Gaussian 09 GINC-KIMIK2074 CBGUSER 000258575 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:8,14,6,11,12,9,10,4,5,13,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s7;s7;s9;s10;s11s12;s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11557.inp" -scrdir="/scratch/" chk=000258575.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258575 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 3 5 3 4 6 7 15 5 16 17 18 19 8 20 21 9 10 22 23 24 11 25 12 26 13 27 13 28 14 29 30 31 1.4584 1.4496 1.4948 1.4994 1.5007 1.515 1.1136 1.5453 1.1114 1.1042 1.0997 1.1004 1.528 1.1118 1.1135 1.4017 1.4006 1.0989 1.0955 1.0953 1.3951 1.0923 1.3964 1.0913 1.4046 1.0873 1.4039 1.0873 1.4948 1.1001 1.0979 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 7 2 2 2 5 5 16 1 1 1 4 4 18 2 2 2 8 8 20 3 3 9 6 6 6 22 22 23 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 13 13 13 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 4 6 6 2 7 15 7 15 15 5 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 9 10 10 22 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 14 14 29 30 31 30 31 31 108.5475 104.3599 112.4809 113.3458 105.7959 110.2705 103.7119 111.3152 114.436 110.8737 105.9903 107.0804 112.4767 111.2217 112.7017 107.2818 105.7674 104.6837 107.2428 114.3167 113.2397 110.828 109.8758 112.6757 107.6408 110.4211 109.2487 106.8484 119.4801 120.7768 119.7107 111.003 112.1802 110.9437 106.9742 107.7837 107.7465 120.2536 119.2642 120.4813 120.1189 119.7935 120.0839 120.1801 119.7583 120.0616 120.2925 119.6761 120.0313 119.4437 120.2717 120.2807 110.5775 112.3191 112.2912 107.1783 107.1937 106.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 1 1 2 2 15 15 2 2 2 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 3 3 10 10 3 3 9 9 7 7 25 25 7 7 26 26 9 9 27 27 10 10 28 28 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 7 15 4 18 19 1 7 15 1 7 15 5 16 17 5 16 17 8 20 21 8 20 21 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 14 12 14 11 14 11 14 29 30 31 29 30 31 29.009 -91.4675 149.7759 -14.8975 -135.9829 106.2294 -30.9435 88.8496 -144.4667 92.3306 -147.8763 -21.1927 21.5794 -97.2349 145.1548 -101.1315 140.0542 22.4438 169.3713 -67.0456 50.502 -72.5324 51.0507 168.5983 -24.6424 157.4326 -141.7458 40.3291 89.6427 -88.2824 -4.6385 109.9832 -121.7974 111.404 -133.9743 -5.7549 -128.0725 -13.4508 114.7686 -50.2415 69.3774 -170.0595 -175.133 -55.514 65.0491 67.6348 -172.7463 -52.1832 -177.7253 2.6115 0.2222 -179.4411 177.6746 -3.0206 -0.2457 179.0591 -0.0698 179.8811 179.5894 -0.4598 0.1174 -179.9638 -179.1854 0.7334 -0.0593 179.2267 179.99 -0.724 0.0355 -179.2504 -179.883 0.8311 -90.1324 29.5468 150.1874 89.1475 -151.1732 -30.5327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6525 LenP2D= 21986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.22D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00260 0.00477 0.00538 0.00834 0.00892 0.01451 0.01567 0.02043 0.02080 0.02092 0.02096 0.02101 0.02108 0.02125 0.03072 0.03757 0.04527 0.04680 0.05212 0.05487 0.05505 0.05622 0.05688 0.05939 0.07147 0.07256 0.07567 0.08312 0.08379 0.08683 0.09221 0.11121 0.11210 0.12481 0.13034 0.15668 0.15801 0.15996 0.16000 0.16000 0.16001 0.16011 0.16021 0.16100 0.16166 0.16571 0.18804 0.21021 0.22015 0.22789 0.22954 0.24287 0.24670 0.24997 0.25647 0.26500 0.29663 0.31047 0.31635 0.32171 0.32252 0.32312 0.32380 0.32556 0.32638 0.33265 0.33611 0.33679 0.33713 0.33830 0.33918 0.33925 0.34070 0.34265 0.34377 0.34570 0.34675 0.35100 0.35124 0.39446 0.41622 0.41664 0.45137 0.45301 0.45617 0.48112 RFO step: Lambda=-4.64279367D-08. 1 2 0.00104236 0.00000071 0.00000091 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.86551 2.80584 2.77204 2.82749 2.82596 2.89183 2.08671 2.97154 2.08462 2.08056 2.08740 2.08987 2.90613 2.10670 2.08961 2.67549 2.67561 2.08611 2.08895 2.08933 2.66824 2.06954 2.66896 2.07013 2.68183 2.07368 2.68118 2.07389 2.87150 2.09327 2.08713 2.08725 1.83451 1.79113 1.99145 1.99346 1.84553 1.92917 1.83448 1.97400 1.93380 1.93951 1.83046 1.90361 1.93148 1.92711 1.97532 1.89458 1.83946 1.87257 1.91856 1.97376 1.94386 1.91266 1.95126 1.95376 1.86711 1.92164 1.90174 1.86481 2.10094 2.10674 2.07462 1.92561 1.95294 1.92576 1.88338 1.89777 1.87663 2.10168 2.07294 2.10837 2.10240 2.06872 2.11191 2.11507 2.08618 2.08193 2.11414 2.08678 2.08226 2.05842 2.11172 2.11293 1.93825 1.94606 1.94718 1.87142 1.87123 1.88613 0.56215 -1.58013 2.60894 -0.17641 -2.28436 1.92018 -0.71848 1.39499 -2.69723 1.44753 -2.72219 -0.53122 0.59141 -1.47288 2.72723 -1.57327 2.64562 0.56255 2.90905 -1.20873 0.82844 -1.32114 0.84427 2.88144 -0.53689 2.65049 -2.60234 0.58505 1.49295 -1.60285 -0.25293 1.78741 -2.33277 1.79538 -2.44747 -0.28446 -2.36002 -0.31968 1.84333 -0.99194 1.10516 -3.08935 3.10793 -1.07816 1.01051 1.06808 -3.11801 -1.02933 -3.09783 0.06496 -0.00119 -3.12159 3.09990 -0.06081 0.00342 3.12589 0.00397 -3.13374 3.12394 -0.01377 -0.00850 3.13148 -3.13050 0.00948 -0.00870 3.11669 3.12902 -0.02877 0.01095 -3.11444 -3.12903 0.02877 -1.57267 0.51328 2.62406 1.55222 -2.64501 -0.53424 -0.00001 0.00010 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00027 0.00024 0.00003 0.00002 -0.00010 0.00004 0.00001 0.00018 -0.00002 -0.00007 -0.00005 -0.00004 0.00007 -0.00002 0.00004 -0.00006 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00008 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00017 -0.00027 -0.00004 0.00006 0.00018 0.00009 -0.00011 0.00000 -0.00018 0.00005 -0.00020 0.00013 -0.00032 0.00011 0.00021 -0.00020 -0.00017 -0.00009 0.00024 -0.00003 0.00021 0.00012 0.00008 0.00000 -0.00003 -0.00016 -0.00003 0.00002 -0.00005 0.00003 -0.00002 0.00012 -0.00017 0.00011 0.00004 -0.00006 -0.00003 -0.00002 0.00004 -0.00001 -0.00007 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00006 -0.00004 0.00005 0.00005 0.00008 0.00029 0.00029 0.00035 -0.00012 -0.00021 -0.00031 -0.00029 -0.00010 -0.00043 -0.00061 -0.00042 -0.00075 0.00017 0.00062 0.00041 0.00065 0.00109 0.00088 0.00124 0.00135 0.00136 0.00079 0.00090 0.00091 0.00059 0.00074 0.00046 0.00061 0.00070 0.00085 -0.00006 -0.00027 0.00017 -0.00043 -0.00063 -0.00019 -0.00032 -0.00052 -0.00008 0.00043 0.00063 0.00051 0.00026 0.00046 0.00034 0.00041 0.00061 0.00049 0.00014 0.00011 0.00000 -0.00004 -0.00014 -0.00013 0.00000 0.00001 0.00004 0.00003 0.00008 0.00006 -0.00004 0.00005 -0.00005 0.00004 -0.00007 -0.00012 -0.00006 -0.00011 0.00007 0.00012 -0.00002 0.00003 -0.00010 -0.00012 -0.00009 -0.00015 -0.00017 -0.00014 -0.00002 0.00018 0.00018 0.00000 0.00009 -0.00003 0.00000 -0.00007 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00012 0.00002 0.00006 -0.00001 -0.00008 0.00000 0.00003 0.00000 0.00003 -0.00014 0.00009 -0.00002 0.00009 -0.00006 0.00005 -0.00006 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00001 -0.00010 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00004 0.00004 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00021 -0.00024 -0.00018 0.00015 0.00019 0.00020 0.00014 0.00017 0.00019 0.00010 0.00013 0.00015 -0.00006 0.00002 0.00012 0.00007 0.00015 0.00025 0.00031 0.00040 0.00036 0.00026 0.00034 0.00031 0.00029 0.00026 0.00022 0.00019 0.00017 0.00015 -0.00008 -0.00014 -0.00012 -0.00024 -0.00030 -0.00028 -0.00026 -0.00032 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0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00008 -0.00002 -0.00002 0.00004 0.00003 0.00005 0.00008 0.00004 0.00017 0.00004 -0.00002 -0.00011 -0.00016 0.00007 -0.00024 -0.00051 -0.00029 -0.00060 0.00011 0.00064 0.00053 0.00072 0.00124 0.00113 0.00155 0.00175 0.00172 0.00104 0.00124 0.00121 0.00088 0.00100 0.00068 0.00080 0.00088 0.00100 -0.00015 -0.00041 0.00005 -0.00067 -0.00093 -0.00047 -0.00058 -0.00084 -0.00039 0.00043 0.00064 0.00053 0.00020 0.00042 0.00031 0.00030 0.00052 0.00041 0.00017 0.00003 0.00005 -0.00009 -0.00018 -0.00020 -0.00006 -0.00008 -0.00001 -0.00003 0.00013 0.00012 0.00004 0.00000 0.00006 0.00002 -0.00001 -0.00006 0.00000 -0.00004 0.00000 0.00004 0.00004 0.00008 -0.00039 -0.00040 -0.00037 -0.00044 -0.00045 -0.00041 2.86522 2.80626 2.77224 2.82752 2.82595 2.89185 2.08672 2.97165 2.08460 2.08050 2.08732 2.08981 2.90617 2.10667 2.08964 2.67542 2.67565 2.08608 2.08892 2.08932 2.66825 2.06954 2.66888 2.07012 2.68178 2.07367 2.68120 2.07388 2.87151 2.09325 2.08711 2.08723 1.83448 1.79097 1.99106 1.99344 1.84566 1.92934 1.83449 1.97389 1.93383 1.93932 1.83054 1.90328 1.93170 1.92676 1.97552 1.89474 1.83932 1.87233 1.91847 1.97398 1.94384 1.91289 1.95143 1.95384 1.86701 1.92165 1.90157 1.86480 2.10097 2.10666 2.07466 1.92562 1.95310 1.92557 1.88346 1.89777 1.87656 2.10166 2.07292 2.10842 2.10237 2.06867 2.11198 2.11505 2.08619 2.08194 2.11413 2.08680 2.08225 2.05845 2.11172 2.11290 1.93817 1.94605 1.94717 1.87146 1.87126 1.88618 0.56223 -1.58009 2.60911 -0.17637 -2.28438 1.92007 -0.71863 1.39506 -2.69747 1.44702 -2.72247 -0.53181 0.59153 -1.47224 2.72776 -1.57255 2.64686 0.56368 2.91060 -1.20699 0.83016 -1.32010 0.84550 2.88265 -0.53601 2.65150 -2.60166 0.58585 1.49383 -1.60185 -0.25308 1.78700 -2.33272 1.79471 -2.44840 -0.28494 -2.36060 -0.32052 1.84294 -0.99151 1.10580 -3.08882 3.10813 -1.07774 1.01082 1.06838 -3.11749 -1.02892 -3.09765 0.06499 -0.00114 -3.12168 3.09972 -0.06101 0.00336 3.12581 0.00396 -3.13377 3.12407 -0.01366 -0.00846 3.13148 -3.13044 0.00951 -0.00872 3.11664 3.12902 -0.02881 0.01095 -3.11439 -3.12900 0.02885 -1.57306 0.51288 2.62369 1.55178 -2.64546 -0.53465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000011 0.003896 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.385106e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 3 5 3 4 6 7 15 5 16 17 18 19 8 20 21 9 10 22 23 24 11 25 12 26 13 27 13 28 14 29 30 31 1.5164 1.4848 1.4669 1.4962 1.4954 1.5303 1.1042 1.5725 1.1031 1.101 1.1046 1.1059 1.5379 1.1148 1.1058 1.4158 1.4159 1.1039 1.1054 1.1056 1.412 1.0952 1.4124 1.0955 1.4192 1.0973 1.4188 1.0975 1.5195 1.1077 1.1045 1.1045 -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 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 3 3 3 4 1 1 1 2 2 7 2 2 2 5 5 16 1 1 1 4 4 18 2 2 2 8 8 20 3 3 9 6 6 6 22 22 23 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 13 13 13 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 4 6 6 2 7 15 7 15 15 5 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 9 10 10 22 23 24 23 24 24 11 25 25 12 26 26 13 27 27 13 28 28 12 14 14 29 30 31 30 31 31 105.1096 102.6239 114.1017 114.2166 105.741 110.5334 105.108 113.1019 110.7986 111.1255 104.8775 109.069 110.6655 110.4152 113.1773 108.5517 105.3934 107.2901 109.9251 113.0884 111.375 109.5871 111.7989 111.9425 106.9774 110.1016 108.9616 106.8456 120.3752 120.7071 118.8668 110.3291 111.8954 110.3381 107.9096 108.7341 107.5227 120.4172 118.7709 120.8005 120.4585 118.5289 121.0033 121.1845 119.5292 119.2859 121.1314 119.5636 119.3049 117.9387 120.9927 121.0619 111.0535 