Gaussian 09 GINC-KIMIK2027 CBGUSER 000036793 EM64L-G09RevD.01 4-May-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:14,15,11,12,9,13,5,7,6,4,10,8,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:32OONCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s3;s9;s10s12;s11;s2;s4;s5;s5;s7;s7;s3;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27815.inp" -scrdir="/scratch/" chk=000036793.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 000036793 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 7 7 8 9 9 10 11 11 11 12 12 13 14 14 14 15 15 15 4 8 10 15 7 11 21 5 7 16 6 17 18 8 9 19 20 10 12 22 13 14 23 24 13 25 26 27 28 29 30 31 32 1.4521 1.3713 1.3561 1.429 1.4482 1.4597 1.0196 1.5366 1.5199 1.0999 1.4797 1.0936 1.0954 1.3864 1.3828 1.0975 1.0978 1.3814 1.3974 1.0846 1.396 1.4943 1.0965 1.0965 1.4048 1.0868 1.0852 1.0956 1.0954 1.095 1.0951 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 7 7 11 1 1 1 5 5 7 4 4 4 6 6 17 5 5 8 3 3 3 4 4 19 1 1 6 6 6 12 2 2 8 3 3 3 14 14 23 9 9 13 10 10 12 11 11 11 27 27 28 2 2 2 30 30 31 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 15 11 21 21 5 7 16 7 16 16 6 17 18 17 18 18 8 9 9 4 19 20 19 20 20 6 10 10 12 22 22 8 13 13 14 23 24 23 24 24 13 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 103.9649 117.2482 111.2622 110.0636 109.763 108.7866 108.9109 106.6091 112.5654 109.8865 109.8932 99.1481 111.7525 112.6718 113.2387 109.698 109.9822 109.4838 129.5779 120.8644 110.3723 111.0185 110.9009 108.9376 109.2882 106.2137 113.4705 124.5454 121.9761 118.1743 121.2355 120.589 121.5202 120.7289 117.7506 111.3179 109.8572 110.1126 108.7613 109.1331 107.57 120.6403 119.7024 119.6556 120.5894 123.3994 116.011 111.518 111.4637 110.4945 107.9379 107.6144 107.6391 111.4251 111.4408 107.2051 112.1788 107.1328 107.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 15 15 10 10 10 11 11 11 21 21 21 7 7 7 21 21 21 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 1 1 6 6 6 6 22 22 2 2 8 8 3 3 3 23 23 23 24 24 24 9 9 25 25 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 4 4 4 8 8 10 10 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 5 7 16 6 10 8 13 30 31 32 4 19 20 4 19 20 14 23 24 14 23 24 6 17 18 6 17 18 6 17 18 3 19 20 3 19 20 3 19 20 8 9 8 9 8 9 1 10 1 10 12 22 12 22 2 13 2 13 13 25 13 25 12 26 12 26 27 28 29 27 28 29 27 28 29 10 26 10 26 21.7704 144.7948 -96.6809 -12.4599 168.5517 179.9935 -0.2458 63.2519 -62.8891 -179.8256 179.5728 -59.5264 58.3084 -58.5305 62.3702 -179.795 -179.0725 -58.541 59.7566 58.8565 179.388 -62.3144 -22.0575 -141.6969 93.872 -142.8596 97.501 -26.9301 94.3095 -25.3298 -149.761 -179.6682 58.1974 -57.45 -58.9373 178.9282 63.2808 63.8897 -58.2447 -173.8921 14.4412 -168.7206 132.9741 -50.1877 -103.7449 73.0934 -2.0065 177.0112 -179.1677 -0.15 -177.0104 2.6003 -0.4832 179.1274 -0.6975 179.535 -179.6036 0.6289 0.6253 -179.8489 -178.988 0.5378 179.7544 -0.0671 -0.4762 179.7024 -60.8618 59.852 179.4929 177.9639 -61.3223 58.3186 60.88 -178.4062 -58.7653 -0.1466 179.6876 -179.6725 0.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6912 LenP2D= 22747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.91D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00465 0.00619 0.00842 0.00926 0.01300 0.01675 0.01813 0.02065 0.02101 0.02103 0.02215 0.02220 0.02245 0.02253 0.02264 0.02380 0.03856 0.04537 0.04614 0.04843 0.04991 0.05528 0.05696 0.05793 0.05870 0.05908 0.07911 0.08630 0.09075 0.09121 0.09240 0.10377 0.10693 0.11828 0.12487 0.12806 0.14876 0.15632 0.15990 0.15995 0.16002 0.16024 0.16028 0.16071 0.16207 0.16659 0.20499 0.21570 0.22000 0.22138 0.23180 0.23529 0.23770 0.24507 0.24879 0.27243 0.29394 0.29918 0.32318 0.33111 0.33691 0.33981 0.34037 0.34094 0.34120 0.34139 0.34193 0.34221 0.34238 0.34257 0.34339 0.34410 0.34693 0.34976 0.35245 0.35522 0.35801 0.37202 0.38555 0.39989 0.41508 0.43800 0.44317 0.45677 0.45918 0.47552 0.48776 0.49799 0.55052 RFO step: Lambda=-4.02207785D-08. 