Gaussian 09 GINC-KIMIK2035 CBGUSER 000097636 EM64L-G09RevD.01 23-Jun-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 264.1494999999998 0 1 AuxInfo=1/0/N:20,15,16,18,19,9,10,13,17,8,14,12,11,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,20.1/rA:36OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s3s6;s12;s4s5s10;s13;s13;s7;s15s17;s16s17;s7;s8;s9;s9;s10;s10;s6;s15;s16;s18;s19;s7;s1;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6675.inp" -scrdir="/scratch/" chk=000097636.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 000097636 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 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 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 15 15 16 16 17 17 18 19 20 20 20 11 32 11 12 14 33 14 8 12 26 17 20 31 9 11 21 10 22 23 14 24 25 13 15 16 18 27 19 28 18 19 29 30 34 35 36 1.3589 0.981 1.2242 1.2283 1.3589 0.981 1.2232 1.4409 1.3881 1.0146 1.4105 1.4301 1.0137 1.5336 1.5148 1.0977 1.5341 1.0979 1.0981 1.5135 1.0956 1.0957 1.4856 1.3794 1.3795 1.3949 1.085 1.3948 1.0858 1.3949 1.3949 1.087 1.086 1.095 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 14 8 8 12 17 17 20 6 6 6 9 9 11 8 8 8 10 10 22 9 9 9 14 14 24 1 1 2 3 3 6 12 12 15 4 4 5 13 13 18 13 13 19 7 7 18 15 15 17 16 16 17 7 7 7 34 34 35 1 4 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 32 33 12 26 26 20 31 31 9 11 21 11 21 21 10 22 23 22 23 23 14 24 25 24 25 25 2 8 8 6 13 13 15 16 16 5 10 10 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 34 35 36 35 36 36 111.8647 111.8604 122.5591 116.7944 120.4013 122.8896 117.8105 119.2999 112.7207 107.6149 107.2865 113.8023 108.5391 106.5102 115.82 108.9894 108.8574 108.3453 108.4893 105.8878 113.7691 109.6749 109.5139 107.4527 107.5622 108.7319 122.854 111.9199 125.2002 124.7475 119.2455 115.9972 118.9099 118.8477 122.2424 122.8907 111.5881 125.4931 118.8871 123.3921 117.6846 118.874 122.0095 119.1157 119.9922 120.0084 119.9994 119.9925 119.3118 120.6941 120.0047 117.6622 122.333 109.4699 111.6348 111.6376 107.1574 107.1562 109.5847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 12 12 12 26 26 26 8 8 26 26 20 20 31 31 17 17 17 31 31 31 6 6 6 11 11 11 21 21 21 6 6 9 9 21 21 8 8 8 22 22 22 23 23 23 9 9 24 24 25 25 3 3 6 6 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 7 7 19 19 7 7 18 18 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 14 14 8 8 8 8 8 8 12 12 12 12 17 17 17 17 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 8 5 10 9 11 21 9 11 21 3 13 3 13 18 19 18 19 34 35 36 34 35 36 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 14 24 25 14 24 25 14 24 25 4 5 4 5 4 5 15 16 15 16 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 30 -0.7391 -178.9757 0.6875 178.8563 88.6931 -145.0071 -30.7343 -85.6319 40.6679 154.9407 0.0037 -178.8466 174.1297 -4.7205 179.8609 -0.0797 -0.1058 179.9536 -179.9778 -61.4997 61.544 -0.0115 118.4666 -118.4898 62.4766 -175.093 -60.0396 -60.4307 61.9998 177.0532 -178.8246 -56.3941 58.6593 170.8614 -7.3257 -63.4793 118.3337 56.0718 -122.1152 -179.4807 -59.1158 60.1296 57.7486 178.1135 -62.6411 -56.7702 63.5947 -177.1599 -177.5776 0.5337 60.8147 -121.074 -56.0959 122.0155 154.086 -25.9628 -26.9968 152.9544 179.9485 -2.2922 -0.0009 177.7583 -179.9505 -0.2933 -0.0009 179.6562 -0.0016 179.5441 -177.889 1.6568 0.0054 179.9124 -179.6618 0.2452 -179.9345 0.5261 0.0061 -179.5333 179.9326 0.0301 -0.008 -179.