111.5012 111.5653 107.2246 107.2138 108.0674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 1 1 2 2 15 15 2 2 2 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 3 3 10 10 3 3 9 9 7 7 25 25 7 7 26 26 9 9 27 27 10 10 28 28 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 2 7 15 4 18 19 1 7 15 1 7 15 5 16 17 5 16 17 8 20 21 8 20 21 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 13 27 13 27 13 28 13 28 12 14 12 14 11 14 11 14 29 30 31 29 30 32.2088 -90.5348 149.4811 -10.1075 -130.8841 110.0185 -41.1658 79.9269 -154.5398 82.9375 -155.9698 -30.4365 33.8854 -84.3899 156.2588 -90.1416 151.5831 32.2318 166.676 -69.2553 47.4663 -75.6958 48.3728 165.0944 -30.7615 151.8621 -149.1028 33.5208 85.5399 -91.8365 -14.4921 102.4108 -133.658 102.8675 -140.2296 -16.2984 -135.2191 -18.3162 105.615 -56.8339 63.3209 -177.0068 178.0711 -61.7741 57.8982 61.1964 -178.6488 -58.9765 -177.4924 3.7219 -0.0681 -178.8539 177.6113 -3.484 0.1959 179.1006 0.2277 -179.5501 178.9886 -0.7892 -0.487 179.4205 -179.3642 0.5433 -0.4986 178.5735 179.2797 -1.6482 0.6273 -178.4441 -179.2804 1.6482 -90.1072 29.4091 150.3475 88.9357 -151.548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:8,14,6,11,12,9,10,4,5,13,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s7;s7;s9;s10;s11s12;s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355465 0.000000 1.458416 1.494786 0.000000 2.388871 1.499352 2.365192 0.000000 1.449642 2.431539 2.360814 1.545262 0.000000 3.182716 1.500694 2.490375 2.506681 3.353263 0.000000 2.439894 2.485132 1.514978 3.140520 3.159690 3.753707 0.000000 4.522069 2.479116 3.819831 3.099544 4.332839 1.527988 4.857390 0.000000 2.769513 3.694411 2.519879 3.996824 3.525939 4.967960 1.401651 6.148249 0.000000 3.721736 2.921152 2.535460 3.739233 4.221784 4.119301 1.400648 4.899185 2.423317 0.000000 4.150503 4.840398 3.806683 5.114967 4.761284 6.169716 2.425163 7.234184 1.395117 2.798768 0.000000 4.838913 4.279281 3.817051 4.916588 5.298088 5.509305 2.423805 6.207274 2.796087 1.396446 2.425353 0.000000 5.019059 5.084103 4.321761 5.509590 5.530535 6.404127 2.807423 7.267419 2.426814 2.428719 1.404584 1.403876 0.000000 6.471751 6.540736 5.816277 6.911972 6.932378 7.860384 4.302197 8.650923 3.796253 3.797931 2.514813 2.514319 1.494847 0.000000 2.033954 2.202639 1.113578 3.309183 3.224329 2.593526 2.176565 4.052165 3.053459 3.060150 4.297816 4.302588 4.811285 6.272290 0.000000 3.091456 2.112373 2.904775 1.111393 2.205979 3.336192 3.154053 3.676299 3.939813 3.479004 4.820524 4.451801 5.045847 6.344313 3.961981 0.000000 3.214244 2.175586 3.288983 1.104192 2.219028 2.583020 4.210547 2.746881 5.094488 4.716993 6.216300 5.911242 6.576382 7.960186 4.082027 1.784254 0.000000 2.029557 3.143678 3.156783 2.235352 1.099736 3.659169 4.163153 4.587974 4.472492 5.262697 5.741430 6.377320 6.589221 7.988422 3.801560 3.046554 2.435836 0.000000 2.063485 3.218622 2.974022 2.222730 1.100379 4.348611 3.287076 5.256678 3.288998 4.339555 4.339197 5.181908 5.189397 6.483563 3.920703 2.384092 2.951243 1.811300 0.000000 3.047487 2.185069 2.847667 2.745861 3.191846 1.111773 4.301298 2.180882 5.331285 4.934783 6.639931 6.326331 7.072452 8.558096 2.845788 3.775775 2.639920 3.164101 4.280638 0.000000 3.587771 2.122409 2.641188 3.435217 4.125328 1.113454 3.801681 2.167093 5.044350 4.057247 6.193364 5.419409 6.358135 7.788064 2.316699 4.180623 3.669465 4.484541 5.082798 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13236 0.85937 0.94456 0.89411 1.25778 1.03209 1.14006 0.41242 0.21735 0.36339 1.15954 0.83069 0.84307 0.77228 0.95276 0.94775 1.07612 0.14155 0.12510 0.27828 1.17450 0.81385 0.74842 0.61282 0.87814 0.80399 0.84558 0.04044 0.14973 0.15464 1.17433 0.81420 0.73517 0.63095 0.94367 0.78213 0.91351 0.22189 0.06230 0.15322 1.17440 0.81418 0.74875 0.58857 0.90718 0.87452 0.81800 0.18016 0.11607 0.10430 1.17436 0.81422 0.73508 0.61423 0.84874 0.87414 0.89774 0.09837 0.14663 0.11344 1.17435 0.81388 0.75617 0.39388 0.89307 0.85758 0.86078 -0.10997 -0.01492 -0.02126 1.17422 0.81431 0.72709 0.67428 0.91542 0.91828 0.88845 0.20006 0.21868 0.16353 1.17436 0.81400 0.75166 0.54398 0.91145 0.85212 0.86583 0.04504 0.19635 0.23072 1.17436 0.81396 0.75246 0.54341 0.92079 0.85274 0.85313 0.09180 0.22701 0.16066 1.17436 0.81402 0.75075 0.53630 0.91755 0.85808 0.85605 0.13810 0.21051 0.14490 1.17436 0.81402 0.75112 0.53374 0.91167 0.85234 0.86746 0.08429 0.17547 0.23257 1.17439 0.81403 0.75995 0.36309 0.89476 0.84583 0.85090 -0.09534 -0.03249 -0.03906 1.17416 0.81430 0.72490 0.72013 0.89180 0.93109 0.92621 0.15979 0.24536 0.23608 0.51286 0.24251 0.51298 0.23826 0.51439 0.26219 0.51895 0.26258 0.51889 0.26198 0.51529 0.28377 0.51434 0.27272 0.51026 0.25765 0.51633 0.27468 0.51376 0.27085 0.51377 0.21533 0.51501 0.22660 0.52093 0.24353 0.52095 0.24467 0.51010 0.25495 0.51320 0.26197 0.51315 0.26217 0.9224 0.0084 1.1109 1.4440 -72.9817 -80.7595 -87.9925 1.1073 -0.0472 -0.4417 7.5962 -0.1816 -7.4146 1.1073 -0.0472 -0.4417 -11.8551 -45.5256 25.5416 3.6889 -21.4337 12.5390 -11.9348 -9.0479 2.3821 -10.7217 -3327.5752 -700.8569 -531.3830 -189.1527 84.5632 -186.3392 -105.5710 107.0517 -116.5256 -671.3854 -673.6915 -195.0265 -25.5206 28.3404 -68.0259 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 0 174.13449999999995 AuxInfo=1/0/N:8,14,6,11,12,9,10,4,5,13,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s7;s7;s9;s10;s11s12;s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378662 