 0.93742 0.72303 2.89583 -1.32091 1.22538 -0.88812 -3.00285 -2.80561 1.36407 -0.75066 -3.01891 1.10018 -0.90590 1.11082 -1.05327 -3.05936 -0.93167 -3.09576 1.18134 -0.98273 1.15090 -3.13580 1.13789 -3.01167 -1.01518 -3.09610 -0.96247 1.03402 -1.80882 1.31834 0.33197 -2.82405 2.37711 -0.77891 0.90460 -1.18327 3.00915 -1.22254 2.97277 0.88201 3.03486 0.94698 -1.14378 3.11644 -0.02697 -0.01083 3.12895 -3.12321 0.02658 0.00407 -3.12932 3.10904 0.00807 -0.03074 -3.13171 0.00575 -3.12996 3.13917 0.00346 -0.00248 -3.10529 3.10475 0.00194 -3.10425 0.03149 -0.00876 3.12697 -0.00003 0.00001 -0.00002 0.00003 0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 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 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00007 -0.00002 0.00009 0.00011 0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00014 -0.00014 -0.00010 -0.00014 -0.00017 -0.00017 0.00002 -0.00005 0.00007 0.00005 0.00007 0.00010 -0.00010 -0.00001 0.00002 -0.00004 0.00002 -0.00006 0.00002 -0.00001 0.00007 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00006 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00009 0.00000 -0.00007 0.00004 0.00006 0.00006 -0.00005 -0.00006 -0.00002 -0.00002 -0.00001 0.00016 -0.00053 -0.00081 0.00133 0.00142 0.00127 0.00085 0.00050 -0.00134 -0.00146 -0.00128 0.00003 0.00002 0.00009 0.00050 0.00049 0.00057 0.00041 0.00042 0.00039 -0.00005 -0.00004 -0.00007 0.00070 0.00068 0.00071 0.00075 0.00072 0.00076 0.00059 0.00056 0.00060 -0.00026 -0.00020 -0.00019 -0.00041 -0.00035 -0.00034 -0.00026 -0.00020 -0.00019 -0.00017 0.00001 -0.00021 -0.00002 -0.00020 -0.00001 -0.00080 -0.00076 -0.00079 -0.00083 -0.00079 -0.00082 -0.00086 -0.00083 -0.00085 0.00013 0.00013 -0.00006 -0.00006 -0.00012 -0.00010 0.00007 0.00009 -0.00031 0.00000 -0.00031 0.00000 -0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00030 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-0.00004 -0.00005 0.00009 0.00007 -0.00011 0.00005 -0.00012 0.00005 0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00005 0.00003 -0.00007 0.00003 0.00002 -0.00002 -0.00003 0.00005 -0.00007 -0.00005 -0.00011 0.00009 0.00009 0.00006 -0.00021 0.00003 0.00003 0.00005 0.00005 0.00002 -0.00155 -0.00205 0.00331 0.00335 0.00327 0.00209 0.00149 -0.00332 -0.00337 -0.00327 0.00056 0.00046 0.00070 0.00135 0.00126 0.00150 0.00072 0.00069 0.00072 0.00001 -0.00002 0.00001 0.00024 0.00029 0.00030 0.00031 0.00036 0.00037 0.00013 0.00018 0.00020 0.00021 0.00033 0.00040 -0.00001 0.00011 0.00018 0.00006 0.00018 0.00025 0.00128 0.00116 0.00099 0.00088 0.00130 0.00119 0.00007 0.00025 0.00021 0.00001 0.00019 0.00016 -0.00004 0.00013 0.00010 -0.00013 -0.00034 -0.00002 -0.00023 0.00012 0.00012 0.00001 0.00001 -0.00057 -0.00002 -0.00036 0.00019 0.00003 0.00017 0.00003 0.00017 -0.00003 0.00053 -0.00049 0.00006 0.00060 0.00046 -0.00007 -0.00021 2.68489 2.81002 2.68593 2.80921 2.80248 2.78518 1.94334 2.94643 2.93476 2.12193 2.87492 2.08750 2.09838 2.91720 2.09379 2.09153 2.69731 2.68348 2.63818 2.06689 2.08630 2.08918 2.08907 2.68686 2.07156 2.66481 2.63879 2.06542 2.08855 2.11344 2.08736 2.09186 2.08016 1.83130 1.82924 2.02798 1.93919 1.95171 1.88211 1.94119 1.93770 1.97313 1.87016 1.85894 1.98538 1.89336 1.87750 1.93650 1.90573 1.86037 1.99990 1.89336 1.88371 1.90538 1.92578 1.84951 2.10009 2.09740 2.08561 2.05407 2.11526 2.11385 1.92545 1.95175 1.93370 1.87664 1.89955 1.87468 2.13508 2.07655 2.07153 2.22538 1.92495 2.13224 1.92776 2.23367 2.12097 2.03833 2.12600 2.11884 1.92780 1.99046 1.90835 1.87499 1.87106 1.88701 1.87796 1.90172 1.90253 1.90319 1.90280 1.97332 3.03347 -0.14529 0.23439 -1.82676 2.29553 0.14911 -3.03504 -0.23551 1.82470 -2.29647 2.98192 -1.12857 0.93812 0.72439 2.89709 -1.31941 1.22610 -0.88743 -3.00213 -2.80560 1.36406 -0.75065 -3.01868 1.10048 -0.90560 1.11113 -1.05291 -3.05898 -0.93154 -3.09558 1.18153 -0.98252 1.15123 -3.13539 