Gaussian 09 GINC-KIMIK2025 CBGUSER 000022667 EM64L-G09RevD.01 29-Apr-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 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,15,16,5,11,12,6,4,7,8,13,14,3,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:35OONCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s4;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23384.inp" -scrdir="/scratch/" chk=000022667.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 000022667 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 16 16 14 12 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 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 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 1.0078250 1.0078250 0 0 2 0 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 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 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 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 16 16 16 13 15 14 16 4 6 10 5 9 17 7 18 19 8 20 21 8 11 12 22 23 24 25 26 27 13 28 14 29 14 30 31 32 33 34 35 1.3622 1.4262 1.3621 1.4264 1.4792 1.4777 1.4646 1.5446 1.5351 1.0996 1.5054 1.0975 1.0983 1.5092 1.0976 1.0985 1.4025 1.4012 1.4016 1.0957 1.0947 1.0957 1.0963 1.0946 1.0959 1.3945 1.0877 1.3947 1.0852 1.3927 1.0946 1.0935 1.0947 1.0953 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 13 14 4 4 6 3 3 3 5 5 9 4 4 4 7 7 18 3 3 3 8 8 20 5 5 8 6 6 7 4 4 4 22 22 23 3 3 3 25 25 26 7 7 13 8 8 14 1 1 11 2 2 12 1 1 1 30 30 31 2 2 2 33 33 34 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 10 10 5 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 11 11 7 12 12 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 11 14 14 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 117.0299 117.0299 110.1274 113.2086 109.1308 108.8395 113.7742 109.3838 108.211 108.9261 107.6066 113.511 108.8129 109.9731 109.1215 107.661 107.5941 113.8405 108.2951 110.5607 108.1221 107.8712 107.976 120.1595 120.1134 119.6682 120.4602 119.9496 119.5198 111.4217 111.5904 110.6153 108.3601 107.7681 106.8948 110.649 111.1866 112.1143 105.6333 108.1774 108.8254 120.38 119.8926 119.7274 120.4279 116.2615 123.3105 119.4666 120.5449 119.9885 119.4374 120.5681 119.9945 110.629 108.2659 110.5015 108.6422 110.0891 108.6493 111.6341 107.081 111.6474 106.8214 112.4555 106.8085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 15 15 13 13 13 16 16 14 14 14 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 3 3 3 9 9 9 17 17 17 3 3 3 5 5 5 17 17 17 4 4 18 18 19 19 3 3 20 20 21 21 5 5 11 11 5 5 8 8 6 6 7 7 7 7 28 28 8 8 29 29 1 1 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 14 14 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 11 14 30 31 32 12 13 33 34 35 5 9 17 5 9 17 8 20 21 8 20 21 25 26 27 25 26 27 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 7 12 7 12 7 12 6 12 6 12 13 28 13 28 14 29 14 29 1 14 1 14 2 13 2 13 2 12 2 12 -89.9563 90.0068 -60.6123 -179.5548 61.5685 0.0499 -179.9982 -63.5327 179.8803 63.3017 65.4297 -173.8312 -53.4746 -172.0962 -51.3571 68.9995 -51.6646 -171.9472 69.942 -176.5108 63.2066 -54.9042 -175.955 66.9849 -55.0923 -52.9283 -169.9884 67.9344 -48.1471 -169.8557 72.5257 -172.249 66.0424 -51.5761 71.0434 -50.6651 -168.2837 -53.1229 68.1527 -172.9792 67.9679 -170.7565 -51.8884 -174.4746 -53.1991 65.6691 18.1138 -164.6863 139.6501 -43.15 -103.854 73.3459 20.5023 -162.5625 140.8821 -42.1827 -102.5847 74.3505 -4.048 179.0037 178.7397 1.7913 -178.4813 1.5519 -1.2676 178.7656 -178.2788 1.6157 -1.3147 178.5798 -179.7937 0.243 0.1732 -179.7901 -179.7552 0.2926 0.3581 -179.5941 0.3335 -179.7149 -179.7036 0.2481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8261 LenP2D= 27123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.76D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00526 0.00735 0.00767 0.00993 0.01303 0.01312 0.01350 0.01376 0.01638 0.02100 0.02115 0.02117 0.02129 0.02196 0.02215 0.02264 0.02603 0.03275 0.03881 0.04534 0.04739 0.05336 0.05589 0.05685 0.06349 0.06687 0.07011 0.07541 0.09358 0.09537 0.10111 0.10164 0.10211 0.10429 0.10697 0.10781 0.13527 0.13812 0.15957 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16018 0.16048 0.16091 0.16154 0.16456 0.16679 0.16998 0.19969 0.22017 0.23256 0.23853 0.24355 0.24701 0.25066 0.27490 0.27812 0.28962 0.30635 0.31026 0.33106 0.33441 0.33693 0.33837 0.33864 0.33957 0.33973 0.34061 0.34105 0.34148 0.34161 0.34167 0.34202 0.34249 0.34252 0.34287 0.34326 0.34371 0.34522 0.35084 0.35431 0.36161 0.36885 0.37661 0.41709 0.41985 0.42748 0.45138 0.46246 0.48292 0.51234 0.54239 0.56697 RFO step: Lambda=-6.65151669D-07. 