1 2 0.00096635 0.00000087 0.00000120 0.00000116 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 2.86078 2.65870 2.64960 2.76603 2.79280 2.80007 1.94816 2.94081 2.91259 2.08728 2.87938 2.09075 2.08595 2.66285 2.66222 2.10787 2.09284 2.67495 2.67398 2.06920 2.68216 2.90658 2.09310 2.11452 2.67872 2.06993 2.06800 2.09238 2.08637 2.08769 2.09370 2.09387 2.07845 1.84971 2.04082 2.00654 1.94489 1.93538 1.85771 1.87400 1.84232 1.97885 1.97329 1.92812 1.79355 1.94867 1.91457 1.93509 1.99399 1.87857 1.88989 2.29027 2.10235 1.92078 1.99135 1.89056 1.89385 1.89680 1.86795 1.98518 2.16925 2.12868 2.06614 2.11061 2.10643 2.03987 2.19397 2.04935 1.93420 1.88016 1.96348 1.91410 1.91063 1.85919 2.11267 2.09318 2.07733 2.10716 2.09540 2.08062 1.93983 1.92642 1.93380 1.88598 1.87874 1.89747 1.94432 1.94479 1.83295 1.91043 1.91516 1.91480 -0.27497 1.84950 -2.37641 0.15770 -2.99726 -3.12998 0.01327 1.06288 -1.07623 3.13501 2.95345 -1.19626 0.88200 -1.10877 1.02470 3.10296 3.12931 -1.05992 0.98389 0.90352 2.99748 -1.24189 0.28345 -1.79137 2.41089 -1.77291 2.43546 0.35453 2.29822 0.22340 -1.85753 3.03007 0.83991 -1.18550 -1.20625 2.88678 0.86137 1.02939 -1.16077 3.09701 -0.19588 2.98610 1.88842 -1.21279 -2.26851 0.91346 0.02978 -3.09880 3.13614 0.00756 3.09417 -0.04430 -0.00293 -3.14141 0.00991 -3.13320 3.13708 -0.00603 -0.00287 3.13926 3.13562 -0.00544 3.14007 0.00279 0.00015 -3.13713 -1.08377 1.00854 3.11133 3.12585 -1.06502 1.03776 1.09194 -3.09894 -0.99615 0.00429 -3.14158 -3.13783 -0.00052 0.00004 -0.00006 -0.00003 -0.00002 0.00005 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00003 0.00006 -0.00001 0.00001 0.00006 0.00002 0.00002 0.00003 -0.00011 0.00000 0.00007 -0.00004 -0.00004 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00015 -0.00004 0.00001 -0.00005 -0.00006 0.00004 -0.00003 -0.00001 0.00010 -0.00007 0.00000 0.00000 -0.00006 0.00002 0.00010 -0.00002 0.00002 0.00000 -0.00009 -0.00001 -0.00009 0.00008 0.00006 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00002 0.00001 0.00007 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00071 -0.00080 -0.00069 0.00042 0.00038 0.00016 0.00012 -0.00022 -0.00021 -0.00021 0.00063 0.00067 0.00067 0.00048 0.00052 0.00052 0.00028 0.00026 0.00021 0.00046 0.00043 0.00039 0.00071 0.00082 0.00069 0.00084 0.00094 0.00082 0.00073 0.00083 0.00071 -0.00037 -0.00035 -0.00049 -0.00049 -0.00047 -0.00061 -0.00044 -0.00042 -0.00056 -0.00048 -0.00035 -0.00054 -0.00042 -0.00045 -0.00032 0.00005 0.00009 -0.00006 -0.00002 -0.00013 -0.00012 0.00001 0.00002 0.00004 0.00008 0.00000 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00008 0.00009 0.00008 0.00003 0.00005 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00007 -0.00010 -0.00008 -0.00006 0.00016 0.00006 0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00006 0.00000 -0.00021 -0.00010 -0.00002 0.00022 -0.00013 0.00009 -0.00005 -0.00010 -0.00005 -0.00003 0.00007 0.00000 0.00004 -0.00002 0.00000 -0.00006 0.00006 0.00006 -0.00009 0.00004 -0.00006 0.00009 -0.00003 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00010 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00002 -0.00003 -0.00002 -0.00010 0.00011 0.00003 -0.00001 0.00012 0.00033 0.00046 -0.00026 -0.00023 -0.00025 0.00123 0.00114 0.00107 0.00092 0.00082 0.00075 -0.00006 -0.00003 -0.00007 0.00032 0.00034 0.00031 0.00016 0.00021 0.00021 -0.00015 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0.00003 0.00000 -0.00002 0.00009 -0.00007 -0.00005 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00081 -0.00069 -0.00066 0.00041 0.00050 0.00049 0.00057 -0.00048 -0.00044 -0.00045 0.00187 0.00181 0.00174 0.00140 0.00134 0.00127 0.00022 0.00022 0.00014 0.00078 0.00078 0.00069 0.00087 0.00103 0.00090 0.00069 0.00084 0.00072 0.00069 0.00084 0.00072 -0.00092 -0.00079 -0.00091 -0.00087 -0.00074 -0.00086 -0.00090 -0.00078 -0.00089 -0.00065 -0.00055 -0.00078 -0.00068 -0.00069 -0.00059 0.00017 0.00009 0.00008 -0.00001 -0.00010 -0.00009 0.00001 0.00003 -0.00003 -0.00010 0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00008 0.00010 0.00009 0.00008 0.00013 0.00013 0.00012 0.00013 0.00012 0.00011 -0.00001 -0.00007 -0.00003 -0.00009 2.86088 2.65866 2.64951 2.76598 2.79302 2.80014 1.94818 2.94088 2.91246 2.08728 2.87949 2.09075 2.08592 2.66283 2.66220 2.10785 2.09286 2.67496 2.67402 2.06919 2.68218 2.90653 2.09312 2.11452 2.67872 2.06993 2.06801 2.09238 2.08637 2.08772 2.09370 2.09388 2.07846 1.84962 2.04087 2.00639 1.94464 1.93529 1.85763 1.87416 1.84223 1.97891 1.97323 1.92812 1.79341 1.94864 1.91465 1.93503 1.99405 1.87865 1.88987 2.29022 2.10241 1.92075 1.99125 1.89051 1.89387 1.89695 1.86797 1.98520 2.16924 2.12866 2.06610 2.11064 2.10644 2.03990 2.19396 2.04932 1.93429 1.88009 1.96343 1.91410 1.91067 1.85917 2.11266 2.09317 2.07735 2.10718 2.09537 2.08062 1.93988 1.92640 1.93380 1.88595 1.87872 1.89747 1.94434 1.94479 1.83299 1.91040 1.91516 1.91479 -0.27578 