1.13788 -3.01156 -1.01499 -3.09603 -0.96229 1.03427 -1.80755 1.31951 0.33296 -2.82317 2.37842 -0.77771 0.90467 -1.18303 3.00936 -1.22253 2.97296 0.88216 3.03481 0.94711 -1.14368 3.11631 -0.02731 -0.01085 3.12872 -3.12309 0.02670 0.00409 -3.12931 3.10847 0.00806 -0.03111 -3.13152 0.00578 -3.12979 3.13921 0.00364 -0.00251 -3.10476 3.10425 0.00201 -3.10365 0.03195 -0.00883 3.12677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.007678 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.401331e-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 R33 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 11 15 12 15 4 14 21 5 6 16 7 17 18 9 19 20 8 10 11 22 23 24 25 13 26 12 13 27 28 29 30 31 32 1.4208 1.487 1.4213 1.4866 1.4829 1.4737 1.0283 1.5592 1.553 1.1229 1.5214 1.1047 1.1104 1.5437 1.108 1.1068 1.4273 1.4201 1.3961 1.0938 1.104 1.1055 1.1055 1.4218 1.0962 1.4102 1.3964 1.093 1.1052 1.1184 1.1046 1.1069 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 12 4 4 14 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 9 9 19 5 5 8 7 7 11 6 6 6 23 23 24 7 7 13 1 1 8 2 2 11 10 10 12 3 3 3 28 28 29 1 1 1 2 2 31 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 21 21 5 6 16 6 16 16 7 17 18 17 18 18 9 19 20 19 20 20 8 10 10 11 22 22 23 24 25 24 25 25 13 26 26 8 12 12 11 13 13 12 27 27 28 29 30 29 30 30 2 31 32 31 32 32 104.9431 104.8258 116.2083 111.1146 111.8432 107.8484 111.2186 111.0214 113.0517 107.154 106.5008 113.7525 108.4985 107.5775 110.9467 109.1854 106.5827 114.5906 108.4807 107.9268 109.1631 110.3457 105.9665 120.3306 120.1685 119.4957 117.6917 121.1983 121.1099 110.3163 111.8332 110.7898 107.5304 108.8333 107.408 122.3314 118.9759 118.6911 127.5046 110.2946 122.1669 110.4562 127.9785 121.5216 116.7887 121.8126 121.3979 110.4591 114.0474 109.3464 107.4244 107.1983 108.1143 107.6111 108.9585 109.0053 109.0416 109.0195 113.0612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 15 15 11 11 11 15 15 12 12 12 14 14 14 21 21 21 4 4 4 21 21 21 3 3 3 6 6 6 16 16 16 3 3 3 5 5 5 16 16 16 4 4 17 17 18 18 4 4 4 19 19 19 20 20 20 5 5 10 10 5 5 8 8 7 7 22 22 7 7 26 26 1 1 8 8 2 2 11 1 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 11 11 15 15 15 12 12 15 15 15 4 4 4 4 4 4 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 8 12 2 31 32 11 13 1 31 32 5 6 16 5 6 16 28 29 30 28 29 30 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 8 10 8 10 8 10 23 24 25 23 24 25 23 24 25 11 22 11 22 13 26 13 26 1 12 1 12 12 27 12 27 2 13 2 13 10 27 10 173.8941 -8.2067 13.24 -104.8575 131.3367 8.4233 -173.9803 -13.3032 104.7407 -131.3907 170.8194 -64.6887 53.7103 41.4268 165.9188 -75.6823 70.2091 -50.8856 -172.0509 -160.7496 78.1557 -43.0096 -172.9708 63.0359 -51.9044 63.6454 -60.3479 -175.2882 -53.3808 -177.3741 67.6855 -56.3061 65.9416 -179.6678 65.1964 -172.5559 -58.1653 -177.3933 -55.1455 59.245 -103.638 75.5355 19.0203 -161.8062 136.1986 -44.628 51.8299 -67.7967 172.4117 -70.0465 170.327 50.5353 173.8845 54.2579 -65.5337 178.5587 -1.5453 -0.6203 179.2756 -178.9469 1.5227 0.2334 -179.2969 178.1347 0.4626 -1.7614 -179.4335 0.3297 -179.3332 179.8613 0.1984 -0.1423 -177.9198 177.889 0.1114 -177.8602 1.8042 -0.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:9,14,6,10,13,5,8,15,7,4,12,11,3,2,1/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:32OONCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s6;s7;s1s8;s2s11;s10s12;s3;s1s2;s4;s5;s5;s6;s6;s3;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409818 0.000000 7.089275 7.727268 0.000000 5.679000 6.378083 1.467235 0.000000 4.937367 5.596664 2.447886 1.542703 0.000000 5.511666 6.691547 2.460550 1.540699 2.558759 0.000000 3.654932 4.087061 3.778551 2.557970 1.510242 3.285862 0.000000 2.441242 3.574218 4.713873 3.369314 2.499601 3.496793 1.388096 0.000000 5.957146 7.481798 3.008074 2.560083 3.056121 1.524487 3.991943 3.995173 0.000000 4.104932 3.669123 4.434845 