1 2 3 0.00190188 0.00000195 0.00000000 0.00000168 0.00000031 0.00000031 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 R34 R35 R36 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 A60 A61 A62 A63 A64 A65 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 D80 D81 D82 2.66194 2.79212 2.66291 2.76522 2.82459 2.80278 2.79090 2.92298 2.91091 2.12390 2.87070 2.09308 2.09601 2.87477 2.09329 2.12765 2.67124 2.67644 2.67762 2.08977 2.08553 2.08864 2.08887 2.08139 2.11820 2.65954 2.07076 2.66778 2.07069 2.70185 2.08323 2.08048 2.09353 2.09250 2.07922 2.09345 2.04595 2.04850 1.94335 2.00285 1.91532 1.88892 1.95908 1.91583 1.91404 1.89387 1.89117 1.97480 1.90646 1.87788 1.92012 1.91262 1.86854 1.98215 1.88443 1.93277 1.91315 1.89151 1.85568 2.09766 2.11159 2.07373 2.10807 2.08464 2.08988 1.92349 1.96745 1.91105 1.89672 1.88686 1.87605 1.90040 1.93301 1.97894 1.87738 1.88020 1.89061 2.13021 2.10679 2.04616 2.11632 2.07256 2.09427 2.04508 2.15969 2.07544 2.16828 2.03424 2.08056 1.93770 1.83112 1.92626 1.93080 1.92049 1.91581 1.94097 1.83559 1.94607 1.91433 1.91230 1.91314 -2.23823 0.98728 -1.09201 3.10494 1.04232 -0.05870 3.06722 -1.02314 -3.09410 1.11688 1.14737 -3.02107 -0.91674 -2.94687 -0.83212 1.27220 -0.85835 -2.98366 1.27453 -3.09519 1.06269 -0.96231 3.13868 1.07777 -1.05180 -0.94101 -3.00193 1.15168 -0.86609 -3.01134 1.24924 -3.00849 1.12944 -0.89316 1.21197 -0.93329 -2.95589 -0.90087 1.22156 -2.97423 1.19938 -2.96137 -0.87397 -3.01940 -0.89697 1.19043 0.33783 -2.82570 2.47550 -0.68803 -1.75776 1.36189 0.29555 -2.88317 2.40479 -0.77393 -1.86003 1.24443 -0.04389 3.13494 3.11917 0.01481 -3.12927 0.01934 -0.00932 3.13929 -3.10752 0.02492 -0.00266 3.12978 -3.07031 -0.00843 0.06450 3.12638 3.11034 -0.01519 -0.02199 3.13567 -0.04997 3.07678 -3.10628 0.02047 0.00013 -0.00021 0.00009 0.00001 0.00008 0.00004 0.00012 -0.00004 0.00003 0.00005 -0.00006 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00006 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00002 -0.00015 0.00001 -0.00018 0.00001 0.00014 0.00002 0.00001 0.00002 0.00005 -0.00005 0.00004 -0.00003 -0.00024 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00012 -0.00009 0.00005 -0.00001 -0.00004 -0.00002 -0.00003 0.00005 0.00003 0.00005 0.00003 -0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00009 0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00011 -0.00070 -0.00002 -0.00027 -0.00004 0.00021 0.00016 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-0.00012 -0.00098 -0.00086 -0.00091 -0.00089 -0.00101 -0.00087 -0.00020 -0.00032 -0.00017 0.00295 0.00259 0.00278 0.00217 0.00181 0.00200 0.00114 0.00095 0.00132 0.00082 0.00063 0.00100 0.00095 0.00076 0.00113 0.00069 0.00063 0.00078 0.00105 0.00100 0.00114 0.00089 0.00083 0.00098 -0.00119 -0.00068 -0.00103 -0.00052 -0.00131 -0.00080 0.00109 0.00139 0.00106 0.00135 0.00119 0.00149 0.00006 -0.00023 -0.00044 -0.00073 -0.00013 0.00004 0.00038 0.00054 0.00006 -0.00017 0.00036 0.00012 0.00014 0.00036 -0.00002 0.00020 -0.00025 0.00038 -0.00002 0.00062 0.00008 -0.00050 -0.00015 -0.00073 2.66200 2.79123 2.66320 2.76502 2.82487 2.80302 2.79130 2.92288 2.91104 2.12412 2.87060 2.09316 2.09605 2.87467 2.09322 2.12780 2.67112 2.67647 2.67761 2.08979 2.08547 2.08866 2.08880 2.08135 2.11828 2.65932 2.07082 2.66752 2.07071 2.70228 2.08332 2.08053 2.09367 2.09272 2.07912 2.09361 2.04646 2.04794 1.94307 2.00266 1.91503 1.88919 1.95927 1.91558 1.91390 1.89380 1.89116 1.97505 1.90644 1.87782 1.92015 1.91267 1.86827 1.98199 1.88437 1.93269 1.91336 1.89167 1.85562 2.09774 2.11151 2.07374 2.10812 2.08456 2.08992 1.92325 1.96747 1.91108 1.89680 1.88689 1.87614 1.90030 1.93285 1.97877 1.87781 1.88020 1.89064 2.13034 2.10691 2.04591 2.11623 2.07329 2.09363 2.04520 2.15985 2.07518 2.16828 2.03404 2.08075 1.93808 1.83158 1.92662 1.93040 1.91990 1.91564 1.94121 1.83566 1.94617 1.91453 1.91147 1.91342 -2.24016 0.98514 -1.09056 3.10638 1.04353 -0.05632 3.06898 -1.02503 -3.09639 1.11416 1.14718 -3.02113 -0.91686 -2.94786 -0.83298 1.27129 -0.85925 -2.98467 1.27366 -3.09539 1.06237 -0.96248 -3.14155 1.08035 -1.04902 -0.93884 -3.00012 1.15369 -0.86495 -3.01039 1.25056 -3.00767 1.13007 -0.89216 1.21292 -0.93253 -2.95476 -0.90018 1.22219 -2.97345 1.20044 -2.96037 -0.87283 -3.01851 -0.89613 1.19141 0.33665 -2.82637 2.47448 -0.68854 -1.75908 1.36109 0.29664 -2.88178 2.40585 -0.77257 -1.85884 1.24592 -0.04382 3.13471 3.11874 0.01409 -3.12940 0.01938 -0.00894 3.13984 -3.10746 0.02474 -0.00231 3.12990 -3.07017 -0.00806 0.06448 3.12658 3.11009 -0.01481 -0.02200 3.13628 -0.04989 3.07627 -3.10643 0.01974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000043 0.009461 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.761224e-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 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 16 16 16 13 15 14 16 4 6 10 5 9 17 7 18 19 8 20 21 8 11 12 22 23 24 25 26 27 13 28 