0.000000 1.516364 1.466899 0.000000 2.432439 1.496243 2.312985 0.000000 1.484786 2.433019 2.382796 1.572470 0.000000 3.114234 1.495434 2.485900 2.512106 3.239919 0.000000 2.503793 2.501028 1.530292 3.021097 3.178234 3.811325 0.000000 4.514629 2.511847 3.828570 3.181495 4.295136 1.537860 4.930703 0.000000 2.871451 3.755435 2.556840 3.982435 3.650990 5.020832 1.415808 6.244960 0.000000 3.782109 2.926815 2.561118 3.521784 4.180098 4.236444 1.415871 5.002831 2.438186 0.000000 4.260965 4.913385 3.856645 5.074362 4.879640 6.254068 2.454061 7.359870 1.411971 2.814316 0.000000 4.919511 4.315211 3.860209 4.721847 5.285685 5.645969 2.454951 6.343212 2.815423 1.412351 2.431847 0.000000 5.139010 5.165930 4.393147 5.409728 5.605163 6.542161 2.863635 7.427783 2.466339 2.465725 1.419165 1.418821 0.000000 6.617207 6.650333 5.912047 6.836221 7.036018 8.029465 4.382973 8.845970 3.860404 3.860649 2.558095 2.558672 1.519530 0.000000 2.095603 2.126376 1.104241 3.270731 3.259695 2.568732 2.186137 3.999002 3.057613 3.106862 4.324196 4.360399 4.876636 6.360527 0.000000 3.050624 2.129352 2.754013 1.103133 2.213532 3.398445 2.876933 3.891681 3.766457 3.085303 4.612086 4.075279 4.768119 6.100475 3.812366 0.000000 3.300019 2.147939 3.267037 1.100986 2.246688 2.604874 4.089253 2.801486 5.083265 4.452224 6.155454 5.646226 6.423011 7.816143 4.094389 1.789386 0.000000 2.097535 3.076760 3.186457 2.248357 1.104604 3.425623 4.203957 4.395452 4.649932 5.222074 5.915394 6.373342 6.696819 8.127642 3.862974 3.070899 2.460238 0.000000 2.132329 3.282705 3.059408 2.227856 1.105914 4.284539 3.386034 5.265951 3.517573 4.363757 4.558752 5.236864 5.345863 6.668799 4.014706 2.378400 2.906673 1.806170 0.000000 2.928963 2.173726 2.861234 2.726923 2.985003 1.114820 4.336681 2.187760 5.355110 5.020492 6.686523 6.422761 7.168533 8.680988 2.923152 3.785098 2.693128 2.824538 4.088954 0.000000 3.460861 2.103510 2.615393 3.418279 3.987830 1.105776 3.895700 2.166304 5.085563 4.296621 6.296051 5.680623 6.571278 8.040264 2.234095 4.210921 3.674627 4.227943 5.014834 1.783268 0.000000 5.024766 2.749715 4.048626 3.579456 4.882744 2.182484 4.884406 1.103919 6.276834 4.651158 7.246763 5.899238 7.110921 8.451385 4.208833 4.032087 3.344228 5.180968 5.766049 3.105577 2.514664 0.000000 4.710385 2.824571 4.243420 2.942226 4.132955 2.203378 5.271843 1.105424 6.530549 5.346793 7.619417 6.635497 7.690816 9.086086 4.645452 3.595709 2.220828 4.143347 5.008809 2.564436 3.102198 1.786371 0.000000 5.235751 3.466336 4.645551 4.164723 5.103633 2.183882 5.857687 1.105628 7.145787 5.985043 8.308308 7.337071 8.417003 9.844332 4.622737 4.954666 3.710488 5.028674 6.131082 2.516255 2.501162 1.795845 1.783351 0.000000 2.499095 4.065141 2.741482 4.181098 3.433253 5.175536 2.167125 6.530319 1.095151 3.425985 2.185545 3.910395 3.460311 4.742296 3.139929 4.167413 5.250839 4.283163 3.263522 5.285906 5.252491 6.732797 6.796294 7.355816 0.000000 4.118018 2.586796 2.744205 3.368331 4.372136 3.725822 2.164784 4.225207 3.424607 1.095464 3.909624 2.188296 3.461516 4.745418 3.218952 3.016417 4.110608 5.322925 4.739748 4.663302 3.798195 3.717395 4.609568 5.201230 4.320001 0.000000 4.886766 5.869907 4.729279 5.930594 5.521380 7.183149 3.443939 8.352161 2.173740 3.911623 1.097345 3.428476 2.177561 2.760296 5.146371 5.484820 7.009875 6.495011 5.065731 7.518308 7.221213 8.295000 8.588246 9.284321 2.513664 5.006868 0.000000 5.887669 4.960295 4.734268 5.385957 6.152021 6.219606 3.444981 6.700706 3.912832 2.174542 3.428761 1.097453 2.177548 2.761777 5.200376 4.664934 6.197848 7.226501 6.124618 7.095905 6.244362 6.099074 6.980720 7.686579 5.007735 2.518147 4.338734 0.000000 7.160492 7.192762 6.370254 7.562982 7.751653 8.484974 4.879469 9.335968 4.357375 4.351176 3.092980 3.085308 2.178381 1.107713 6.646960 6.912994 8.564574 8.832112 7.473696 9.166927 8.356566 8.896771 9.686376 10.280825 5.201517 5.194331 3.204652 3.191930 0.000000 6.891547 7.227611 6.410008 7.248160 7.259864 8.644551 4.902015 9.531726 4.114705 4.617612 2.721672 3.433035 2.181526 1.104464 6.913908 6.499152 8.240102 8.323166 6.745618 9.196416 8.717397 9.225979 9.705074 10.545555 4.823420 5.574955 2.511788 3.758146 1.780850 0.000000 7.207228 6.941608 6.413805 7.067509 7.462898 8.333008 4.904244 8.979196 4.615994 4.120824 3.429721 2.728740 2.182372 1.104525 6.935566 6.224385 7.963405 8.565146 7.093231 9.058498 8.405092 8.492172 9.157017 10.003597 5.568862 4.835388 3.750998 2.524126 1.780775 1.787873 0.000000 1.4953077 0.3689928 0.3255598 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= 170 170 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6510 LenP2D= 21896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.91D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.365250988880 -596.455236123145 -0.089985134265 -596.610178312765 -0.154942189620 -596.611306847864 -0.001128535099 -596.616506063614 -0.005199215750 -596.616722660880 -0.000216597267 -596.616739566240 -0.000016905360 -596.616742929126 -0.000003362886 -596.616789809967 -0.000046880841 -596.616790103775 -0.000000293808 -596.616790104688 -0.000000000914 -596.616790199856 -0.000000095168 -596.616790202700 -0.000000002844 -596.616790202977 -0.000000000277 -596.616790202987 -0.000000000010 -596.616790203003 -0.000000000015 -596.616790203 16 5.940527247372e+02 -3.180621730511e+03 1.093985690815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.62892134e-01 3.30705760e-03 