3.374179 2.505788 4.372715 1.397193 2.434654 5.271171 0.000000 1.360957 2.273337 5.954577 4.569397 3.749151 4.687966 2.360110 1.379797 5.287312 2.752907 0.000000 2.273427 1.360904 6.391821 5.068832 4.245261 5.495412 2.735096 2.407456 6.297338 2.375716 1.376094 0.000000 3.574215 2.441180 5.772033 4.609357 3.794656 5.397007 2.419413 2.828227 6.325346 1.397005 2.407371 1.379719 0.000000 7.997085 8.642041 1.452876 2.400176 3.752323 2.848030 4.921373 5.753148 3.526626 5.507689 6.929954 7.358874 6.759888 0.000000 1.442254 1.442037 8.070532 6.657162 5.902792 6.660766 4.465817 3.521191 7.266172 4.482519 2.163752 2.163696 3.521049 8.963784 0.000000 5.680200 6.043693 2.095519 1.098444 2.163797 2.157700 2.655731 3.557200 3.488977 3.079743 4.525219 4.786613 4.202030 2.638016 6.476530 0.000000 5.027171 6.042175 2.870111 2.213518 1.095225 2.748325 2.148826 2.670061 2.657757 3.332433 4.007219 4.740652 4.507274 4.195550 6.145463 3.088230 0.000000 5.693501 6.024215 2.529455 2.168298 1.100527 3.475755 2.106691 3.322415 3.917060 2.575640 4.429174 4.672327 3.948007 3.926970 6.518555 2.620984 1.725205 0.000000 6.303757 7.416909 2.756188 2.197459 3.518180 1.095354 4.220672 4.450907 2.156239 5.160852 5.535555 6.274124 6.143139 2.545365 7.396986 2.495718 3.795729 4.327357 0.000000 4.587508 5.875930 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3.908238 3.531441 2.957320 4.851069 4.967735 4.186876 2.764131 6.907905 0.000000 5.121433 6.194154 2.708919 2.178153 1.104682 2.827999 2.176391 2.670811 2.845222 3.448918 4.052660 4.853685 4.651931 4.139227 6.341176 3.084773 0.000000 5.811554 6.215460 2.605211 2.170195 1.110399 3.527182 2.158241 3.358484 4.151084 2.744865 4.504304 4.811139 4.126391 3.964186 6.759355 2.522506 1.775801 0.000000 6.536963 7.251589 2.790898 2.174981 3.532238 1.108013 4.097513 4.596844 2.175713 4.756623 5.552888 6.050793 5.733537 2.791471 7.419301 2.431644 3.852188 4.331095 0.000000 4.773177 5.572564 3.440648 2.166806 2.800819 1.106786 2.774284 2.974703 2.190010 3.541676 3.817786 4.407305 4.325897 4.069376 5.665060 2.450371 3.149082 3.816920 1.768427 0.000000 7.596386 8.134258 1.028334 2.086884 2.534264 3.397741 3.971717 5.074763 3.897153 4.565743 6.332431 6.713663 5.983374 2.087363 8.608325 2.571322 2.820270 2.230057 3.768276 4.219280 0.000000 2.832831 4.497681 4.810992 3.729865 2.788025 3.535679 2.202472 1.093761 3.443587 3.459519 2.173324 3.448513 3.977145 6.057938 4.211467 4.349338 2.461184 3.680449 4.603986 3.091647 5.145058 0.000000 6.833869 8.177843 2.648577 2.807312 3.488190 2.187568 4.525240 4.744510 1.104030 5.694476 6.015379 6.930620 6.830460 3.178541 8.076796 3.812502 3.033929 4.242501 2.583671 3.103246 3.481174 4.225571 0.000000 5.166190 6.753018 3.505781 2.952644 2.966372 2.207884 3.520908 3.287467 1.105548 4.852178 4.503019 5.602262 5.784666 4.457908 6.485930 3.940490 2.346126 3.953532 3.105176 2.521918 4.180467 2.578490 1.782248 0.000000 6.142088 7.612462 3.999387 3.553116 4.221695 2.194702 4.727267 4.558657 1.105509 5.854980 5.568975 6.548681 6.708440 4.389423 7.307424 4.340605 3.890161 5.217661 2.465304 2.577475 4.923813 4.008618 1.796951 1.782045 0.000000 5.276940 4.684322 4.301750 3.249588 2.739144 4.277741 2.174074 3.448006 5.462921 1.096228 3.871498 3.394008 2.172497 5.230244 5.679969 2.670585 3.778790 2.585006 4.858836 3.996830 4.172586 4.362399 5.925373 5.386323 6.306054 0.000000 4.498104 2.846833 6.633827 5.354428 4.752807 5.896078 3.483477 3.976427 7.035650 2.203280 3.444529 2.175979 1.092979 7.518308 4.221023 4.776305 5.612917 4.854960 6.464676 5.184623 6.634917 5.070000 7.761610 6.815347 7.657031 2.524448 0.000000 8.453782 9.172374 2.128878 2.869569 4.286324 2.841690 5.425342 6.198155 3.231563 6.083334 7.365337 7.853784 7.314847 1.105241 9.439036 3.237583 4.464927 4.662156 2.311636 3.870608 2.979805 6.106039 2.716423 4.182335 3.710433 5.864046 7.982044 0.000000 8.610996 8.873097 2.183126 2.788856 