14 29 14 30 31 32 33 34 35 1.4086 1.4775 1.4092 1.4633 1.4947 1.4832 1.4769 1.5468 1.5404 1.1239 1.5191 1.1076 1.1092 1.5213 1.1077 1.1259 1.4136 1.4163 1.4169 1.1059 1.1036 1.1053 1.1054 1.1014 1.1209 1.4074 1.0958 1.4117 1.0958 1.4298 1.1024 1.1009 1.1078 1.1073 1.1003 1.1078 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A60 A61 A62 A63 A64 A65 13 14 4 4 6 3 3 3 5 5 9 4 4 4 7 7 18 3 3 3 8 8 20 5 5 8 6 6 7 4 4 4 22 22 23 3 3 3 25 25 26 7 7 13 8 8 14 1 1 11 2 2 12 1 1 1 30 30 31 2 2 2 33 33 34 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 10 10 5 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 11 11 7 12 12 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 11 14 14 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 117.2243 117.3701 111.3458 114.7548 109.7399 108.2272 112.2471 109.7691 109.6664 108.5108 108.3559 113.1478 109.2323 107.5947 110.0149 109.5849 107.0597 113.5688 107.9698 110.7397 109.6152 108.3756 106.3225 120.1872 120.9853 118.8158 120.7836 119.4411 119.7413 110.2079 112.7266 109.4949 108.674 108.1092 107.4897 108.8847 110.7531 113.3847 107.5661 107.7273 108.324 122.0523 120.7102 117.2364 121.2562 118.7491 119.9926 117.1744 123.741 118.9141 124.2334 116.5532 119.2075 111.022 104.9155 110.3666 110.6267 110.0358 109.768 111.2093 105.1718 111.5016 109.6832 109.567 109.6146 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 D80 D81 15 15 13 13 13 16 16 14 14 14 6 6 6 10 10 10 4 4 4 10 10 10 4 4 4 6 6 6 3 3 3 9 9 9 17 17 17 3 3 3 5 5 5 17 17 17 4 4 18 18 19 19 3 3 20 20 21 21 5 5 11 11 5 5 8 8 6 6 7 7 7 7 28 28 8 8 29 29 1 1 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 15 15 15 14 14 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 11 14 30 31 32 12 13 33 34 35 5 9 17 5 9 17 8 20 21 8 20 21 25 26 27 25 26 27 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 7 12 7 12 7 12 6 12 6 12 13 28 13 28 14 29 14 29 1 14 1 14 2 13 2 13 2 12 2 -128.241 56.567 -62.5674 177.8998 59.7207 -3.3631 175.7389 -58.6219 -177.279 63.9928 65.7394 -173.0943 -52.5254 -168.8435 -47.6772 72.8918 -49.18 -170.9509 73.0253 -177.3416 60.8875 -55.1363 -180.1667 61.7515 -60.2639 -53.9162 -171.9979 65.9867 -49.623 -172.5372 71.5764 -172.3738 64.712 -51.1744 69.4406 -53.4736 -169.36 -51.6162 69.9901 -170.4107 68.7196 -169.6741 -50.0748 -172.9987 -51.3924 68.2069 19.3565 -161.9004 141.836 -39.421 -100.7125 78.0306 16.9337 -165.1933 137.7842 -44.3428 -106.5721 71.3008 -2.5144 179.619 178.7154 0.8488 -179.2938 1.1083 -0.5338 179.8683 -178.0479 1.4276 -0.1525 179.323 -175.9158 -0.4827 3.6953 179.1284 178.2092 -0.8705 -1.2598 179.6605 -2.8632 176.2862 -177.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,10,15,16,5,11,12,6,4,7,8,13,14,3,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:35OONCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s4;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777717 0.000000 6.424773 6.128257 0.000000 6.184598 6.447441 1.479250 0.000000 4.899661 5.666367 2.459555 1.544551 0.000000 5.671704 4.900896 1.477739 2.424108 2.925414 0.000000 3.664031 4.161213 2.857566 2.550917 1.505441 2.528031 0.000000 4.162896 3.664666 2.502853 2.863463 2.520936 1.509203 1.402547 0.000000 7.391395 7.908596 2.525004 1.535115 2.494838 3.816937 3.861510 4.348195 0.000000 7.831982 7.287577 1.464630 2.457827 3.791570 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4.147093 4.882461 4.709630 2.716372 3.432865 2.168396 6.376595 5.035320 3.894900 1.095763 3.447802 2.177210 5.197589 2.549922 4.897292 5.488191 5.231518 2.561180 2.894130 6.655456 6.863180 6.998575 4.873420 6.036881 5.267992 4.990410 0.000000 2.137043 2.269949 7.640131 7.718246 6.568143 6.666092 5.174251 5.231086 9.045774 8.980506 4.103938 4.264224 2.788821 2.910658 1.102396 3.471555 7.873371 6.838846 6.796656 6.825171 7.111894 9.190090 9.923653 9.202373 9.057818 9.739386 9.397001 4.510691 4.805975 0.000000 2.057313 3.842718 8.406022 8.192727 6.844763 7.650672 5.666975 6.138667 9.366408 9.836751 4.334550 5.476184 3.339107 4.107954 1.100940 5.172334 8.357517 6.860477 7.009334 7.990783 8.125531 9.510953 10.326626 9.317666 10.073886 10.482650 10.264055 4.290431 6.226697 1.811752 0.000000 2.133015 3.480319 7.281714 7.261042 5.927710 6.611903 4.767561 5.170962 8.397552 8.696289 3.617587 4.606452 2.761035 3.437217 1.107848 4.777263 7.629006 6.174335 5.895071 6.817521 7.279621 8.379237 9.379938 8.487262 8.839580 9.288531 9.271862 3.740953 5.364379 1.810924 1.806769 0.000000 4.764469 2.130663 6.375281 6.886490 6.559260 4.925753 5.134261 4.178101 8.424037 7.235921 5.068559 2.849035 4.075649 2.755935 5.057802 1.107303 6.673443 7.101963 7.191522 4.861491 4.790840 8.822992 8.903328 8.903303 7.096385 8.275739 7.279640 6.057733 2.357222 4.314958 5.885582 5.599695 0.000000 4.722215 