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9639 LenP2D= 30626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.20D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00310 0.00322 0.00404 0.00576 0.00642 0.00937 0.01319 0.01391 0.01544 0.01783 0.01918 0.01976 0.02147 0.02156 0.02160 0.02193 0.02203 0.02231 0.02233 0.02279 0.02323 0.03525 0.03671 0.04073 0.04519 0.04620 0.04795 0.05174 0.05207 0.05552 0.06599 0.07397 0.07688 0.08289 0.09528 0.12215 0.13113 0.14777 0.15403 0.15785 0.15987 0.16002 0.16002 0.16006 0.16026 0.16058 0.16096 0.16384 0.17903 0.18766 0.21911 0.21952 0.22023 0.22091 0.22778 0.23001 0.23716 0.24240 0.24600 0.24964 0.25007 0.25302 0.25602 0.25711 0.27994 0.29126 0.30706 0.31002 0.32066 0.33898 0.33906 0.33955 0.34171 0.34207 0.34239 0.34261 0.34542 0.35191 0.35276 0.35316 0.35445 0.39724 0.40778 0.41517 0.42409 0.43674 0.44238 0.45321 0.45371 0.46394 0.46571 0.47727 0.49941 0.50811 0.51216 0.51267 0.51627 0.54219 0.88259 0.92834 0.94642 RFO step: Lambda=-1.35804306D-08. 1 2 0.00036407 0.00000014 0.00000018 0.00000013 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 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 2.62958 1.88126 2.36953 2.41474 2.65723 1.88192 2.36139 2.76943 2.63008 1.93305 2.62730 2.76209 1.92442 2.94939 2.87833 2.09454 2.90538 2.08574 2.08382 2.86316 2.09209 2.09375 2.82361 2.69115 2.68239 2.64968 2.07293 2.65201 2.06981 2.70366 2.70063 2.07375 2.06763 2.08297 2.09482 2.09483 1.91466 1.90180 2.09781 2.03564 2.13160 2.16322 2.05524 2.06473 1.97797 1.87898 1.90295 1.94812 1.85626 1.89806 1.96771 1.89668 1.86508 1.93025 1.92597 1.87467 1.96141 1.93074 1.95804 1.88459 1.87632 1.84741 2.13902 1.94960 2.19448 2.09561 2.13780 2.04977 2.17377 2.05143 2.05797 2.12552 1.93374 2.22392 2.11357 2.11590 2.05357 2.12471 2.05046 2.10802 2.09246 2.12674 2.06397 2.10778 2.09111 2.08429 2.09834 2.08663 2.09821 1.90621 1.95183 1.95168 1.88330 1.88389 1.88449 0.01063 3.13812 0.00719 -3.13618 1.34902 -2.77096 -0.71466 -1.99170 0.17150 2.22780 -0.03399 3.10839 -2.96523 0.17715 3.13847 0.00083 -0.00568 3.13987 -3.14036 -1.05702 1.05886 0.00381 2.08714 -2.08016 1.04120 -3.09568 -1.07768 -1.08378 1.06252 3.08052 3.13174 -1.00514 1.01286 3.03543 -0.12080 -1.06655 2.06040 0.97598 -2.18025 -3.08807 -0.98019 1.07834 1.06766 -3.10764 -1.04911 -1.00414 1.10374 -3.12091 -3.12124 0.01845 1.02771 -2.11579 -0.95833 2.18136 -3.03825 0.09651 0.10253 -3.04589 3.14073 0.01782 0.00599 -3.11692 3.14024 -0.00256 -0.00772 3.13266 0.00055 -3.13601 3.12410 -0.01245 0.00287 -3.13948 -3.13748 0.00336 3.13993 -0.00668 -0.00548 3.13110 3.14149 0.00066 0.00379 -3.13704 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 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 0.00002 -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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00000 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00010 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 0.00004 -0.00008 0.00010 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00010 -0.00010 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00007 -0.00006 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00007 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00011 -0.00001 0.00004 -0.00035 -0.00049 -0.00042 0.00003 -0.00011 -0.00004 0.00022 0.00007 -0.00016 -0.00032 0.00014 0.00016 -0.00003 -0.00001 -0.00042 -0.00039 -0.00039 -0.00025 -0.00022 -0.00022 -0.00005 -0.00004 -0.00005 0.00005 0.00006 0.00005 0.00007 0.00008 0.00007 -0.00016 -0.00023 -0.00024 -0.00031 -0.00028 -0.00035 0.00008 0.00006 0.00010 0.00011 0.00009 0.00013 0.00007 0.00004 0.00008 0.00010 0.00014 0.00011 0.00015 0.00009 0.00014 -0.00009 -0.00011 0.00006 0.00005 -0.00005 -0.00006 -0.00003 -0.00005 0.00004 0.00003 0.00002 0.00002 0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00008 0.00000 -0.00008 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00000 0.00008 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00007 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00005 -0.00005 -0.00004 0.00002 0.00006 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 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0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00010 -0.00001 -0.00002 0.00003 0.00006 -0.00006 0.00005 -0.00014 0.00002 0.00008 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00010 -0.00008 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00006 -0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00007 -0.00005 0.00001 -0.00003 -0.00003 -0.00007 -0.00017 0.00003 0.00007 -0.00020 -0.00038 -0.00029 0.00042 0.00024 0.00032 0.00018 0.00007 -0.00046 -0.00056 0.00043 0.00044 0.00014 0.00015 -0.00113 -0.00105 -0.00108 -0.00083 -0.00076 -0.00079 0.00001 -0.00001 -0.00001 0.00015 0.00013 0.00013 0.00011 0.00009 0.00010 -0.00059 -0.00069 -0.00066 -0.00075 -0.00066 -0.00075 -0.00001 -0.00008 -0.00005 0.00004 -0.00004 0.00000 0.00000 -0.00007 -0.00004 0.00031 0.00036 0.00036 0.00040 0.00038 0.00043 0.00007 0.00004 0.00017 0.00014 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00010 0.00003 -0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00011 0.00002 0.00012 2.62951 1.88126 2.36958 2.41470 2.65729 1.88193 2.36138 2.76939 2.63004 1.93304 2.62730 2.76206 1.92442 2.94950 2.87831 2.09451 2.90537 2.08575 2.08382 2.86319 2.09209 2.09375 2.82368 2.69118 2.68238 2.64968 2.07294 2.65202 2.06982 2.70368 2.70062 2.07376 2.06764 2.08297 2.09484 2.09484 1.91467 1.90178 2.09783 2.03563 2.13170 2.16320 2.05522 2.06476 1.97803 1.87892 1.90299 1.94798 1.85629 1.89814 1.96772 1.89664 1.86508 1.93026 1.92599 1.87469 1.96139 1.93074 1.95810 1.88454 1.87633 1.84741 2.13906 1.94960 2.19442 2.09562 2.13778 2.04978 2.17388 2.05135 2.05794 2.12552 1.93370 2.22396 2.11358 2.11596 2.05350 2.12473 2.05044 2.10801 2.09246 2.12675 2.06396 2.10779 2.09109 2.08429 2.09834 2.08663 2.09822 1.90623 1.95191 1.95163 1.88331 1.88386 1.88445 0.01056 3.13796 0.00722 -3.13611 1.34882 -2.77134 -0.71496 -1.99128 0.17174 2.22813 -0.03381 3.10847 -2.96569 0.17659 3.13890 0.00127 -0.00554 3.14001 -3.14148 -1.05808 1.05778 0.00297 2.08638 -2.08095 1.04120 -3.09570 -1.07769 -1.08363 1.06265 3.08066 3.13185 -1.00505 1.01296 3.03484 -0.12149 -1.06720 2.05965 0.97532 -2.18101 -3.08808 -0.98027 1.07829 1.06770 -3.10768 -1.04911 -1.00414 1.10367 -3.12095 -3.12093 0.01881 1.02807 -2.11538 -0.95795 2.18178 -3.03818 0.09655 0.10271 -3.04575 3.14073 0.01779 0.00602 -3.11692 3.14024 -0.00259 -0.00775 3.13261 0.00054 -3.13604 3.12412 -0.01246 0.00287 -3.13958 -3.13745 0.00329 3.13992 -0.00667 -0.00549 3.13110 3.14150 0.00077 0.00381 -3.13693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002396 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.876569e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 15 15 16 16 17 17 18 19 20 20 20 11 32 11 12 14 33 14 8 12 26 17 20 31 9 11 21 10 22 23 14 24 25 13 15 16 18 27 19 28 18 19 29 30 34 35 36 1.3915 0.9955 1.2539 1.2778 1.4061 0.9959 1.2496 1.4655 1.3918 1.0229 1.3903 1.4616 1.0184 1.5607 1.5231 1.1084 1.5375 1.1037 1.1027 1.5151 1.1071 1.108 1.4942 1.4241 1.4195 1.4021 1.0969 1.4034 1.0953 1.4307 1.4291 1.0974 1.0941 1.1023 1.1085 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 14 8 