4.37080911e-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 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 0.000405701 -0.000666980 -0.026071558 0.006804137 0.011256535 -0.015417609 0.001506109 0.003052840 0.007941695 -0.008697453 0.000248467 0.017253629 0.001017011 -0.008040374 -0.005219269 -0.005792753 0.003417154 0.001469386 0.006174543 0.000705614 -0.002614489 0.000890979 0.003259007 0.001623612 0.002265535 -0.005342545 -0.008861715 0.004746308 0.008238974 0.003915659 -0.001714666 -0.001487585 -0.000211199 -0.000227007 0.001405430 0.001862528 -0.006729230 -0.002451009 0.003140039 -0.010812154 -0.001166243 0.003603121 0.002936383 0.002356270 0.009562170 0.002903777 -0.002378595 -0.003629543 -0.001440636 0.003581562 -0.001812945 0.003525529 -0.004901890 0.003497936 0.002540851 -0.005703143 0.005803462 0.001318290 -0.001347547 -0.001647781 0.000882729 -0.004254710 0.002653191 -0.003999372 0.001400724 0.000862668 0.003842396 -0.004879799 0.001697710 0.005483111 0.004036004 -0.002159764 0.001748406 -0.000179678 -0.001198497 0.003381453 0.000547759 0.000182636 -0.004448797 -0.004318976 -0.001729553 -0.003045382 0.002833805 0.004984345 -0.004304157 0.002744078 -0.001854988 -0.001200872 -0.004055714 -0.001780897 0.000039230 0.002090567 0.004156018 0.026071558 0.005435670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.625681998709 -596.625708741244 -0.000026742535 -596.625708701684 0.000000039561 -596.625708827324 -0.000000125640 -596.625708838904 -0.000000011580 -596.625708839737 -0.000000000833 -596.625708839813 -0.000000000076 -596.625708839815 -0.000000000002 -596.625708840 8 5.935295187830e+02 -3.166049893458e+03 1.086990428220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.750571 -13.999192 -9.968067 -9.935918 -9.924157 -9.923494 -9.908642 -9.901605 -9.895077 -9.894842 -9.893693 -9.893274 -9.887921 -9.886367 -0.934236 -0.826530 -0.770070 -0.705729 -0.684951 -0.668316 -0.663190 -0.618360 -0.574502 -0.553104 -0.540000 -0.520684 -0.503947 -0.455072 -0.445956 -0.426996 -0.412346 -0.397524 -0.389505 -0.384771 -0.370796 -0.367275 -0.361027 -0.358039 -0.349749 -0.338658 -0.332180 -0.323692 -0.315118 -0.302600 -0.299936 -0.294241 -0.286320 -0.268606 -0.216845 -0.206645 -0.198535 -0.181828 -0.030200 -0.029441 0.057658 0.074911 0.086171 0.091887 0.099203 0.100492 0.107505 0.115130 0.118827 0.134248 0.140514 0.149198 0.152339 0.158864 0.163422 0.169341 0.171568 0.177363 0.180743 0.185005 0.188130 0.193182 0.206184 0.208724 0.215405 0.223047 0.235091 0.242537 0.250177 0.252877 0.256181 0.264358 0.274909 0.289502 0.301421 0.308280 0.319185 0.327795 0.333036 0.335479 0.348363 0.357368 0.364499 0.367161 0.380025 0.380604 0.386897 0.395492 0.401838 0.411151 0.417672 0.427956 0.432013 0.438084 0.451978 0.462583 0.482978 0.494106 0.509559 0.529391 0.541496 0.551657 0.566869 0.600208 0.642306 0.660013 0.679890 0.720693 0.736697 0.754970 0.765454 0.790792 0.821617 0.875003 0.888618 0.896973 0.919560 0.936549 0.947542 0.958594 0.963154 0.985485 0.997761 1.012692 1.047245 1.060383 1.064731 1.072125 1.082672 1.093862 1.099340 1.101557 1.119209 1.137655 1.153272 1.203965 1.207524 1.226860 1.258100 1.273918 1.358404 1.390971 1.415393 1.476610 1.560115 1.771445 22.328450 22.499602 22.532439 22.558722 22.589677 22.606607 22.614378 22.640342 22.657061 22.679791 22.725537 22.799154 31.534823 41.552860 29.117937 22.048416 15.958393 15.959420 15.957403 15.958927 15.956658 15.954176 15.954858 15.955013 15.954401 15.954626 15.956190 15.956917 2.178021 2.092738 1.488071 1.530850 1.483961 1.497260 1.606671 1.504136 1.520731 1.579628 1.442659 1.508052 1.427824 1.095119 1.178342 1.062482 1.286875 1.345748 1.173836 1.349067 1.253700 0.960384 1.196229 1.428659 1.322418 1.214971 1.173147 1.238729 1.338840 1.121147 1.139549 1.464247 1.427476 2.024879 1.133915 1.298226 2.138907 1.893929 1.423127 1.377447 1.806322 1.595727 1.409683 1.366330 1.262084 1.127430 1.159325 1.159253 1.246697 1.398134 1.234800 1.360410 1.352511 1.346963 1.159943 1.301707 1.121035 1.214098 1.176897 1.138242 1.227427 1.265139 1.356371 1.198283 1.347225 1.376556 1.616838 1.420959 1.423253 1.399519 1.220177 1.457084 1.233202 1.541078 1.435898 1.738585 1.780046 1.541439 1.535578 1.489712 2.060237 1.421595 1.922435 1.666651 1.959377 2.027746 2.236996 2.112101 2.119656 2.148939 1.844363 1.739321 1.749256 1.921189 2.177979 1.832752 1.707396 1.948642 2.069616 2.112360 1.795074 1.724261 2.146190 2.195302 3.424575 2.684688 1.865552 2.338715 2.295143 2.321861 2.381230 2.364558 2.609519 2.759785 2.892140 3.123472 2.789815 2.864724 2.890592 2.991389 2.957092 2.898249 2.934007 2.796682 2.936971 2.778994 2.861760 2.670419 2.752337 2.739308 2.738672 2.737352 2.613505 2.758451 2.686032 2.617050 2.687262 2.711295 2.805402 2.572156 3.155891 2.917849 2.811237 3.014002 3.815009 5.132834 57.408858 57.405252 57.406640 57.411850 57.408399 57.403343 57.385412 57.389044 57.390202 57.385336 57.397691 57.382146 80.073565 105.844918 5.935295187830D+02 PT1766.300S 2018-02-22T01:08:36.000+01:00 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 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 -0.253493 -0.127140 -0.222112 -0.431371 -0.326121 -0.316959 0.396447 -0.694323 -0.385497 -0.390322 -0.400604 -0.397024 0.463925 -0.823830 0.244631 0.248759 0.223420 0.218471 0.219129 0.200938 0.212940 0.232089 0.208992 0.215391 0.270898 0.258382 0.235536 0.234386 0.234952 0.224829 0.224680 0.00000 -9.92349 -9.90864 -9.90161 -9.89508 -9.89484 -9.89369 -9.89327 -9.88792 -9.88637 -0.93424 -0.82653 -0.77007 -0.70573 -0.68495 -0.66832 -0.66319 -0.61836 -0.57450 -0.55310 -0.54000 -0.52068 -0.50395 -0.45507 -0.44596 -0.42700 -0.41235 -0.39752 -0.38951 -0.38477 -0.37080 -0.36727 -0.36103 -0.35804 -0.34975 -0.33866 -0.33218 -0.32369 -0.31512 -0.30260 -0.29994 -0.29424 -0.28632 -0.26861 -0.21685 -0.20665 -0.19853 -0.18183 -0.03020 -0.02944 0.05766 0.07491 0.08617 0.09189 0.09920 0.10049 0.10751 0.11513 0.11883 0.13425 0.14051 0.14920 0.15234 0.15886 0.16342 0.16934 0.17157 0.17736 0.18074 0.18500 0.18813 0.19318 0.20618 0.20872 0.21541 0.22305 0.23509 0.24254 0.25018 0.25288 0.25618 0.26436 0.27491 0.28950 0.30142 0.30828 0.31919 0.32779 0.33304 0.33548 0.34836 0.35737 0.36450 0.36716 0.38002 0.38060 0.38690 0.39549 0.40184 0.41115 0.41767 0.42796 0.43201 0.43808 0.45198 0.46258 0.48298 0.49411 0.50956 0.52939 0.54150 0.55166 0.56687 0.60021 0.64231 0.66001 0.67989 0.72069 0.73670 0.75497 0.76545 0.79079 0.82162 0.87500 0.88862 0.89697 0.91956 0.93655 0.94754 0.95859 0.96315 0.98548 0.99776 1.01269 1.04725 1.06038 1.06473 1.07213 1.08267 1.09386 1.09934 1.10156 1.11921 1.13766 1.15327 1.20397 1.20752 1.22686 1.25810 1.27392 1.35840 1.39097 1.41539 1.47661 1.56011 1.77144 22.32845 22.49960 22.53244 22.55872 22.58968 22.60661 22.61438 22.64034 22.65706 22.67979 22.72554 22.79915 31.53482 41.55286 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 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 -18.75057 -13.99919 -9.96807 -9.93592 -9.92416 -9.92349 -9.90864 -9.90161 -9.89508 -9.89484 -9.89369 -9.89327 -9.88792 -9.88637 -0.93424 -0.82653 -0.77007 -0.70573 -0.68495 -0.66832 -0.66319 -0.61836 -0.57450 -0.55310 -0.54000 -0.52068 -0.50395 -0.45507 -0.44596 -0.42700 -0.41235 -0.39752 -0.38951 -0.38477 -0.37080 -0.36727 -0.36103 -0.35804 -0.34975 -0.33866 -0.33218 -0.32369 -0.31512 -0.30260 -0.29994 -0.29424 -0.28632 -0.26861 -0.21685 -0.20665 -0.19853 -0.18183 -0.03020 -0.02944 0.05766 0.07491 0.08617 0.09189 0.09920 0.10049 0.10751 0.11513 0.11883 0.13425 0.14051 0.14920 0.15234 0.15886 0.16342 0.16934 0.17157 0.17736 0.18074 0.18500 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13248 0.85926 0.95233 0.91320 1.24691 1.02934 1.10597 0.40957 0.24830 0.36559 1.15947 0.83077 0.83909 0.75651 0.95348 0.98227 1.06078 0.12639 0.16020 0.24070 1.17452 0.81383 0.74709 0.61950 0.86806 0.80776 0.84121 0.04532 0.17278 0.13708 1.17435 0.81418 0.73502 0.64217 0.95527 0.77507 0.90201 0.24883 0.06730 0.14296 1.17444 0.81422 0.74487 0.60275 0.90628 0.87711 0.79160 0.17975 0.13084 0.09121 1.17435 0.81423 0.73469 0.61390 0.83561 0.89203 0.89535 0.08412 0.14875 0.11101 1.17439 0.81392 0.75424 0.42088 0.88353 0.83716 0.86978 -0.11031 0.02755 -0.05721 1.17425 0.81433 0.72570 0.68275 0.90882 0.91211 0.88622 0.19663 0.21799 0.16365 1.17439 0.81402 0.75181 0.55648 0.90301 0.82735 0.88118 0.04989 0.19654 0.22635 1.17439 0.81399 0.75116 0.56016 0.91644 0.82897 0.86584 0.09257 0.22924 0.16017 1.17440 0.81405 0.75061 0.54978 0.91034 0.83606 0.86432 0.13711 0.22083 0.12446 1.17439 0.81405 0.75037 0.54940 0.90410 0.82808 0.87886 0.07567 0.18827 0.21938 1.17444 0.81406 0.75846 0.39295 0.88658 0.82027 0.86043 -0.09541 0.02277 -0.07307 1.17420 0.81432 0.72366 0.72874 0.87994 0.92631 0.92318 0.16051 0.24154 0.23710 0.51664 0.23948 0.51533 0.22630 0.51595 0.25803 0.51678 0.27264 0.51559 0.27230 0.51404 0.28020 0.51674 0.27071 0.50899 0.26285 0.51205 0.28064 0.50946 0.27895 0.51232 0.22412 0.51213 0.22361 0.51651 0.25613 0.51654 0.25673 0.50701 0.25840 0.51025 0.26615 0.51021 0.26639 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 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 -0.262962 -0.109664 -0.227148 -0.457144 -0.313081 -0.304043 0.386095 -0.682451 -0.381029 -0.392924 -0.381940 -0.382567 0.438527 -0.809507 0.243883 0.258368 0.226019 0.210579 0.212112 0.205759 0.212546 0.228156 0.207313 0.211593 0.263553 0.264264 0.227364 0.226731 0.234598 0.223604 0.223395 0.00000 3.10896110e-01 3.45629008e-02 5.61853926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7902 0.0879 1.4281 1.6345 -72.2785 -82.1330 -87.7271 1.8667 0.6094 -1.0154 8.4344 -1.4201 -7.0142 1.8667 0.6094 -1.0154 -13.3652 -46.8972 27.1333 5.1572 -20.1070 13.3235 -14.1355 -8.7291 1.9752 -12.4029 -3398.3079 -673.7344 -556.0110 -200.2391 96.6118 -214.9812 -99.4717 123.6049 -104.6040 -687.4150 -694.2182 -195.7901 -25.4048 33.9992 -73.0410 0 -596.6257088 7.271E-9 2.564E-5 6.2707348,-1.055823,-5.2149118,1.3878429,0.4530992,-0.754962 C01 [X(C12H17N1O1)] 0.3108961 0.0345629 0.5618539 @ -0.000042832 0.000074137 -0.000084603 -0.000026254 0.000015843 0.000066637 0.000014068 -0.000031748 -0.000023435 0.000057741 0.000019474 0.000014308 0.000062317 -0.000124192 0.000088918 0.000013304 -0.000026010 -0.000022171 -0.000012096 -0.000011438 -0.000015190 -0.000004697 0.000001156 0.000011022 0.000015174 0.000003647 0.000011222 -0.000022382 0.000009013 0.000018474 -0.000012534 0.000001540 0.000013505 0.000015417 0.000012259 -0.000006077 0.000012532 -0.000009180 -0.000020331 -0.000011120 -0.000001737 0.000004679 -0.000010084 -0.000007405 -0.000008218 -0.000017716 0.000007116 -0.000019823 -0.000015662 0.000000454 0.000004442 -0.000021512 0.000019030 -0.000010986 -0.000004721 0.000021173 0.000005756 -0.000007807 0.000007887 0.000002350 -0.000004263 0.000008374 0.000000023 0.000005122 0.000002184 -0.000006513 0.000000855 0.000012530 -0.000002502 -0.000004234 -0.000003857 -0.000007696 0.000003307 -0.000001726 0.000001522 0.000002829 -0.000000445 -0.000007142 0.000004103 -0.000000275 0.000003835 -0.000001028 -0.000001232 -0.000006052 0.000008073 -0.000001061 -0.000000224 0.000002709 0.000004954 -0.000000120 0.000001391 -0.000000466 -0.000005611 174.13449999999995 AuxInfo=1/0/N:8,14,6,11,12,9,10,4,5,13,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s7;s7;s9;s10;s11s12;s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000258575 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:8,14,6,11,12,9,10,4,5,13,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s7;s7;s9;s10;s11s12;s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12180.inp" -scrdir="/scratch/" chk=000258575-Freq.chk nprocshared=4 mem=3GB #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 000258575 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 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 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 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 (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| 0.000173 0.000058 0.096884 0.023900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.937835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.9042250246 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:8,14,6,11,12,9,10,4,5,13,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s7;s7;s9;s10;s11s12;s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378663 0.000000 1.516364 1.466899 0.000000 2.432439 1.496243 2.312986 0.000000 1.484786 2.433018 2.382796 1.572469 0.000000 3.114234 1.495434 2.485900 2.512107 3.239919 0.000000 2.503794 2.501028 1.530292 3.021097 3.178234 3.811324 0.000000 4.514629 2.511846 3.828569 3.181496 4.295135 1.537860 4.930703 0.000000 2.871451 3.755435 2.556840 3.982434 3.650990 5.020831 1.415808 6.244960 0.000000 3.782109 2.926815 2.561119 3.521784 4.180098 4.236444 1.415871 5.002831 2.438185 0.000000 4.260965 4.913385 3.856645 5.074362 4.879640 6.254068 2.454061 7.359870 1.411971 2.814316 0.000000 4.919512 4.315212 3.860210 4.721848 5.285686 5.645969 2.454952 6.343213 2.815423 1.412351 2.431848 0.000000 5.139010 5.165930 4.393147 5.409728 5.605163 6.542161 2.863635 7.427782 2.466339 2.465725 1.419165 1.418821 0.000000 6.617208 6.650334 5.912047 6.836222 7.036018 8.029465 4.382974 8.845970 3.860405 3.860649 2.558096 2.558672 1.519531 0.000000 2.095604 2.126376 1.104240 3.270731 3.259695 2.568731 2.186137 3.999001 3.057613 3.106862 4.324197 4.360400 4.876636 6.360528 0.000000 3.050624 2.129351 2.754013 1.103132 2.213532 3.398445 2.876933 3.891680 3.766457 3.085302 4.612087 4.075279 4.768119 6.100476 3.812365 0.000000 3.300019 2.147939 3.267037 1.100986 2.246688 2.604875 4.089253 2.801487 5.083265 4.452224 6.155454 5.646227 6.423011 7.816143 4.094389 1.789385 0.000000 2.097534 3.076760 3.186456 2.248356 1.104604 3.425623 4.203957 4.395452 4.649932 5.222073 5.915394 6.373342 6.696819 8.127643 3.862974 3.070898 2.460238 0.000000 2.132329 3.282706 3.059408 2.227856 1.105914 4.284539 3.386034 5.265951 3.517573 4.363757 4.558752 5.236864 5.345863 6.668800 4.014706 2.378400 2.906673 1.806170 0.000000 2.928963 2.173726 2.861234 2.726924 2.985002 1.114821 4.336681 2.187760 5.355110 5.020492 6.686524 6.422762 7.168533 8.680989 2.923151 3.785098 2.693128 2.824537 4.088954 0.000000 3.460861 2.103510 2.615393 3.418279 3.987829 1.105775 3.895700 2.166303 5.085562 4.296621 6.296051 5.680624 6.571278 8.040265 2.234094 4.210920 3.674627 4.227942 5.014833 1.783269 0.000000 5.024767 2.749715 4.048626 3.579456 4.882744 2.182484 4.884406 1.103919 6.276834 4.651159 7.246764 5.899239 7.110921 8.451385 4.208833 4.032087 3.344228 5.180968 5.766050 3.105578 2.514665 0.000000 4.710386 2.824570 4.243420 2.942226 4.132955 2.203378 5.271843 1.105424 6.530549 5.346793 7.619418 6.635498 7.690816 9.086086 4.645452 3.595709 2.220829 4.143347 5.008810 2.564436 3.102198 1.786371 0.000000 5.235751 3.466336 4.645551 4.164723 5.103632 2.183882 5.857687 1.105628 7.145787 5.985042 8.308308 7.337072 8.417002 9.844332 4.622737 4.954666 3.710488 5.028674 6.131082 2.516255 2.501162 1.795845 1.783350 0.000000 2.499094 4.065142 2.741482 4.181098 3.433253 5.175536 2.167125 6.530319 1.095152 3.425985 2.185546 3.910396 3.460311 4.742297 3.139929 4.167413 5.250839 4.283163 3.263522 5.285906 5.252490 6.732797 6.796294 7.355815 0.000000 4.118018 2.586796 2.744205 3.368331 4.372136 3.725822 2.164783 4.225208 3.424606 1.095464 3.909624 2.188296 3.461515 4.745418 3.218952 3.016418 4.110608 5.322925 4.739748 4.663303 3.798195 3.717396 4.609569 5.201230 4.320001 0.000000 4.886766 5.869907 4.729279 5.930594 5.521381 7.183149 3.443939 8.352161 2.173741 3.911623 1.097345 3.428476 2.177561 2.760297 5.146371 5.484821 7.009875 6.495011 5.065731 7.518309 7.221213 8.295001 8.588247 9.284321 2.513665 5.006868 0.000000 5.887669 4.960296 4.734269 5.385957 6.152021 6.219606 3.444980 6.700706 3.912831 2.174542 3.428761 1.097453 2.177548 2.761777 5.200376 4.664935 6.197848 7.226500 6.124618 7.095905 6.244362 6.099074 6.980721 7.686578 5.007735 2.518146 4.338734 0.000000 7.160492 7.192762 6.370255 7.562982 7.751653 8.484974 4.879469 9.335968 4.357375 4.351177 3.092981 3.085308 2.178382 1.107713 6.646960 6.912995 8.564575 8.832112 7.473697 9.166927 8.356566 8.896772 9.686377 10.280825 5.201518 5.194331 3.204652 3.191930 0.000000 6.891546 7.227611 6.410008 7.248159 7.259864 