1.84881 -2.37706 0.15811 -2.99676 -3.12950 0.01384 1.06241 -1.07667 3.13456 2.95532 -1.19446 0.88374 -1.10737 1.02604 3.10423 3.12953 -1.05969 0.98403 0.90430 2.99826 -1.24120 0.28432 -1.79035 2.41179 -1.77222 2.43630 0.35525 2.29890 0.22424 -1.85682 3.02915 0.83912 -1.18640 -1.20712 2.88604 0.86051 1.02849 -1.16154 3.09612 -0.19653 2.98555 1.88764 -1.21347 -2.26920 0.91288 0.02995 -3.09871 3.13622 0.00756 3.09407 -0.04439 -0.00292 -3.14139 0.00988 -3.13331 3.13715 -0.00604 -0.00288 3.13928 3.13560 -0.00544 3.14000 0.00278 0.00016 -3.13706 -1.08367 1.00864 3.11142 3.12599 -1.06490 1.03788 1.09207 -3.09881 -0.99603 0.00428 3.14154 -3.13786 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.004516 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.770595e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 14 14 14 15 15 15 4 8 10 15 7 11 21 5 7 16 6 17 18 8 9 19 20 10 12 22 13 14 23 24 13 25 26 27 28 29 30 31 32 1.5139 1.4069 1.4021 1.4637 1.4779 1.4817 1.0309 1.5562 1.5413 1.1045 1.5237 1.1064 1.1038 1.4091 1.4088 1.1154 1.1075 1.4155 1.415 1.095 1.4193 1.5381 1.1076 1.119 1.4175 1.0954 1.0943 1.1072 1.1041 1.1048 1.1079 1.108 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 7 7 11 1 1 1 5 5 7 4 4 4 6 6 17 5 5 8 3 3 3 4 4 19 1 1 6 6 6 12 2 2 8 3 3 3 14 14 23 9 9 13 10 10 12 11 11 11 27 27 28 2 2 2 30 30 31 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 15 11 21 21 5 7 16 7 16 16 6 17 18 17 18 18 8 9 9 4 19 20 19 20 20 6 10 10 12 22 22 8 13 13 14 23 24 23 24 24 13 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 105.9808 116.9302 114.9665 111.4342 110.8889 106.4389 107.3721 105.557 113.3796 113.0613 110.4734 102.7628 111.6505 109.6967 110.8723 114.2473 107.6343 108.2828 131.2226 120.4558 110.0526 114.0957 108.3212 108.5095 108.6789 107.0255 113.7423 124.2887 121.9645 118.3811 120.9289 120.6897 116.876 125.705 117.419 110.8215 107.7254 112.4988 109.6701 109.4711 106.5235 121.0469 119.9306 119.0225 120.7312 120.0576 119.2108 111.144 110.3756 110.7984 108.0585 107.6437 108.7172 111.4015 111.4285 105.0203 109.4598 109.7307 109.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 15 15 10 10 10 11 11 11 21 21 21 7 7 7 21 21 21 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 1 1 6 6 6 6 22 22 2 2 8 8 3 3 3 23 23 23 24 24 24 9 9 25 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 4 4 4 8 8 10 10 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 5 7 16 6 10 8 13 30 31 32 4 19 20 4 19 20 14 23 24 14 23 24 6 17 18 6 17 18 6 17 18 3 19 20 3 19 20 3 19 20 8 9 8 9 8 9 1 10 1 10 12 22 12 22 2 13 2 13 13 25 13 25 12 26 12 26 27 28 29 27 28 29 27 28 29 10 26 10 -15.7549 105.9683 -136.1582 9.0357 -171.7302 -179.3349 0.7603 60.8987 -61.6632 179.623 169.2203 -68.5408 50.5348 -63.528 58.7109 177.7866 179.296 -60.7288 56.3727 51.768 171.7432 -71.1552 16.2405 -102.638 138.1336 -101.58 139.5414 20.313 131.6782 12.7997 -106.4287 173.6103 48.1235 -67.924 -69.1129 165.4004 49.3529 58.9798 -66.507 177.4455 -11.2229 171.0909 108.1986 -69.4877 -129.9761 52.3377 1.7062 -177.5479 179.6875 0.4333 177.2831 -2.5384 -0.1682 -179.9897 0.5677 -179.5194 179.7413 -0.3457 -0.1643 179.8663 179.6577 -0.3117 179.9129 0.16 0.0085 -179.7444 -62.0952 57.7852 178.2662 179.0982 -61.0214 59.4595 62.5637 -177.5559 -57.0749 0.2458 180.0007 -179.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,15,11,12,9,13,5,7,6,4,10,8,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:32OONCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s3;s9;s10s12;s11;s2;s4;s5;s5;s7;s7;s3;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868075 0.000000 3.699074 6.563583 0.000000 1.452086 4.244711 2.437151 0.000000 2.430397 4.718940 2.949551 1.536599 0.000000 2.305810 3.662785 4.324874 2.296467 1.479739 0.000000 2.418502 5.244880 1.448176 1.519879 2.542354 3.594391 0.000000 1.371270 2.388672 4.582998 2.224859 2.340979 1.386379 3.484746 0.000000 3.599463 4.183365 5.537853 3.659885 2.590163 1.382763 4.933098 2.408524 0.000000 2.436576 1.356057 5.937291 3.563489 3.661106 2.420460 4.761570 1.381382 2.827322 0.000000 4.818665 7.631038 1.459715 3.747024 4.296935 5.648491 2.400241 5.817078 6.856136 7.127464 0.000000 4.119389 3.674417 6.707282 4.594543 3.812631 2.385216 5.909716 2.754093 1.397358 2.432695 8.008160 0.000000 3.671916 2.392114 6.874871 4.556912 4.226512 2.766227 5.839264 2.377552 2.434512 1.395974 8.124753 1.404776 0.000000 6.106409 8.959860 2.439198 4.875612 5.167671 6.618030 