2.048066 7.705082 8.207653 7.632228 6.317850 6.125912 5.365592 9.725471 8.676991 5.727789 3.953438 4.460550 3.332290 4.489971 1.100278 8.126577 8.149361 8.113274 6.166094 6.385543 10.011966 10.321282 10.158803 8.485095 9.667668 8.857961 6.600351 3.643912 3.493556 5.195623 5.045976 1.804842 0.000000 4.862153 2.134660 6.359258 7.095623 6.662404 4.992948 5.230445 4.245178 8.573252 7.248975 5.164659 2.883180 4.147895 2.798821 4.757469 1.107805 7.165654 7.374670 7.036426 4.636578 5.215903 8.748818 9.137007 9.146984 6.935140 8.218286 7.544931 6.164405 2.336830 3.945915 5.710218 4.985815 1.809696 1.804491 0.000000 1.0650394 0.2803825 0.2277939 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8215 LenP2D= 26857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.29D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.706859316490 -710.798231910349 -0.091372593859 -710.956519332349 -0.158287422000 -710.966436038665 -0.009916706315 -710.981025392092 -0.014589353427 -710.981917579683 -0.000892187591 -710.981945499218 -0.000027919536 -710.981952022052 -0.000006522834 -710.981983511641 -0.000031489589 -710.981983664595 -0.000000152954 -710.981983888746 -0.000000224151 -710.981984055823 -0.000000167077 -710.981984066090 -0.000000010267 -710.981984066347 -0.000000000257 -710.981984066377 -0.000000000030 -710.981984066396 -0.000000000019 -710.981984066 16 7.084568122430e+02 -3.920395553291e+03 1.369471563869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47042465e-01 7.29979816e-01 -3.54580613e-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 33 34 35 8 8 7 6 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 1 1 -0.025838310 -0.014693082 0.027732980 -0.036184430 -0.010994644 0.000458689 -0.002492042 0.000410612 -0.006023754 -0.002171773 -0.015840678 -0.011890097 -0.000072012 0.004462116 0.004274196 -0.003442308 -0.005490273 -0.011095489 0.007920756 -0.002655611 -0.001356518 0.003920501 -0.003329429 0.002300109 0.002746500 0.005711818 0.000372255 0.003238625 -0.001164266 -0.009827523 0.004127147 0.002293586 0.000336200 0.021511153 -0.000180222 -0.000501873 0.011874307 -0.008794156 -0.004439538 0.016444492 0.023534662 -0.000615644 -0.007829712 -0.002668165 -0.011524134 -0.014811101 0.013204658 -0.000059372 -0.001411351 0.003068722 0.014885363 0.001313719 -0.005837898 0.003380249 0.005747027 -0.002696003 -0.005244871 0.001560294 0.006002931 -0.002520329 0.003069452 0.008225800 0.013345455 -0.000541637 -0.000174380 -0.006488742 0.006182669 0.002441556 0.001299359 -0.002292055 -0.004795019 0.003470913 -0.003985827 0.004846607 -0.002212527 0.003991769 -0.004238529 -0.000535936 0.005430073 0.005081911 0.013499348 -0.002554361 -0.005460653 0.000984758 -0.004190277 0.005221195 -0.000482559 -0.001970626 0.006030022 -0.007148858 -0.003958706 -0.002228479 0.003702118 0.005438777 -0.005066810 -0.007483056 0.007820150 0.004187762 0.003354056 -0.006295649 -0.002411069 0.000496896 0.007704766 0.003995406 -0.004442126 0.036184430 0.008598920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.999169898947 -710.999233480136 -0.000063581189 -710.999227026503 0.000006453633 -710.999236540586 -0.000009514083 -710.999302147839 -0.000065607253 -710.999302238643 -0.000000090804 -710.999302390040 -0.000000151397 -710.999302580769 -0.000000190729 -710.999302588763 -0.000000007994 -710.999302588883 -0.000000000120 -710.999302588919 -0.000000000036 -710.999302588920 -0.000000000001 -710.999302589 12 7.074473320104e+02 -3.887785816265e+03 1.353878923564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791139 -18.766321 -13.985143 -9.957193 -9.951343 -9.947698 -9.925859 -9.924227 -9.919210 -9.906734 -9.903635 -9.899598 -9.898741 -9.890571 -9.888654 -9.881592 -0.967613 -0.936646 -0.839501 -0.769620 -0.710768 -0.694703 -0.673711 -0.646189 -0.633136 -0.603709 -0.598767 -0.563671 -0.541117 -0.522288 -0.483411 -0.468456 -0.446986 -0.434486 -0.422729 -0.413342 -0.401777 -0.398833 -0.388322 -0.387017 -0.384741 -0.373082 -0.364456 -0.361467 -0.350881 -0.343199 -0.338049 -0.327680 -0.323298 -0.313480 -0.301104 -0.293016 -0.284990 -0.281918 -0.268118 -0.254736 -0.226439 -0.198410 -0.173098 -0.158621 -0.026777 -0.013641 0.033933 0.067094 0.076473 0.088495 0.091893 0.102169 0.105934 0.110611 0.118988 0.127196 0.131401 0.137111 0.147028 0.151942 0.153351 0.154816 0.166238 0.170709 0.174131 0.176007 0.181523 0.184548 0.193272 0.195012 0.207723 0.210851 0.213959 0.220431 0.223617 0.227334 0.235118 0.247602 0.255932 0.263973 0.266399 0.274452 0.279689 0.286196 0.298100 0.306460 0.312917 0.319328 0.324318 0.326585 0.331001 0.337946 0.347531 0.351623 0.358669 0.379668 0.383135 0.397041 0.410490 0.413945 0.422944 0.430983 0.436780 0.443966 0.447736 0.451216 0.457338 0.471146 0.488068 0.497774 0.501992 0.527124 0.554368 