4.173630 3.426909 5.210220 6.298336 4.379476 5.472614 7.354208 7.534591 6.711208 1.118416 9.416439 2.571774 4.729544 4.239220 2.969532 4.237250 2.626744 6.498349 4.082202 5.176636 5.027818 4.962442 7.180360 1.792405 0.000000 9.346542 9.930563 2.114376 3.438855 4.557216 4.093586 5.910652 6.905542 4.466899 6.458835 8.143343 8.539691 7.814613 1.104598 10.345170 3.735769 4.752939 4.511132 3.842390 5.120732 2.341135 6.872028 3.754881 5.187221 5.175703 6.014015 8.403211 1.778667 1.799777 0.000000 2.122722 2.123407 8.631854 7.190574 6.608002 6.726609 5.200224 4.215223 7.183002 5.178772 2.935070 2.933367 4.216627 9.569945 1.106934 7.147171 6.859247 7.350535 7.381195 5.674582 9.035760 4.691344 8.234144 6.690604 7.253560 6.189265 4.702943 9.531499 9.572844 10.590692 0.000000 2.118744 2.118545 9.195121 7.829972 6.907508 7.626559 5.476742 4.446415 7.970708 5.454458 3.122065 3.121154 4.448508 10.319572 1.100821 7.869503 7.059158 7.483050 8.444085 6.680014 9.429307 4.894854 8.935093 7.283483 8.206275 6.475293 4.907071 10.413951 10.397584 11.260552 1.841669 0.000000 1.4359106 0.2725504 0.2459868 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= 179 180 181 181 181 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 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 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= 7040 LenP2D= 23447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.52D-04 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= 179 179 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.430794633565 -671.499484373684 -0.068689740119 -671.695215521347 -0.195731147663 -671.704708982203 -0.009493460856 -671.725322175235 -0.020613193032 -671.726243089652 -0.000920914416 -671.726276043153 -0.000032953502 -671.726283455426 -0.000007412272 -671.726314146722 -0.000030691296 -671.726314466101 -0.000000319379 -671.726314523272 -0.000000057171 -671.726314614739 -0.000000091467 -671.726314620235 -0.000000005496 -671.726314620564 -0.000000000329 -671.726314620598 -0.000000000034 -671.726314620604 -0.000000000007 -671.726314621 16 6.697288203100e+02 -3.565253207386e+03 1.224130254555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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. -2.15443546e-02 -2.67855414e-01 -3.93078118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 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 -0.011507780 0.019397027 -0.000888108 -0.023969619 -0.001738088 -0.006463158 0.002339991 0.005011442 0.004857311 -0.002163971 0.011511596 0.010135695 -0.004903380 -0.010618469 0.004295079 -0.008814804 0.001225948 0.001534044 0.030618425 -0.005417116 0.007642618 -0.005851359 0.013580903 -0.000099355 0.004933196 0.009496063 -0.002842084 -0.000664944 -0.005497686 -0.001873351 0.042118043 0.000242878 0.010883053 0.026204341 -0.036304725 0.002879795 -0.003610356 -0.014886561 -0.003127544 0.021234253 -0.007199563 0.003570042 -0.064914169 0.033891478 -0.013720783 -0.009318247 -0.005166293 -0.010739322 0.004980348 0.007037549 -0.000543662 0.005260485 -0.006261474 0.000069621 0.004939274 -0.003024598 -0.004316630 -0.007950813 -0.000880721 -0.002024815 -0.000149196 -0.007742207 0.007718009 0.003026337 0.005331991 0.001890733 0.004211916 -0.004675864 0.003466747 -0.003710905 -0.000395333 0.006378597 0.001195559 0.007611253 -0.001871589 0.004339883 -0.003591610 0.001448053 -0.004746660 -0.004765890 -0.001601967 -0.000871816 0.005845183 -0.001594331 -0.003936104 -0.001050179 -0.014926998 0.006559873 -0.003704437 0.000901349 -0.000690406 0.002074527 -0.007024590 -0.004187395 0.000662977 0.005987540 0.064914169 0.012341047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.753480388363 -671.753737688720 -0.000257300357 -671.753737562833 0.000000125887 -671.753738968952 -0.000001406119 -671.753789592810 -0.000050623858 -671.753789707570 -0.000000114760 -671.753789860471 -0.000000152901 -671.753790038706 -0.000000178235 -671.753790047267 -0.000000008561 -671.753790047902 -0.000000000635 -671.753790047988 -0.000000000087 -671.753790047970 0.000000000018 -671.753790048 12 6.684172219050e+02 -3.529389474583e+03 1.207138237725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137188. IVT= 122758 IEndB= 122758 NGot= 2818572288 MDV= 2673600821 LenX= 2673600821 LenY= 2673566524 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13242 0.85925 0.95418 0.91016 0.98591 1.16874 1.24938 0.20008 0.39207 0.41688 1.13242 0.85925 0.95407 0.91001 1.05453 1.03913 1.31054 0.29427 0.24747 0.46333 1.15934 0.83105 0.82827 0.77713 0.90916 1.12801 1.00940 0.10456 0.36018 0.23214 1.17444 0.81411 0.73362 0.56543 0.78643 0.89773 0.87457 -0.01361 0.13505 0.05148 1.17425 0.81411 0.71933 0.72497 0.85964 0.93188 0.88664 0.11683 0.25989 0.16217 1.17430 0.81422 0.72448 0.62632 0.92219 0.84555 0.88858 0.19092 0.03988 0.16275 1.17440 0.81401 0.75359 0.39569 0.89324 0.88278 0.79978 -0.13950 -0.24387 0.09810 1.17431 0.81404 0.74525 0.55851 0.88789 0.91807 0.83271 0.14461 0.21105 0.25115 1.17424 0.81440 0.72395 0.68405 0.92421 0.88238 0.89836 0.24247 0.16849 0.18941 1.17437 0.81408 0.74712 0.56094 0.89877 0.90873 0.80820 0.12403 0.15928 0.20867 1.17439 0.81391 0.77145 0.31575 0.89173 0.80489 0.86513 -0.03199 0.03273 0.16849 1.17438 0.81395 0.77048 0.33139 0.74897 0.95009 0.86488 -0.00203 0.01934 0.16929 1.17433 0.81414 0.74669 0.53921 0.90443 0.90348 0.82484 0.06168 0.13797 0.23177 1.17428 0.81443 0.73240 0.68799 0.86135 0.94223 0.87345 0.14822 0.24040 0.16886 1.17462 0.81399 0.77684 0.61849 0.84329 0.72148 0.92748 0.09004 0.06730 0.17079 0.51581 0.27900 0.51289 0.24492 0.51260 0.29370 0.51625 0.27658 0.51320 0.26493 0.50704 0.23639 0.51154 0.23089 0.50744 0.24730 0.51396 0.27789 0.51125 0.28269 0.51568 0.24958 0.51148 0.24098 0.51425 0.25444 0.51063 0.29677 0.51288 0.26955 0.51442 0.25562 0.51489 0.24547 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 N C 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 -0.269075 -0.265024 -0.339244 -0.019256 -0.649711 -0.389170 0.571781 -0.537593 -0.701972 -0.404179 0.193519 0.159266 -0.338532 -0.643612 -0.204318 0.205190 0.242185 0.193708 0.207170 0.221865 0.256575 0.257574 0.245258 0.208149 0.206064 0.234746 0.247546 0.231317 0.192606 0.217573 0.229956 0.239638 0.00000 1.69118817e-01 -3.18298320e-01 -3.26880472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4299 -0.8090 -0.8308 1.2368 -83.3608 -87.5139 -92.1934 -9.2483 0.2026 -1.6549 4.3286 0.1755 -4.5040 -9.2483 0.2026 -1.6549 -70.9942 -28.0423 -3.7332 -12.1850 7.2436 -11.7229 -12.6853 -1.9110 -7.9170 -0.9277 -4345.9887 -853.7354 -334.9798 -201.1620 -9.8277 76.2778 -25.8510 55.5755 -28.6533 -887.3025 -847.9509 -193.0613 -62.1285 49.0117 15.9142 0 -671.75379 5.609E-9 2.238E-5 3.2181714,0.1304642,-3.3486357,-6.8758887,0.150639,-1.2304142 C01 [X(C12H17N1O2)] 0.1691188 -0.3182983 -0.3268805 @ 0.000027814 -0.000020693 0.000024461 0.000021770 -0.000047163 0.000004003 -0.000020067 0.000019565 0.000080239 -0.000021902 0.000043993 -0.000053574 -0.000042447 0.000010756 0.000016605 0.000005286 0.000005834 -0.000010522 0.000032600 -0.000068018 -0.000018257 -0.000027499 0.000045106 -0.000003276 0.000002285 0.000012634 -0.000014379 0.000034787 0.000021713 0.000014476 -0.000012878 -0.000020862 -0.000005590 0.000005443 0.000014831 -0.000001652 -0.000035409 0.000015432 -0.000018862 0.000045927 0.000004704 -0.000063732 -0.000007793 0.000019903 0.000005865 -0.000005469 -0.000002087 0.000007851 0.000015010 -0.000000064 -0.000033000 0.000014301 -0.000023516 -0.000013071 -0.000008721 0.000001633 0.000012368 -0.000006049 0.000019475 0.000009332 0.000020007 -0.000026610 -0.000014447 0.000000054 -0.000020380 0.000015181 -0.000013102 0.000005183 0.000017718 0.000005678 -0.000022659 0.000017801 -0.000007731 -0.000004639 0.000017187 -0.000000777 0.000000580 -0.000011916 0.000004730 -0.000000868 -0.000005788 -0.000010201 0.000001132 0.000008852 -0.000001777 0.000022806 -0.000001448 -0.000013204 0.000002321 -0.000002557 -0.000001992 -0.000002854 0.000014303 0.000001328 -0.000007189 0.000005828 190.13389999999993 AuxInfo=1/0/N:9,14,6,10,13,5,8,15,7,4,12,11,3,2,1/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:32OONCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s6;s7;s1s8;s2s11;s10s12;s3;s1s2;s4;s5;s5;s6;s6;s3;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000124844 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:9,14,6,10,13,5,8,15,7,4,12,11,3,2,1/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:32OONCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s6;s7;s1s8;s2s11;s10s12;s3;s1s2;s4;s5;s5;s6;s6;s3;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14704.inp" -scrdir="/scratch/" chk=000124844-Freq.chk nprocshared=12 mem=21GB #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 000124844 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 14 12 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 14.0030740 12.0000000 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 2 0 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| 0.000393 0.000062 0.085275 0.030448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.234221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.0802383670 184 428 184 56 56 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 0 190.13389999999993 AuxInfo=1/0/N:9,14,6,10,13,5,8,15,7,4,12,11,3,2,1/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:32OONCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s6;s7;s1s8;s2s11;s10s12;s3;s1s2;s4;s5;s5;s6;s6;s3;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399699 0.000000 7.282212 7.940325 0.000000 5.955811 6.524558 1.482891 0.000000 5.080051 5.737287 2.459134 1.559185 0.000000 5.654861 6.527551 2.505576 1.553036 2.596014 0.000000 3.777197 4.216768 3.838181 2.580054 1.521406 3.153318 0.000000 2.526457 3.652245 4.810017 3.552676 2.558337 3.581904 1.427313 0.000000 5.877635 7.242477 3.031982 2.605824 3.195682 1.543723 3.901890 3.938838 0.000000 4.181865 3.766549 4.551099 3.296342 2.550054 4.027393 1.420071 2.459621 5.079356 0.000000 1.420785 2.325874 6.073087 4.720917 3.819521 4.650433 2.416267 1.396096 5.115037 2.775316 0.000000 2.323148 1.421328 6.539658 5.143318 4.332050 5.278668 2.811032 2.456394 6.056191 2.400239 1.410158 0.000000 3.646376 2.532368 5.921043 4.588530 3.873826 5.051483 2.489523 2.883513 6.078433 1.421792 2.448997 1.396421 0.000000 8.418536 8.967750 1.473732 2.510206 3.827016 3.078137 5.062837 6.034482 3.680205 5.600828 7.220257 7.598527 6.910607 0.000000 1.486988 1.486553 8.313590 6.908789 6.114236 6.647743 4.667004 3.674212 7.084751 4.643884 2.306366 2.304626 3.674766 9.372830 0.000000 6.165402 6.322277 2.157421 1.122891 2.173639 2.159499 2.752050 3.908238 3.531441 2.957320 4.851069 4.967735 4.186876 2.764131 6.907906 0.000000 5.121432 6.194153 2.708919 2.178153 1.104682 2.827998 2.176391 2.670810 2.845222 3.448918 4.052660 4.853685 4.651930 4.139226 6.341176 3.084773 0.000000 5.811554 6.215460 2.605211 2.170195 1.110400 3.527181 2.158241 3.358483 4.151084 2.744865 4.504304 4.811139 4.126390 3.964186 6.759355 2.522505 1.775801 0.000000 6.536963 7.251589 2.790898 2.174981 3.532238 1.108013 4.097513 4.596844 2.175712 4.756624 5.552888 6.050793 5.733537 2.791471 7.419302 2.431645 3.852188 4.331095 0.000000 4.773177 5.572564 3.440648 2.166806 2.800818 1.106786 2.774283 2.974702 2.190010 3.541676 3.817785 4.407304 4.325897 4.069376 5.665061 2.450372 3.149082 3.816919 1.768427 0.000000 7.596386 8.134257 1.028334 2.086884 2.534264 3.397741 3.971717 5.074763 3.897153 4.565743 6.332430 6.713663 5.983373 2.087363 8.608325 2.571321 2.820270 2.230056 3.768275 4.219279 0.000000 2.832832 4.497681 4.810992 3.729865 2.788025 3.535679 2.202472 1.093762 3.443587 3.459520 2.173324 