3.729292 6.995315 7.709061 8.350441 1.494307 8.966548 9.247316 0.000000 4.293743 1.429030 7.985965 5.650853 6.003768 4.797064 6.668400 3.668713 5.003547 2.378127 9.049477 4.129064 2.724558 10.382093 0.000000 2.057030 4.585986 2.725542 1.099891 2.172715 2.834863 2.158112 2.758124 4.088247 3.975255 4.076728 4.985871 4.940747 5.050602 5.952872 0.000000 3.304351 5.544524 3.077542 2.191464 1.093569 2.159277 3.122479 3.184741 2.927570 4.441685 4.472657 4.246426 4.855824 5.065938 6.790769 2.359288 0.000000 2.997789 5.244187 2.918660 2.204202 1.095369 2.117103 2.631338 2.958823 3.002119 4.206805 4.038477 4.229508 4.711834 4.883408 6.503151 3.056190 1.792877 0.000000 2.639827 5.285619 2.107603 2.144153 3.480895 4.346512 1.097547 3.933063 5.724479 5.069144 2.666285 6.564952 6.291518 4.058338 6.694021 2.466021 4.038731 3.689046 0.000000 2.639358 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6.708123 4.716463 4.315887 2.815841 5.479038 2.422514 2.465881 1.419338 7.625999 1.417520 0.000000 6.245904 8.754150 2.486259 4.948009 5.303918 6.493027 3.840353 6.909023 7.438366 8.165838 1.538096 8.607147 8.930771 0.000000 4.306543 1.463718 7.801476 5.761223 6.106454 4.912169 6.347415 3.729490 5.164414 2.442817 8.657192 4.314384 2.897432 10.119309 0.000000 2.099690 4.903868 2.728290 1.104542 2.233481 3.264585 2.187798 3.141096 4.637736 4.457852 4.170712 5.603281 5.534050 5.090780 6.359863 0.000000 3.089433 5.347805 3.736858 2.217279 1.106380 2.178760 3.450887 3.048309 3.086263 4.335301 5.094351 4.338568 4.839470 5.808511 6.668502 2.407907 0.000000 3.315052 5.583443 2.705348 2.190473 1.103835 2.218459 2.602833 3.222638 3.045295 4.521919 3.771232 4.370560 4.964663 4.563199 6.904877 2.878224 1.783947 0.000000 2.583842 4.823330 2.185036 2.170552 3.521119 4.114102 1.115438 3.646391 5.409836 4.678196 2.896096 6.143887 5.844126 4.284138 6.186150 2.554056 4.326264 3.691381 0.000000 2.749858 4.761457 2.107048 2.166885 2.739782 3.137242 1.107481 3.125163 4.191964 4.180611 2.669078 5.010313 5.009870 4.109653 6.065271 3.090223 3.783262 2.574751 1.787209 0.000000 4.062293 6.812455 1.030921 2.730860 3.527178 4.830735 2.088176 5.001422 6.064300 6.337443 2.085101 7.196444 7.315603 2.649852 8.257195 2.551740 3.913243 3.295275 2.505770 2.982375 0.000000 4.541990 5.366098 5.674817 4.365661 2.983203 2.183881 5.126044 3.442845 1.094971 3.967572 6.581095 2.186963 3.459090 7.444642 6.236852 5.148413 3.217280 3.063784 6.039104 4.689849 6.315363 0.000000 5.076391 7.185571 2.102785 4.069311 4.370305 5.156543 2.737317 5.489444 5.992867 6.571745 1.107623 6.982524 7.239189 2.177032 8.445110 4.657938 5.210724 3.637920 3.272618 2.443062 2.972039 6.127805 0.000000 5.159967 7.362582 2.171753 4.250804 5.088629 5.975643 2.783776 5.967687 7.060889 7.048111 1.118958 7.985985 7.984789 2.182929 8.656199 4.541556 5.852880 4.639395 2.738558 2.994187 2.557376 7.371670 1.784342 0.000000 5.292615 4.675550 7.474946 5.794435 4.830370 3.422526 6.539358 3.891056 2.179167 3.448842 8.316146 1.095361 2.171582 9.424402 4.958618 6.645581 5.189152 5.185044 7.184089 5.950738 8.164089 2.520420 7.772021 8.896338 0.000000 4.664268 2.792312 7.729629 5.745410 5.408965 3.909968 6.455148 3.422996 3.447848 2.183584 8.594127 2.172794 1.094339 9.935701 2.586331 6.541108 5.912780 6.048014 6.729565 5.948079 8.345309 4.350735 8.171007 8.892252 2.483003 0.000000 6.465975 9.096004 2.778144 5.147309 5.668081 6.967171 4.162805 7.296288 8.022847 8.595781 2.195529 9.211942 9.467655 1.107242 10.499857 5.054026 6.039996 5.066148 4.459932 4.678087 2.509944 8.072186 3.105770 2.552206 10.083316 10.487751 0.000000 6.401589 8.949168 2.731222 5.005050 5.041296 6.280886 4.131644 6.910534 7.101284 8.206592 2.183389 8.354215 8.843737 1.104060 10.320442 5.171243 5.434183 4.175879 4.803993 4.338865 2.946863 6.956551 2.526179 3.104050 9.103157 9.877922 1.789645 0.000000 7.124077 9.495696 3.446924 5.906277 6.259242 7.351609 4.671845 7.747434 8.227673 8.937343 2.189280 9.345832 9.666301 1.104756 10.812186 6.117790 6.828471 5.467680 5.016939 4.785710 3.685239 8.214716 2.522789 2.510100 10.122455 10.634425 1.785494 1.795061 0.000000 4.805847 2.133900 8.427411 6.228567 6.394461 5.129510 7.013808 4.086404 5.206167 2.763617 9.385919 4.232991 2.881096 10.801094 1.107939 6.766272 6.808988 7.255544 6.952337 6.773227 8.848430 6.232859 9.181963 9.472699 4.746525 2.384958 11.168011 10.918463 11.548445 0.000000 4.821760 2.134302 8.030512 6.183156 6.426812 5.143300 