0.568559 0.588623 0.606351 0.613904 0.618563 0.659600 0.683651 0.720232 0.733983 0.769236 0.776461 0.780333 0.806432 0.818834 0.855146 0.864778 0.873940 0.884381 0.896523 0.921891 0.926666 0.949669 0.969972 1.002374 1.014652 1.020391 1.025947 1.042827 1.044759 1.067589 1.074220 1.085131 1.089991 1.097008 1.108199 1.117213 1.139149 1.144048 1.157921 1.167031 1.190681 1.208915 1.234049 1.259070 1.267177 1.303450 1.342550 1.402174 1.418415 1.499305 1.616118 1.754210 1.799863 22.325722 22.515116 22.531619 22.535375 22.561654 22.596612 22.623702 22.646235 22.650979 22.699226 22.727270 22.750293 22.824316 31.553357 41.564022 41.571111 29.116525 29.117436 22.049416 15.955739 15.958337 15.955895 15.958596 15.960003 15.956912 15.957288 15.953519 15.954090 15.953274 15.953299 15.955724 15.956160 2.503605 2.573060 1.684000 1.578832 1.479808 1.629722 1.615890 1.540199 1.559210 1.548764 1.618348 1.545285 1.426344 1.609006 1.522111 1.463750 1.366218 1.371837 1.304801 1.156804 1.274319 1.188391 1.296497 1.214480 1.115472 1.299865 1.147020 1.227629 1.290389 1.214646 1.071862 1.208617 1.192564 1.402286 1.195679 1.990260 1.507280 1.656912 1.901126 1.548630 1.921028 1.610158 1.794630 1.644118 1.473410 1.672711 1.943941 1.919251 1.121493 1.304559 1.173538 1.611620 1.212003 1.417947 1.545018 1.192015 1.220501 1.295288 1.047191 1.403328 1.156774 1.222163 1.172162 1.503120 1.192008 1.486873 1.348677 1.329669 1.213222 1.116770 1.433183 1.632194 1.614834 1.311948 1.341520 1.463678 1.625811 1.393523 1.543072 1.461411 1.881285 1.583750 1.288129 1.356335 1.647731 1.720209 1.714554 1.781166 1.761864 1.673651 1.754802 1.494443 1.931474 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-0.08604 0.42199 -0.00199 -0.17753 -0.01135 0.02716 0.00963 -0.00646 -0.02317 -0.01271 -0.01768 -0.00972 -0.00056 -0.02207 -0.01737 0.00420 0.05019 -0.00445 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85942 0.94179 0.90764 1.02907 1.23693 1.16216 0.20962 0.42046 0.39051 1.13232 0.85938 0.94247 0.90561 1.09924 1.01488 1.31777 0.32730 0.19723 0.48476 1.15942 0.83085 0.83184 0.76192 0.89306 0.92523 1.18379 0.05409 0.09428 0.36327 1.17440 0.81412 0.73068 0.54726 0.88438 0.81560 0.87338 0.01937 0.01318 0.14855 1.17425 0.81408 0.72360 0.65781 0.86510 0.89146 0.92403 0.09884 0.17860 0.21031 1.17431 0.81408 0.72886 0.67664 0.82931 0.88447 0.93026 0.07727 0.16691 0.22412 1.17435 0.81385 0.74908 0.42476 0.90601 0.90725 0.78305 -0.08264 -0.21683 0.20436 1.17434 0.81378 0.74905 0.44156 0.89961 0.91250 0.78420 -0.09403 -0.18412 0.20713 1.17424 0.81428 0.72373 0.71095 0.88368 0.90545 0.92358 0.16448 0.21377 0.24561 1.17428 0.81430 0.73389 0.69379 0.85756 0.88932 0.93177 0.14222 0.17796 0.22625 1.17434 0.81397 0.74695 0.57164 0.90846 0.93831 0.78464 0.11790 0.23112 0.26079 1.17427 0.81399 0.73969 0.56671 0.90537 0.92901 0.81620 0.08753 0.20148 0.30414 1.17439 0.81395 0.76306 0.35011 0.83550 0.87056 0.84026 -0.04633 -0.00762 0.20939 1.17441 0.81390 0.76788 0.33173 0.79802 0.90368 0.84107 0.01630 -0.07568 0.21239 1.17437 0.81432 0.74783 0.68839 0.81114 0.98647 0.82911 0.13040 0.20537 0.13586 1.17435 0.81431 0.74811 0.68577 0.97572 0.69325 0.96486 0.23157 0.05902 0.18832 0.51290 0.29116 0.51265 0.28150 0.50923 0.26584 0.51531 0.25681 0.50749 0.30524 0.50820 0.26680 0.51326 0.26242 0.51014 0.27361 0.51332 0.26810 0.51587 0.23723 0.50859 0.30603 0.51227 0.22954 0.51607 0.24320 0.50928 0.23473 0.51459 0.25872 0.51287 0.27846 0.51155 0.26383 0.51321 0.24462 0.51205 0.26910 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 33 34 35 O O N C 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 H H -0.289926 -0.280958 -0.097743 -0.020919 -0.538076 -0.506224 0.336773 0.295984 -0.759755 -0.641344 -0.548121 -0.538384 0.196727 0.216295 -0.523253 -0.535267 0.195939 0.205844 0.224927 0.227878 0.187262 0.224997 0.224321 0.216244 0.218585 0.246898 0.185382 0.258186 0.240732 0.255995 0.226690 0.208666 0.224616 0.242175 0.218854 0.00000 2.28667749e-01 1.03235640e+00 -2.18714940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5812 2.6240 -0.5559 2.7445 -86.6910 -86.1666 -100.0276 -6.3884 7.5657 1.7162 4.2707 4.7951 -9.0659 -6.3884 7.5657 1.7162 -50.7992 27.8514 14.7794 -26.1163 19.9821 -10.2848 -14.4232 2.0394 -1.1111 -11.0295 -4514.1146 -1270.5234 -207.6355 -1.2578 7.7643 -64.8799 7.1920 -59.0210 20.2113 -924.6969 -851.2333 -250.4899 34.3960 -12.1975 0.2216 0 -710.9993026 5.69E-9 8.215E-5 3.1751861,3.5650586,-6.7402446,-4.74961,5.6248977,1.2759782 C01 [X(C13H19N1O2)] 0.2286677 1.0323564 -0.2187149 @ -0.000232750 -0.000095220 -0.000141332 -0.000210450 -0.000060576 0.000072940 -0.000053568 -0.000054089 -0.000086382 -0.000022517 -0.000084943 -0.000028466 -0.000053561 0.000089880 0.000036727 -0.000113162 0.000026821 -0.000045401 0.000072765 