8.644551 4.902015 9.531726 4.114705 4.617611 2.721672 3.433034 2.181526 1.104464 6.913908 6.499152 8.240101 8.323166 6.745617 9.196416 8.717396 9.225979 9.705074 10.545555 4.823421 5.574954 2.511788 3.758146 1.780850 0.000000 7.207228 6.941608 6.413805 7.067509 7.462898 8.333008 4.904244 8.979195 4.615994 4.120824 3.429721 2.728739 2.182372 1.104524 6.935566 6.224385 7.963405 8.565146 7.093231 9.058498 8.405092 8.492172 9.157017 10.003597 5.568863 4.835387 3.750999 2.524126 1.780775 1.787873 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:8,14,6,11,12,9,10,4,5,13,7,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31ONCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s6;s7;s7;s9;s10;s11s12;s13;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4953076 0.3689928 0.3255598 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= 7021 NPrTT= 35325 LenC2= 6510 LenP2D= 21896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.91D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.390362309401 -596.473274034824 -0.082911725423 -596.616439197223 -0.143165162399 -596.618710176600 -0.002270979377 -596.625240070923 -0.006529894323 -596.625477703600 -0.000237632677 -596.625494043865 -0.000016340264 -596.625498641022 -0.000004597157 -596.625680393971 -0.000181752949 -596.625680550727 -0.000000156756 -596.625680629500 -0.000000078773 -596.625680679711 -0.000000050212 -596.625680686138 -0.000000006427 -596.625680686399 -0.000000000261 -596.625680686438 -0.000000000039 -596.625680686451 -0.000000000013 -596.625680686 16 5.935296304043e+02 -3.166050032930e+03 1.086990496815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596623. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.41D+02 8.61D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 6.10D+01 1.73D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.17D-01 5.75D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 4.89D-05 1.32D-03. 51 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 4.38D-09 5.29D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 1.90D-13 4.54D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 2.44D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 428 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.022 0.843 131.322 5.061 -4.252 94.298 275.710 1.031 252.730 14.462 -19.823 158.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1476.600S 2018-02-22T01:14:52.000+01:00 -18.75056 -13.99917 -9.96806 -9.93592 -9.92415 -9.92349 -9.90864 -9.90161 -9.89508 -9.89484 -9.89370 -9.89328 -9.88792 -9.88637 -0.93423 -0.82652 -0.77007 -0.70573 -0.68495 -0.66832 -0.66319 -0.61836 -0.57450 -0.55310 -0.54000 -0.52068 -0.50395 -0.45507 -0.44596 -0.42699 -0.41235 -0.39753 -0.38951 -0.38477 -0.37079 -0.36728 -0.36102 -0.35804 -0.34975 -0.33866 -0.33218 -0.32369 -0.31512 -0.30260 -0.29993 -0.29424 -0.28632 -0.26861 -0.21685 -0.20665 -0.19853 -0.18182 -0.03020 -0.02945 0.05766 0.07491 0.08617 0.09189 0.09920 0.10049 0.10750 0.11513 0.11882 0.13425 0.14051 0.14920 0.15235 0.15885 0.16342 0.16931 0.17156 0.17736 0.18074 0.18500 0.18812 0.19318 0.20617 0.20871 0.21540 0.22305 0.23509 0.24253 0.25015 0.25286 0.25616 0.26435 0.27490 0.28950 0.30142 0.30827 0.31917 0.32780 0.33300 0.33547 0.34837 0.35739 0.36450 0.36717 0.38005 0.38060 0.38688 0.39549 0.40183 0.41115 0.41768 0.42793 0.43205 0.43806 0.45200 0.46258 0.48299 0.49410 0.50956 0.52939 0.54150 0.55168 0.56686 0.60021 0.64231 0.66003 0.67985 0.72074 0.73669 0.75498 0.76548 0.79081 0.82163 0.87500 0.88862 0.89697 0.91957 0.93655 0.94753 0.95861 0.96316 0.98550 0.99776 1.01268 1.04727 1.06039 1.06473 1.07213 1.08267 1.09387 1.09934 1.10156 1.11921 1.13764 1.15327 1.20395 1.20751 1.22685 1.25810 1.27391 1.35839 1.39096 1.41540 1.47662 1.56014 1.77143 22.32845 22.49960 22.53244 22.55872 22.58967 22.60661 22.61438 22.64034 22.65706 22.67979 22.72553 22.79915 31.53484 41.55286 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 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 -0.262960 -0.109293 -0.227285 -0.457089 -0.313069 -0.304441 0.386230 -0.682507 -0.380996 -0.393049 -0.382008 -0.382599 0.438647 -0.809571 0.243890 0.258339 0.225991 0.210581 0.212117 0.205775 0.212620 0.228180 0.207346 0.211629 0.263532 0.264257 0.227343 0.226753 0.234608 0.223617 0.223413 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 O N C C C C C C C C C C C C -0.262960 -0.109293 0.016605 0.027241 0.109630 0.113954 0.386230 -0.035352 -0.117464 -0.128792 -0.154665 -0.155846 0.438647 -0.127933 0.00000 -2.74498905e-01 -3.72729105e-01 4.46184049e-01 1.80022311e+02 8.42753159e-01 1.31321597e+02 5.06118867e+00 -4.25182608e+00 9.42983893e+01 -9.5296 -4.7864 -0.0006 -0.0004 -0.0004 10.9202 35.0325 38.8876 53.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9732 38.8406 53.0949 66.1740 95.5060 112.3463 149.9598 205.7265 236.5971 269.4518 294.4645 325.2533 330.3542 380.6360 410.0319 482.1771 490.8765 565.9533 633.8806 654.1381 710.7686 715.2315 756.3483 771.9191 797.0586 800.7889 820.8880 853.2198 862.3803 888.2318 911.0903 947.5581 968.8478 973.8153 984.4040 988.3562 1015.2782 1046.9531 1050.1259 1053.5035 1102.6675 1114.5841 1125.4095 1165.5767 1169.5069 1178.9389 1213.1286 1215.3777 1219.5055 1252.7066 1286.7353 1297.3232 1301.1792 1306.9754 1324.3236 1361.1602 1372.0064 1392.8339 1395.5857 1400.4365 1461.8567 1471.1899 1472.1497 1472.5278 1474.6249 1486.3093 1490.5749 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