6.589394 4.097053 5.216750 2.769523 8.744524 4.237285 2.882349 10.229862 1.108028 6.918137 7.098654 7.095050 6.471801 6.128000 8.600424 6.245108 8.401459 8.741457 4.746797 2.374423 10.711201 10.426431 10.841635 1.809203 0.000000 4.732035 2.046126 8.208888 6.231902 6.796584 5.741034 6.736698 4.446912 6.146911 3.321043 9.031448 5.381991 3.970305 10.512462 1.099869 6.724808 7.356093 7.617035 6.398666 6.547188 8.591082 7.233307 8.900125 8.905919 6.055611 3.680155 10.821677 10.810620 11.186957 1.805556 1.805401 0.000000 1.1915484 0.2706887 0.2401106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 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 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= 6952 LenP2D= 22812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.44D-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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.468658290435 -671.553389545423 -0.084731254988 -671.712455549706 -0.159066004283 -671.719043489042 -0.006587939336 -671.738035625877 -0.018992136835 -671.739043766783 -0.001008140906 -671.739065741042 -0.000021974259 -671.739073909961 -0.000008168919 -671.738985497747 0.000088412214 -671.738985653148 -0.000000155401 -671.738985705648 -0.000000052499 -671.738985748619 -0.000000042971 -671.738985755198 -0.000000006579 -671.738985755410 -0.000000000212 -671.738985755455 -0.000000000045 -671.738985755469 -0.000000000014 -671.738985755 16 6.696740446259e+02 -3.539215702322e+03 1.211481913459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57510727e-02 1.20132209e-01 -1.94174230e-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 0.002341856 -0.023576142 0.002535514 0.014750404 -0.036002315 -0.002440865 0.001369534 0.011661508 0.007380895 0.038544754 0.002080401 -0.001021735 0.002603076 -0.002243761 -0.003961284 -0.009235806 0.013656572 0.000073612 -0.012329898 -0.008487725 -0.002914350 -0.007344461 -0.001706339 0.002367825 -0.004199562 0.013314399 0.000920061 -0.022244699 0.010381648 0.001982065 -0.002043902 -0.001367065 0.002594066 -0.006782490 0.004668178 0.001144671 -0.009048509 0.024606682 0.001922464 0.016480540 0.009802943 -0.001752573 -0.009101130 -0.014470801 0.000340219 0.000849132 0.000535416 -0.008011968 0.004284313 0.003700201 -0.000530435 0.008421447 0.001018772 0.003493087 -0.001703370 -0.014554469 -0.001953580 -0.000261670 0.003257142 0.005449210 0.001862684 0.003795994 -0.010265641 0.002744793 0.006741171 -0.000203536 -0.004679071 -0.000789384 0.005869667 0.003482741 -0.015452815 0.000218185 -0.004690787 0.003795541 0.000262508 -0.003670918 -0.005740286 -0.000099165 0.002039857 0.000845656 -0.007337279 -0.001698517 0.005444546 0.001182609 0.006608448 -0.002409541 0.001947402 -0.005936684 0.006603572 -0.003497374 -0.005195438 0.006310550 0.004801932 0.003783332 -0.005420249 -0.000496210 0.038544754 0.009118488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.760172016720 -671.760202807058 -0.000030790338 -671.760138192579 0.000064614479 -671.760137629585 0.000000562994 -671.760138560206 -0.000000930621 -671.760138575602 -0.000000015397 -671.760138598606 -0.000000023003 -671.760138599410 -0.000000000804 -671.760138599460 -0.000000000051 -671.760138599476 -0.000000000015 -671.760138599 10 6.684229828072e+02 -3.515409342317e+03 1.200472589351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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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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 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0.94264 0.03352 0.04298 0.16605 1.17424 0.81417 0.72317 0.66475 0.89083 0.87245 0.92381 0.12527 0.13140 0.22578 1.17435 0.81399 0.75253 0.38807 0.87604 0.90199 0.82667 -0.02869 -0.13214 0.16555 1.17434 0.81421 0.73449 0.62034 0.80008 0.91383 0.91885 0.03856 0.22683 0.16550 1.17437 0.81381 0.76699 0.34554 0.86962 0.87031 0.82325 0.00257 0.09659 0.16536 1.17435 0.81412 0.74652 0.55203 0.89150 0.92198 0.81068 0.10983 0.19016 0.21457 1.17439 0.81394 0.76933 0.32008 0.91034 0.78016 0.86226 -0.01751 0.00046 0.16783 1.17435 0.81434 0.73354 0.60257 0.84921 0.92003 0.85163 0.05449 0.18633 0.13275 1.17439 0.81416 0.75044 0.52910 0.89609 0.90389 0.80927 0.05614 0.07492 0.22844 1.17432 0.81414 0.74580 0.53240 0.90995 0.89798 0.82526 0.17133 0.03077 0.25157 1.17425 0.81435 0.72529 0.68380 0.87593 0.91716 0.91389 0.14569 0.21287 0.22430 1.17435 0.81431 0.74819 0.68548 