0.000075962 -0.000049305 0.000005402 -0.000145753 0.000050465 0.000066275 -0.000021817 0.000032360 0.000145226 0.000122277 -0.000077891 -0.000103608 0.000096164 -0.000006459 -0.000009849 -0.000030873 0.000009229 0.000181440 -0.000171848 0.000022503 0.000307411 0.000275429 -0.000107030 0.000209229 -0.000040091 0.000242952 -0.000114630 -0.000038461 -0.000042905 -0.000005994 0.000036606 0.000045118 0.000005352 -0.000024833 -0.000001659 0.000014424 -0.000027387 0.000003499 0.000019509 0.000001730 0.000030863 0.000013684 0.000025551 0.000036089 -0.000019921 0.000011253 -0.000006461 -0.000024945 -0.000006917 -0.000001609 -0.000002710 -0.000002846 -0.000011393 -0.000037488 -0.000003570 0.000040243 -0.000032009 -0.000013722 0.000018868 -0.000002011 -0.000005463 0.000022198 -0.000020751 -0.000014435 0.000008472 -0.000103349 0.000005054 0.000006805 -0.000018633 0.000007024 -0.000033910 -0.000036462 0.000012723 -0.000010685 -0.000016982 0.000014997 -0.000033067 0.000067216 0.000048302 0.000002700 0.000039563 -0.000039298 -0.000011516 0.000087853 0.000032367 0.000013442 202.1445999999999 AuxInfo=1/0/N:9,10,15,16,5,11,12,6,4,7,8,13,14,3,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:35OONCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s4;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000022667 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,15,16,5,11,12,6,4,7,8,13,14,3,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:35OONCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s4;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23998.inp" -scrdir="/scratch/" chk=000022667-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 000022667 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 16 16 14 12 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 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 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 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000317 0.000086 0.039309 0.009572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.536900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.4602509289 198 460 198 60 60 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 35 35 35 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 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,10,15,16,5,11,12,6,4,7,8,13,14,3,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:35OONCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s4;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844148 0.000000 6.513249 6.264901 0.000000 6.232085 6.558325 1.494710 0.000000 4.954756 5.776779 2.464339 1.546772 0.000000 5.769941 5.030566 1.483167 2.459234 2.956554 0.000000 3.723615 4.257901 2.866547 2.558821 1.519110 2.552162 0.000000 4.249706 3.779820 2.513638 2.879316 2.542705 1.521263 1.413561 0.000000 7.468233 8.038288 2.519994 1.540389 2.523691 3.834607 3.893539 4.372596 0.000000 7.939419 7.444001 1.476880 2.502810 3.816748 2.420870 4.320818 3.802426 2.920050 0.000000 2.403272 3.703885 4.276147 3.865020 2.555176 3.841251 1.416309 2.435987 5.071133 5.735198 0.000000 3.766609 2.493382 3.809818 4.283743 3.842531 2.537902 2.448080 1.416933 5.787855 4.950985 2.799214 0.000000 1.408637 2.414792 5.159773 5.010454 3.860069 4.365736 2.470270 2.844907 6.337885 6.566320 1.407366 2.450929 0.000000 2.503155 1.409153 4.969363 5.179271 4.369840 3.847197 2.850753 2.465051 6.642850 6.231429 2.443495 1.411727 1.429757 0.000000 1.477525 2.945808 7.455037 7.363539 6.075072 6.655540 4.810051 5.160935 8.591299 8.865829 3.573283 4.456577 2.464066 3.115356 0.000000 4.303688 1.463294 6.607950 7.141686 6.627886 5.218127 5.139805 4.295591 8.659426 7.579463 4.895346 2.880022 3.747412 2.454160 4.313398 0.000000 6.324922 6.559393 2.152616 1.123917 2.181638 2.660825 2.880138 3.075847 2.174030 2.880840 4.090574 4.354731 5.134688 5.239616 7.570086 7.082054 0.000000 4.989564 6.231024 3.422555 2.178984 1.107611 3.898904 2.164780 3.373786 2.794059 4.657975 2.740074 4.555093 4.113787 4.863952 6.232567 7.200394 2.459391 0.000000 5.294398 6.235375 2.775814 2.158691 1.109163 3.491474 2.160447 3.135027 2.657270 4.065638 2.984067 4.377279 4.275593 4.851205 6.237914 7.122175 3.079146 1.782655 0.000000 6.252480 5.121069 2.107266 3.399677 3.865022 1.107720 3.359611 2.161640 4.623354 2.648979 4.532690 2.734179 4.852487 4.108209 6.937995 5.081642 3.711795 4.881624 4.191516 0.000000 6.188356 5.275605 2.156418 2.841851 3.570322 1.125902 3.180382 2.159118 4.194104 2.652427 4.390284 2.904736 4.822681 4.205305 7.170352 5.312042 2.586179 4.323997 4.310348 1.787660 0.000000 7.720178 8.310583 2.720206 2.184619 2.840647 4.144233 4.192651 4.673954 1.105859 3.090504 5.333922 6.072740 6.598193 6.917511 8.712192 8.945382 3.097442 3.276612 2.524234 