3.448514 3.977145 6.057937 4.211467 4.349338 2.461184 3.680449 4.603986 3.091647 5.145057 0.000000 6.833869 8.177843 2.648578 2.807312 3.488190 2.187568 4.525240 4.744510 1.104031 5.694477 6.015379 6.930620 6.830460 3.178541 8.076797 3.812503 3.033930 4.242501 2.583672 3.103246 3.481175 4.225571 0.000000 5.166190 6.753018 3.505781 2.952643 2.966372 2.207883 3.520908 3.287467 1.105547 4.852178 4.503018 5.602262 5.784666 4.457907 6.485931 3.940490 2.346126 3.953532 3.105175 2.521918 4.180467 2.578490 1.782248 0.000000 6.142089 7.612463 3.999387 3.553115 4.221694 2.194701 4.727267 4.558657 1.105509 5.854980 5.568975 6.548681 6.708440 4.389423 7.307424 4.340605 3.890161 5.217660 2.465303 2.577475 4.923813 4.008618 1.796951 1.782045 0.000000 5.276940 4.684322 4.301751 3.249589 2.739144 4.277741 2.174075 3.448006 5.462921 1.096228 3.871498 3.394009 2.172497 5.230244 5.679970 2.670585 3.778790 2.585005 4.858836 3.996830 4.172586 4.362399 5.925374 5.386323 6.306054 0.000000 4.498103 2.846833 6.633827 5.354428 4.752807 5.896078 3.483477 3.976427 7.035650 2.203280 3.444529 2.175980 1.092979 7.518309 4.221024 4.776305 5.612917 4.854960 6.464677 5.184623 6.634917 5.070000 7.761611 6.815347 7.657031 2.524448 0.000000 8.453782 9.172374 2.128878 2.869569 4.286324 2.841690 5.425342 6.198155 3.231563 6.083333 7.365337 7.853783 7.314846 1.105241 9.439036 3.237583 4.464927 4.662155 2.311636 3.870608 2.979805 6.106038 2.716423 4.182335 3.710432 5.864046 7.982044 0.000000 8.610996 8.873097 2.183126 2.788856 4.173630 3.426909 5.210220 6.298336 4.379476 5.472613 7.354208 7.534591 6.711208 1.118417 9.416439 2.571774 4.729544 4.239219 2.969532 4.237250 2.626744 6.498349 4.082203 5.176636 5.027818 4.962442 7.180360 1.792406 0.000000 9.346542 9.930562 2.114376 3.438854 4.557216 4.093586 5.910651 6.905541 4.466898 6.458834 8.143342 8.539691 7.814612 1.104598 10.345171 3.735768 4.752938 4.511131 3.842389 5.120731 2.341135 6.872027 3.754881 5.187220 5.175702 6.014015 8.403211 1.778667 1.799777 0.000000 2.122722 2.123407 8.631854 7.190574 6.608002 6.726609 5.200224 4.215223 7.183001 5.178772 2.935070 2.933367 4.216628 9.569945 1.106934 7.147171 6.859247 7.350535 7.381195 5.674582 9.035760 4.691345 8.234144 6.690604 7.253560 6.189265 4.702943 9.531498 9.572844 10.590691 0.000000 2.118745 2.118545 9.195121 7.829973 6.907508 7.626559 5.476742 4.446415 7.970708 5.454458 3.122065 3.121154 4.448508 10.319573 1.100820 7.869503 7.059159 7.483050 8.444085 6.680014 9.429307 4.894854 8.935093 7.283483 8.206276 6.475293 4.907071 10.413951 10.397584 11.260552 1.841669 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:9,14,6,10,13,5,8,15,7,4,12,11,3,2,1/CRV:4.3,5.3,7.3,9.3,11.3,12.3/rA:32OONCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s7;s6;s7;s1s8;s2s11;s10s12;s3;s1s2;s4;s5;s5;s6;s6;s3;s8;s9;s9;s9;s10;s13;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4359108 0.2725504 0.2459868 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= 7040 LenP2D= 23447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.52D-04 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= 179 179 179 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.483698011740 -671.541412700826 -0.057714689086 -671.722283788048 -0.180871087222 -671.731011164869 -0.008727376821 -671.752542703517 -0.021531538648 -671.753612652142 -0.001069948625 -671.753661335241 -0.000048683100 -671.753670757149 -0.000009421908 -671.753728997577 -0.000058240427 -671.753728790314 0.000000207263 -671.753729322984 -0.000000532671 -671.753729431514 -0.000000108530 -671.753729437157 -0.000000005643 -671.753729437608 -0.000000000451 -671.753729437647 -0.000000000038 -671.753729437639 0.000000000008 -671.753729438 16 6.684175174481e+02 -3.529389911791e+03 1.207138426538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148138232. IVT= 123802 IEndB= 123802 NGot= 2818572288 MDV= 2673599777 LenX= 2673599777 LenY= 2673565480 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023832. 