0.73939 0.95290 0.94258 0.07868 0.22025 0.17963 0.51937 0.25227 0.51148 0.25441 0.50630 0.23037 0.51204 0.26290 0.51375 0.26335 0.50656 0.24982 0.51586 0.24517 0.51627 0.27062 0.51335 0.30232 0.51632 0.26437 0.51576 0.24510 0.51046 0.28619 0.50888 0.26032 0.50973 0.27629 0.51163 0.26922 0.51178 0.27039 0.51316 0.24240 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 -0.260516 -0.250192 -0.293137 -0.078386 -0.545867 0.261645 -0.407030 0.071595 -0.425745 0.218727 -0.319251 -0.236836 -0.353514 -0.687537 -0.535747 0.228358 0.234110 0.263338 0.225056 0.222897 0.243618 0.238968 0.213107 0.184337 0.219311 0.239136 0.203351 0.230805 0.213983 0.219149 0.217828 0.244439 0.00000 2.23167298e-01 6.79813630e-02 2.95541763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5672 0.1728 0.7512 0.9570 -69.3061 -88.9597 -89.6912 0.8803 -6.0566 -1.5075 13.3463 -6.3074 -7.0389 0.8803 -6.0566 -1.5075 -75.7862 5.5364 14.1409 -25.5475 -43.1929 19.9866 2.1839 -0.0672 14.7093 2.8721 -4476.0038 -912.3239 -361.4876 29.9024 -42.9819 -4.0302 -19.9278 -0.6659 -39.3358 -922.7051 -849.4189 -230.1575 9.7830 -20.1842 -17.2411 0 -671.7601386 5.64E-9 2.034E-5 9.9226153,-4.689388,-5.2332273,0.6545024,-4.5029352,-1.1207951 C01 [X(C12H17N1O2)] 0.2231673 0.0679814 0.2955418 @ -0.000082983 0.000007875 0.000016971 -0.000008272 0.000031034 0.000036703 0.000045379 0.000027928 0.000014059 0.000049431 -0.000021944 0.000023257 0.000019304 0.000027415 0.000014594 -0.000051232 -0.000034836 -0.000003164 -0.000053879 -0.000009915 -0.000033781 0.000065868 -0.000017806 -0.000046284 0.000026898 0.000015069 -0.000006841 -0.000022418 -0.000030036 -0.000008456 0.000027997 0.000002490 -0.000010231 -0.000010739 0.000010196 0.000006247 0.000006859 -0.000013388 -0.000005026 -0.000023596 -0.000016176 -0.000001543 0.000016936 0.000012812 -0.000011056 0.000000725 -0.000014480 0.000007737 0.000000374 -0.000006551 -0.000005902 -0.000002213 0.000016247 -0.000015127 0.000000638 -0.000003676 0.000016788 0.000003339 0.000005525 0.000002219 -0.000017113 -0.000006613 -0.000001542 0.000001474 0.000002152 -0.000009418 -0.000001948 0.000003648 0.000001801 -0.000001405 -0.000001455 0.000001512 0.000001709 0.000006071 -0.000009212 0.000000327 0.000009732 0.000001627 0.000002458 0.000001019 0.000000412 0.000004463 0.000001628 -0.000003125 0.000007577 0.000000605 0.000006879 -0.000000001 -0.000001582 0.000004771 0.000000661 0.000000214 0.000007388 -0.000006616 -0.000003203 0.000007741 190.13389999999993 AuxInfo=1/0/N:14,15,11,12,9,13,5,7,6,4,10,8,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:32OONCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s3;s9;s10s12;s11;s2;s4;s5;s5;s7;s7;s3;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000036793 EM64L-G09RevD.01 4-May-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:14,15,11,12,9,13,5,7,6,4,10,8,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:32OONCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s3;s9;s10s12;s11;s2;s4;s5;s5;s7;s7;s3;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28665.inp" -scrdir="/scratch/" chk=000036793-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 000036793 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| 0.000179 0.000049 0.124744 0.030551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177296e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.7536117951 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:14,15,11,12,9,13,5,7,6,4,10,8,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:32OONCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s3;s9;s10s12;s11;s2;s4;s5;s5;s7;s7;s3;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.843363 0.000000 3.775133 6.389910 0.000000 1.513858 4.307170 2.474215 0.000000 2.459055 4.757014 3.107881 1.556209 0.000000 2.358278 3.714486 4.276073 2.406476 1.523702 0.000000 2.461833 4.945329 1.477886 1.541277 2.588613 3.365419 0.000000 1.406925 2.400837 4.521890 2.333234 2.377897 1.409120 3.265582 0.000000 3.673620 4.271383 5.430152 3.797495 2.671230 1.408787 4.624251 2.445964 0.000000 2.495405 1.402106 5.821915 3.704733 3.736049 2.470063 4.478614 1.415520 2.872610 0.000000 4.955897 7.320377 1.481732 3.827266 4.378679 5.383506 2.495652 5.621335 6.398376 6.803585 0.000000 4.197417 3.785358 6.539811 4.749173 3.903062 2.425294 5.534329 2.795802 1.415012 2.465792 7.446551 0.000000 3.749260 2.510631 6.708122 4.716463 4.315887 2.815841 5.479038 2.422513 2.465881 1.419338 