4.746608 4.726340 0.000000 8.382186 8.747338 2.898390 2.214563 3.501669 4.207975 4.753538 5.019404 1.103613 2.744106 5.999164 6.406299 7.206332 7.381233 9.531154 9.240948 2.490905 3.753611 3.727928 4.930779 4.358075 1.795108 0.000000 7.450689 8.372457 3.459527 2.175030 2.676392 4.628915 4.151024 4.904133 1.105262 3.990433 5.116320 6.293508 6.463548 6.972070 8.644563 9.127578 2.553473 2.491882 2.841408 5.516099 4.933388 1.790072 1.781218 0.000000 8.261510 7.440024 2.111827 3.439447 4.568331 2.603428 4.823111 4.055159 3.947861 1.105380 6.199095 4.991042 6.862204 6.339972 9.049832 7.405339 3.844149 5.514133 4.723106 2.346455 2.896772 3.945313 3.804818 5.034275 0.000000 8.608285 8.347736 2.132395 2.791984 4.113733 3.386034 4.915090 4.633956 2.597487 1.101425 6.309087 5.868817 7.274465 7.084077 9.537142 8.568254 3.332386 4.870919 4.161224 3.616702 3.705515 2.539820 2.261972 3.683152 1.780420 0.000000 8.296875 7.716868 2.179837 2.829512 4.281364 2.776308 4.745348 4.177078 3.262370 1.120901 6.142723 5.254307 6.934587 6.548609 9.320242 7.775095 2.764074 4.967803 4.752596 3.139055 2.527855 3.732557 2.822940 4.216583 1.798004 1.801622 0.000000 2.568372 4.556402 4.926415 4.255199 2.781501 4.736836 2.189040 3.437479 5.221154 6.384148 1.095799 3.894670 2.143143 3.422700 3.748034 5.848100 4.510696 2.597456 3.057018 5.485560 5.286016 5.455761 6.217285 5.049794 6.949946 6.822616 6.803315 0.000000 4.670985 2.760786 4.147094 4.882462 4.709630 2.716373 3.432865 2.168396 6.376595 5.035320 3.894899 1.095763 3.447801 2.177210 5.197588 2.549921 4.897292 5.488192 5.231518 2.561181 2.894130 6.655457 6.863180 6.998575 4.873420 6.036882 5.267992 4.990410 0.000000 2.137044 2.269949 7.640131 7.718247 6.568144 6.666092 5.174251 5.231086 9.045774 8.980506 4.103938 4.264224 2.788821 2.910658 1.102396 3.471555 7.873371 6.838846 6.796656 6.825171 7.111894 9.190091 9.923654 9.202373 9.057818 9.739386 9.397002 4.510691 4.805975 0.000000 2.057312 3.842718 8.406021 8.192726 6.844763 7.650672 5.666974 6.138666 9.366408 9.836751 4.334550 5.476184 3.339107 4.107953 1.100940 5.172333 8.357516 6.860476 7.009334 7.990783 8.125531 9.510953 10.326625 9.317665 10.073885 10.482650 10.264055 4.290430 6.226696 1.811752 0.000000 2.133015 3.480318 7.281713 7.261042 5.927710 6.611903 4.767561 5.170961 8.397551 8.696289 3.617586 4.606452 2.761035 3.437217 1.107848 4.777262 7.629006 6.174335 5.895071 6.817521 7.279621 8.379237 9.379938 8.487262 8.839579 9.288530 9.271862 3.740953 5.364378 1.810923 1.806769 0.000000 4.764469 2.130664 6.375281 6.886490 6.559260 4.925753 5.134261 4.178100 8.424037 7.235921 5.068559 2.849035 4.075649 2.755934 5.057803 1.107304 6.673442 7.101963 7.191522 4.861491 4.790840 8.822992 8.903328 8.903303 7.096385 8.275739 7.279640 6.057733 2.357222 4.314958 5.885582 5.599696 0.000000 4.722216 2.048066 7.705082 8.207654 7.632228 6.317850 6.125913 5.365592 9.725471 8.676991 5.727789 3.953437 4.460550 3.332290 4.489972 1.100278 8.126577 8.149361 8.113275 6.166094 6.385542 10.011966 10.321281 10.158803 8.485095 9.667669 8.857961 6.600352 3.643912 3.493556 5.195623 5.045976 1.804842 0.000000 4.862153 2.134660 6.359258 7.095623 6.662405 4.992948 5.230445 4.245178 8.573253 7.248976 5.164659 2.883181 4.147894 2.798822 4.757469 1.107805 7.165655 7.374670 7.036426 4.636579 5.215904 8.748818 9.137008 9.146984 6.935140 8.218287 7.544932 6.164405 2.336831 3.945915 5.710217 4.985814 1.809697 1.804491 0.000000 C13H19NO2 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 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,10,15,16,5,11,12,6,4,7,8,13,14,3,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:35OONCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s4;s3;s7;s8;s1s11;s2s12s13;s1;s2;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0650394 0.2803825 0.2277939 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= 9045 NPrTT= 45543 LenC2= 8215 LenP2D= 26857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.29D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.741045012681 -710.816750917230 -0.075705904550 -710.961076221448 -0.144325304218 -710.978545691627 -0.017469470179 -710.998103396616 -0.019557704989 -710.999183581007 -0.001080184391 -710.999224304178 -0.000040723171 -710.999237157670 -0.000012853491 -710.999303117212 -0.000065959543 -710.999302926651 0.000000190561 -710.999303500682 -0.000000574031 -710.999303602799 -0.000000102117 -710.999303616152 -0.000000013353 -710.999303616699 -0.000000000547 -710.999303616743 -0.000000000043 -710.999303616718 0.000000000024 -710.999303617 16 7.074473000565e+02 -3.887785773119e+03 1.353878918517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025005. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.21D+02 1.10D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.39D+02 2.54D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 4.49D-01 6.03D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.38D-04 8.52D-04. 57 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.06D-08 8.70D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 8.77D-13 1.26D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 6.41D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.087 1.877 162.613 1.137 0.364 95.961 334.546 -0.504 298.120 -3.626 4.891 163.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.800S 2017-04-29T19:08:24.000+02:00 -18.79114 -18.76632 -13.98515 -9.95719 -9.95134 -9.94770 -9.92586 -9.92423 -9.91921 -9.90674 -9.90363 -9.89960 -9.89874 -9.89057 -9.88865 -9.88159 -0.96761 -0.93665 -0.83950 -0.76962 -0.71077 -0.69470 -0.67371 -0.64619 -0.63314 -0.60371 -0.59877 -0.56367 -0.54112 -0.52229 -0.48341 -0.46846 -0.44699 -0.43449 -0.42273 -0.41334 -0.40178 -0.39883 -0.38832 -0.38702 -0.38474 -0.37308 -0.36446 -0.36147 -0.35088 -0.34320 -0.33805 -0.32768 -0.32330 -0.31348 -0.30110 -0.29302 -0.28499 -0.28192 -0.26812 -0.25473 -0.22644 -0.19841 -0.17310 -0.15862 -0.02678 -0.01364 0.03393 0.06709 0.07647 0.08849 0.09189 0.10217 0.10593 0.11061 0.11899 0.12720 0.13140 0.13711 0.14703 0.15194 0.15335 0.15482 0.16624 0.17071 0.17413 0.17601 0.18152 0.18455 0.19327 0.19501 0.20772 0.21085 0.21396 0.22043 0.22363 0.22733 0.23512 0.24759 0.25594 0.26397 0.26640 0.27445 0.27969 0.28619 0.29811 0.30646 0.31291 0.31934 0.32432 0.32659 0.33102 0.33794 0.34753 0.35162 0.35867 0.37968 0.38312 0.39705 0.41049 0.41395 0.42295 0.43098 0.43677 0.44397 0.44775 0.45123 0.45732 0.47115 0.48807 0.49778 0.50199 0.52712 0.55435 0.56856 0.58863 0.60635 0.61390 0.61856 0.65960 0.68365 0.72024 0.73398 0.76923 0.77646 0.78033 0.80643 0.81884 0.85514 0.86477 0.87394 0.88438 0.89652 0.92189 0.92667 0.94967 0.96998 1.00238 1.01465 1.02039 1.02595 1.04282 1.04476 1.06759 1.07422 1.08514 1.08999 1.09701 1.10820 1.11720 1.13914 1.14405 1.15793 1.16704 1.19068 1.20891 1.23405 1.25907 1.26717 1.30345 1.34254 1.40217 1.41842 1.49931 1.61611 1.75420 1.79987 22.32572 22.51512 22.53162 22.53537 22.56165 22.59661 22.62370 22.64623 22.65098 22.69922 22.72727 22.75029 22.82432 31.55335 41.56402 41.57111 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 33 34 35 O O N C 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 H H -0.289899 -0.280972 -0.097779 -0.021063 -0.538035 -0.506118 0.336786 0.295924 -0.759708 -0.641288 -0.548033 -0.538416 0.196654 0.216340 -0.523265 -0.535270 0.195983 0.205847 0.224928 0.227859 0.187237 0.224992 0.224312 0.216240 0.218584 0.246878 0.185379 0.258172 0.240733 0.255997 0.226688 0.208673 0.224611 0.242178 0.218853 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 16 O O N C C C C C C C C C C C C C -0.289899 -0.280972 -0.097779 0.174920 -0.107260 -0.091022 0.336786 0.295924 -0.094164 0.009552 -0.289861 -0.297683 0.196654 0.216340 0.168092 0.150372 0.00000 -2.24547660e-01 1.03749556e+00 1.97750230e-01 2.15086563e+02 1.87736100e+00 1.62613425e+02 1.13709583e+00 3.64177349e-01 9.59612749e+01 -8.6715 -0.0006 0.0005 0.0005 4.8911 11.7984 50.3910 56.7338 78.1122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.3143 56.5539 78.0617 99.1735 127.6894 149.7976 161.6055 187.3782 201.5983 220.4821 231.8971 254.7090 261.6124 276.6860 288.0685 301.6048 342.1616 367.2241 388.1036 406.8400 452.7693 472.2753 486.0635 496.0311 560.6914 612.7104 641.3543 710.1269 722.3381 728.5723 741.0195 808.0421 840.7180 877.1591 910.5074 925.8200 941.7445 984.8539 987.0399 1009.0975 1047.0789 1096.0439 1097.5696 1103.8565 1110.9864 1112.9752 1117.7009 1150.7488 1159.1484 1168.7002 1176.0429 1196.9561 1206.6538 1230.6191 1248.0915 1252.9551 1278.8773 1292.1417 1334.2952 1342.6776 1356.4953 1384.4312 1386.9106 1401.8924 1430.0075 1433.1271 1441.6738 1445.8942 1455.4135 1461.8018 1466.3081 1469.6055 1473.7086 1477.7524 1481.0841 1482.1208 1495.9178 1505.4194 1590.6481 1619.1802 2785.9008 2815.8754 2848.7616 2958.0026 2966.3510 2969.2886 2982.3386 2994.3644 3023.7981 3027.4794 3045.5449 3076.2652 3077.6469 3084.7067 3094.5486 3119.7658 3121.4066 3134.1052 3141.9658 3.2712 2.9690 2.2920 3.3411 2.2702 1.8210 2.4865 2.4699 2.5246 1.1683 2.0774 1.4025 1.8085 2.0660 2.7775 4.0263 4.5082 1.7338 3.5493 3.5131 3.5395 2.6642 3.3249 3.8091 4.7389 4.7535 4.7091 3.6927 4.6803 3.4916 4.7156 3.1382 1.4985 1.5029 1.6145 2.2068 4.0524 2.2545 3.9975 1.8323 1.9414 3.2448 3.0597 1.9211 1.2406 1.2612 1.4925 1.4306 1.4665 1.8531 1.4617 3.1726 1.9565 1.6791 1.3404 1.4739 1.7125 2.6974 1.3298 1.8610 1.9798 1.5101 2.9204 2.2723 1.2373 1.1706 1.0990 1.3822 1.0638 1.0855 1.0507 1.0495 1.0909 1.0898 1.0500 1.0532 1.0507 2.9628 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