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= 7.24D-15 1.01D-09 XBig12= 2.98D+02 9.48D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.06D+02 2.08D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 6.09D-01 9.45D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 5.55D-04 2.08D-03. 53 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 3.73D-08 1.93D-05. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 1.50D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 7.06D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.675 -11.682 134.106 12.085 5.926 97.366 311.776 -25.411 260.364 36.291 28.104 168.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.200S 2017-08-26T20:15:38.000+02:00 -18.80850 -18.80826 -13.97516 -10.01594 -9.96737 -9.96635 -9.92396 -9.91655 -9.91428 -9.91089 -9.90797 -9.90586 -9.89674 -9.88257 -9.86967 -1.02564 -0.94190 -0.81759 -0.78674 -0.71778 -0.68765 -0.68301 -0.64965 -0.61594 -0.58918 -0.57185 -0.56277 -0.54283 -0.49252 -0.46641 -0.46167 -0.46018 -0.44005 -0.43478 -0.41224 -0.39916 -0.39567 -0.38199 -0.36779 -0.36041 -0.35801 -0.34994 -0.33410 -0.33022 -0.32735 -0.32176 -0.31383 -0.30555 -0.30293 -0.28893 -0.28299 -0.27492 -0.26231 -0.21907 -0.18119 -0.16292 -0.03745 -0.02877 0.02915 0.05286 0.06492 0.06779 0.09312 0.09699 0.10152 0.10415 0.11126 0.12174 0.12607 0.13263 0.13903 0.15267 0.15772 0.16161 0.16496 0.17103 0.17832 0.17899 0.18356 0.18916 0.19667 0.20396 0.20865 0.22082 0.22935 0.23087 0.23859 0.24223 0.24723 0.26113 0.26624 0.28098 0.28953 0.30337 0.30766 0.31213 0.31709 0.32463 0.32869 0.33370 0.35764 0.36043 0.37469 0.37534 0.38167 0.38647 0.39125 0.40816 0.41377 0.41730 0.42263 0.43443 0.44169 0.45097 0.45614 0.47752 0.50168 0.52171 0.52412 0.52702 0.53572 0.57194 0.59227 0.61111 0.62166 0.64005 0.64708 0.67254 0.72482 0.75613 0.76820 0.78542 0.80611 0.81430 0.81887 0.83497 0.84404 0.87205 0.89650 0.92288 0.93977 0.95059 0.95217 0.97304 1.00716 1.01491 1.04108 1.05867 1.07093 1.07599 1.08696 1.10114 1.10361 1.12108 1.13374 1.15428 1.17089 1.18254 1.18869 1.21065 1.21933 1.28639 1.33130 1.36698 1.40122 1.44185 1.52527 1.74199 1.75768 22.30179 22.45803 22.50241 22.54504 22.56412 22.56869 22.61892 22.65134 22.67069 22.69038 22.70758 22.78142 31.51872 41.53094 41.54574 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 N C 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 -0.269095 -0.265038 -0.339294 -0.019040 -0.649426 -0.389239 0.571781 -0.537607 -0.702021 -0.404201 0.193561 0.159204 -0.338562 -0.643639 -0.204233 0.205120 0.242079 0.193644 0.207163 0.221871 0.256578 0.257556 0.245271 0.208148 0.206071 0.234749 0.247562 0.231309 0.192602 0.217585 0.229928 0.239610 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 N C C C C C C C C C C C C -0.269095 -0.265038 -0.082716 0.186080 -0.213702 0.039795 0.571781 -0.280051 -0.042530 -0.169451 0.193561 0.159204 -0.091000 -0.002143 0.265305 0.00000 1.90305321e-01 -3.39765679e-01 -2.91928513e-01 1.95674645e+02 -1.16823718e+01 1.34105519e+02 1.20854114e+01 5.92627543e+00 9.73658603e+01 -27.3211 -10.0049 -3.1896 -0.0003 -0.0002 0.0004 19.9409 40.8921 56.1556 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 13.7607 40.8432 56.1471 83.7050 92.3653 126.4600 163.7006 184.0997 194.2926 221.5527 236.9143 268.7993 295.7308 327.2662 329.2035 411.0103 419.1384 455.1645 516.5085 548.0035 590.2952 622.9553 654.7058 676.6284 715.7903 750.9969 763.9466 780.0737 786.5517 818.5528 838.7275 875.2042 903.5463 927.5315 928.9778 954.0079 973.4728 980.7392 1055.2008 1056.6550 1065.9111 1071.1625 1100.4359 1107.0656 1126.8335 1129.9835 1159.7761 1175.4525 1186.9390 1192.9958 1251.6610 1264.5824 1271.0512 1280.8919 1316.1136 1337.4384 1357.7139 1362.9779 1384.1574 1394.0607 1435.9841 1437.9303 1453.4570 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