7.625998 1.417520 0.000000 6.245904 8.754150 2.486260 4.948009 5.303918 6.493027 3.840354 6.909024 7.438366 8.165839 1.538097 8.607147 8.930772 0.000000 4.306544 1.463718 7.801476 5.761224 6.106454 4.912169 6.347415 3.729490 5.164414 2.442817 8.657192 4.314384 2.897432 10.119310 0.000000 2.099689 4.903868 2.728290 1.104543 2.233481 3.264585 2.187799 3.141097 4.637737 4.457852 4.170712 5.603282 5.534050 5.090780 6.359863 0.000000 3.089433 5.347805 3.736858 2.217280 1.106380 2.178760 3.450887 3.048309 3.086263 4.335301 5.094350 4.338568 4.839470 5.808512 6.668502 2.407907 0.000000 3.315052 5.583443 2.705348 2.190474 1.103835 2.218459 2.602833 3.222638 3.045295 4.521919 3.771232 4.370560 4.964663 4.563200 6.904877 2.878225 1.783947 0.000000 2.583842 4.823330 2.185036 2.170552 3.521119 4.114101 1.115437 3.646391 5.409836 4.678196 2.896095 6.143886 5.844126 4.284138 6.186150 2.554056 4.326264 3.691381 0.000000 2.749858 4.761457 2.107048 2.166885 2.739782 3.137242 1.107482 3.125163 4.191965 4.180611 2.669078 5.010313 5.009871 4.109653 6.065271 3.090224 3.783263 2.574751 1.787209 0.000000 4.062293 6.812456 1.030921 2.730861 3.527178 4.830735 2.088177 5.001423 6.064301 6.337443 2.085100 7.196445 7.315603 2.649852 8.257196 2.551741 3.913244 3.295276 2.505770 2.982376 0.000000 4.541990 5.366098 5.674817 4.365661 2.983203 2.183880 5.126044 3.442844 1.094971 3.967572 6.581094 2.186964 3.459090 7.444642 6.236853 5.148413 3.217280 3.063783 6.039104 4.689850 6.315363 0.000000 5.076391 7.185571 2.102785 4.069312 4.370305 5.156542 2.737317 5.489444 5.992868 6.571745 1.107623 6.982524 7.239189 2.177032 8.445110 4.657938 5.210725 3.637921 3.272618 2.443062 2.972039 6.127804 0.000000 5.159968 7.362582 2.171754 4.250804 5.088629 5.975643 2.783777 5.967688 7.060890 7.048111 1.118959 7.985986 7.984790 2.182929 8.656200 4.541557 5.852881 4.639396 2.738558 2.994188 2.557377 7.371670 1.784343 0.000000 5.292615 4.675550 7.474946 5.794435 4.830370 3.422526 6.539357 3.891055 2.179166 3.448842 8.316145 1.095361 2.171582 9.424402 4.958618 6.645580 5.189151 5.185043 7.184089 5.950738 8.164089 2.520420 7.772020 8.896339 0.000000 4.664268 2.792312 7.729628 5.745410 5.408965 3.909968 6.455148 3.422995 3.447848 2.183584 8.594126 2.172794 1.094339 9.935701 2.586331 6.541107 5.912780 6.048014 6.729565 5.948079 8.345309 4.350736 8.171007 8.892252 2.483003 0.000000 6.465975 9.096004 2.778144 5.147309 5.668081 6.967170 4.162805 7.296288 8.022848 8.595780 2.195529 9.211942 9.467655 1.107242 10.499857 5.054026 6.039997 5.066148 4.459932 4.678087 2.509943 8.072186 3.105770 2.552206 10.083316 10.487751 0.000000 6.401588 8.949168 2.731222 5.005050 5.041295 6.280886 4.131644 6.910533 7.101284 8.206591 2.183389 8.354215 8.843737 1.104059 10.320442 5.171243 5.434182 4.175879 4.803993 4.338865 2.946862 6.956551 2.526179 3.104050 9.103156 9.877922 1.789645 0.000000 7.124077 9.495696 3.446925 5.906277 6.259243 7.351609 4.671846 7.747434 8.227674 8.937343 2.189281 9.345832 9.666302 1.104757 10.812186 6.117790 6.828472 5.467681 5.016939 4.785710 3.685239 8.214716 2.522789 2.510099 10.122455 10.634425 1.785494 1.795061 0.000000 4.805847 2.133900 8.427411 6.228567 6.394461 5.129510 7.013807 4.086404 5.206167 2.763617 9.385918 4.232991 2.881096 10.801094 1.107939 6.766271 6.808988 7.255544 6.952337 6.773227 8.848430 6.232859 9.181963 9.472699 4.746525 2.384958 11.168010 10.918463 11.548445 0.000000 4.821760 2.134302 8.030511 6.183155 6.426812 5.143300 6.589394 4.097053 5.216750 2.769522 8.744523 4.237285 2.882349 10.229862 1.108028 6.918137 7.098654 7.095050 6.471801 6.127999 8.600424 6.245108 8.401459 8.741458 4.746797 2.374423 10.711201 10.426430 10.841635 1.809203 0.000000 4.732036 2.046126 8.208887 6.231902 6.796583 5.741034 6.736697 4.446912 6.146911 3.321043 9.031447 5.381991 3.970305 10.512463 1.099869 6.724807 7.356092 7.617035 6.398666 6.547187 8.591082 7.233306 8.900125 8.905919 6.055611 3.680154 10.821677 10.810619 11.186957 1.805555 1.805401 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:14,15,11,12,9,13,5,7,6,4,10,8,3,2,1/CRV:4.3,5.3,6.3,9.3,11.3,12.3/rA:32OONCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s1s6;s6;s2s8;s3;s9;s10s12;s11;s2;s4;s5;s5;s7;s7;s3;s9;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1915483 0.2706887 0.2401106 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= 6952 LenP2D= 22812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.44D-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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.517077823659 -671.588119097578 -0.071041273919 -671.730307117152 -0.142188019574 -671.738026864827 -0.007719747674 -671.758772037812 -0.020745172985 -671.760087008097 -0.001314970285 -671.760127990251 -0.000040982154 -671.760140465876 -0.000012475625 -671.760147116158 -0.000006650283 -671.760147037271 0.000000078887 -671.760147384863 -0.000000347592 -671.760147432952 -0.000000048089 -671.760147439439 -0.000000006487 -671.760147439661 -0.000000000222 -671.760147439700 -0.000000000038 -671.760147439688 0.000000000012 -671.760147440 16 6.684228608391e+02 -3.515409142715e+03 1.200472522641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023860. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.76D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.12D+02 2.21D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 5.67D-01 5.57D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.83D-04 1.16D-03. 55 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.35D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 9.55D-13 7.77D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 6.11D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.495 -5.344 146.347 -17.554 -4.792 99.431 277.400 -10.405 291.486 -45.755 -23.419 168.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1605.200S Thu May 4 20:56:51 2017 -18.78463 -18.77746 -13.98224 -9.95675 -9.95390 -9.94545 -9.94477 -9.92015 -9.91782 -9.90442 -9.90024 -9.89934 -9.89603 -9.89469 -9.88566 -0.96611 -0.95255 -0.82280 -0.76646 -0.71761 -0.68485 -0.67303 -0.65309 -0.62590 -0.59830 -0.54690 -0.54235 -0.52942 -0.52216 -0.46380 -0.43945 -0.43834 -0.42808 -0.42075 -0.40898 -0.40555 -0.39432 -0.38935 -0.37834 -0.35500 -0.35261 -0.34754 -0.33310 -0.32950 -0.31949 -0.31860 -0.31104 -0.30832 -0.29840 -0.28003 -0.27077 -0.26934 -0.26189 -0.19587 -0.17123 -0.16763 -0.02165 -0.01434 0.03799 0.05468 0.07921 0.09253 0.09625 0.09988 0.10299 0.11228 0.11472 0.11985 0.13480 0.14192 0.15101 0.16072 0.16201 0.16621 0.17167 0.17407 0.17650 0.17899 0.18217 0.18657 0.19301 0.20016 0.20789 0.21341 0.22711 0.23768 0.23950 0.24821 0.25717 0.26909 0.27736 0.28296 0.28602 0.29788 0.30079 0.30582 0.30995 0.32336 0.33191 0.33740 0.34659 0.35471 0.36172 0.36532 0.37769 0.38690 0.39168 0.40329 0.41382 0.41545 0.42229 0.42887 0.43758 0.44760 0.46424 0.47157 0.47846 0.51374 0.51689 0.53355 0.54439 0.56845 0.59328 0.61902 0.62748 0.63372 0.66178 0.67716 0.72879 0.73854 0.76097 0.77921 0.78645 0.80274 0.83985 0.86267 0.86884 0.89874 0.92102 0.92920 0.94759 0.96636 0.96999 0.98336 1.00565 1.01633 1.02696 1.04868 1.05039 1.05823 1.07329 1.07947 1.09861 1.11031 1.11647 1.13813 1.15856 1.17647 1.18212 1.20955 1.23114 1.24335 1.33110 1.33926 1.43154 1.44636 1.54267 1.78424 1.82254 22.29514 22.49798 22.51918 22.54764 22.56048 22.59909 22.61989 22.63905 22.64978 22.69285 22.70687 22.79664 31.50211 41.56457 41.58378 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 -0.260499 -0.250212 -0.293104 -0.078485 -0.545788 0.261508 -0.407037 0.071542 -0.425687 0.218843 -0.319202 -0.236844 -0.353537 -0.687531 -0.535684 0.228340 0.234119 0.263359 0.225056 0.222917 0.243604 0.238975 0.213094 0.184315 0.219324 0.239117 0.203336 0.230804 0.213978 0.219134 0.217809 0.244435 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 -0.260499 -0.250212 -0.049500 0.149855 -0.048311 0.261508 0.040936 0.071542 -0.186712 0.218843 0.078207 -0.017520 -0.114419 -0.039413 0.145694 0.00000 -2.24155056e-01 9.13113907e-02 -2.88166466e-01 1.86495147e+02 -5.34369191e+00 1.46346688e+02 -1.75540139e+01 -4.79228498e+00 9.94309730e+01 -3.9882 0.0001 0.0003 0.0007 6.9076 8.1983 28.2000 44.3963 54.2207 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 28.1331 44.2778 54.1835 84.3764 106.9500 128.5291 159.3108 183.5628 199.3268 240.7866 249.3844 274.5080 290.0204 306.5458 339.5714 431.2676 456.7553 474.6526 502.0437 527.1505 547.1961 598.0080 647.6645 685.5548 714.7932 734.6768 757.5379 806.1187 809.4791 853.8285 860.9886 892.3305 900.4393 909.8902 938.4807 945.5625 1035.7279 1043.6287 1051.0334 1063.0961 1079.1266 1106.3152 1110.7779 1116.1740 1146.3212 1148.8701 1153.5698 1187.2402 1196.7399 1214.8340 1237.0604 1255.3329 1266.3562 1280.7253 1285.5099 1319.7097 1341.9608 1380.4414 1392.4283 1405.6470 1432.7593 1443.5935 1450.8877 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