8 12 17 17 20 6 6 6 9 9 11 8 8 8 10 10 22 9 9 9 14 14 24 1 1 2 3 3 6 12 12 15 4 4 5 13 13 18 13 13 19 7 7 18 15 15 17 16 16 17 7 7 7 34 34 35 1 4 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 32 33 12 26 26 20 31 31 9 11 21 11 21 21 10 22 23 22 23 23 14 24 25 24 25 25 2 8 8 6 13 13 15 16 16 5 10 10 18 27 27 19 28 28 18 19 19 17 29 29 17 30 30 34 35 36 35 36 36 109.7019 108.9649 120.1958 116.6336 122.1317 123.9431 117.7563 118.3004 113.3294 107.6575 109.0309 111.619 106.356 108.751 112.7417 108.6719 106.861 110.5955 110.3502 107.4106 112.3806 110.6235 112.1877 107.9788 107.5055 105.8489 122.5566 111.7037 125.7342 120.0698 122.4871 117.4431 124.5479 117.5381 117.9128 121.7834 110.7951 127.4214 121.0989 121.2319 117.6609 121.7367 117.4825 120.7808 119.8894 121.8533 118.257 120.7666 119.8119 119.4208 120.2261 119.555 120.2189 109.2176 111.8319 111.823 107.9053 107.9388 107.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 32 32 33 33 12 12 12 26 26 26 8 8 26 26 20 20 31 31 17 17 17 31 31 31 6 6 6 11 11 11 21 21 21 6 6 9 9 21 21 8 8 8 22 22 22 23 23 23 9 9 24 24 25 25 3 3 6 6 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 7 7 19 19 7 7 18 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 14 14 8 8 8 8 8 8 12 12 12 12 17 17 17 17 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 8 5 10 9 11 21 9 11 21 3 13 3 13 18 19 18 19 34 35 36 34 35 36 10 22 23 10 22 23 10 22 23 1 2 1 2 1 2 14 24 25 14 24 25 14 24 25 4 5 4 5 4 5 15 16 15 16 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 15 29 15 29 16 30 16 0.6091 179.8013 0.4118 -179.6901 77.293 -158.7645 -40.9472 -114.116 9.8265 127.6437 -1.9476 178.0978 -169.8952 10.1502 179.8212 0.0476 -0.3254 179.901 -179.9292 -60.5629 60.6683 0.2181 119.5844 -119.1844 59.6562 -177.3697 -61.7465 -62.0962 60.8779 176.5011 179.4354 -57.5904 58.0327 173.9175 -6.9213 -61.1088 118.0524 55.9194 -124.9194 -176.9333 -56.1606 61.7845 61.1725 -178.0548 -60.1097 -57.533 63.2397 -178.8152 -178.8338 1.0572 58.8835 -121.2256 -54.9085 124.9825 -174.0788 5.5298 5.8746 -174.5168 179.9505 1.0209 0.3433 -178.5863 179.9223 -0.1469 -0.4426 179.4882 0.0313 -179.6801 178.9979 -0.7134 0.1643 -179.879 -179.7643 0.1924 179.9046 -0.3829 -0.3137 179.3988 179.9943 0.0379 0.2172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 AuxInfo=1/0/N:20,15,16,18,19,9,10,13,17,8,14,12,11,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,20.1/rA:36OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s3s6;s12;s4s5s10;s13;s13;s7;s15s17;s16s17;s7;s8;s9;s9;s10;s10;s6;s15;s16;s18;s19;s7;s1;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269400 0.000000 5.040665 4.763601 0.000000 5.707244 5.772023 6.717108 0.000000 5.271862 6.000596 5.798318 2.268914 0.000000 3.596786 2.686791 2.319300 5.339335 5.085391 0.000000 9.817371 8.079756 6.345878 9.818682 10.190749 6.386027 0.000000 2.382933 2.435421 2.871000 4.975046 4.398939 1.440916 7.822811 0.000000 2.992262 3.516258 3.532233 3.746806 2.871129 2.476910 8.512129 1.533575 0.000000 3.692846 3.731216 4.614677 2.377086 2.436481 3.095999 8.530571 2.598956 1.534072 0.000000 1.358915 1.224169 4.190137 5.351489 5.164078 2.385812 8.489050 1.514849 2.553776 3.138866 0.000000 4.733626 3.961486 1.228282 6.213161 5.711547 1.388127 5.654590 2.481129 3.320292 4.098702 3.636547 0.000000 5.970457 4.746107 2.344918 6.899917 6.719642 2.437568 4.168991 3.797813 4.579822 5.031670 4.742155 1.485599 0.000000 4.838694 5.192134 5.634644 1.358883 1.223182 4.484044 9.513262 3.944063 2.552556 1.513466 4.539513 5.292701 6.184435 0.000000 6.119046 4.443254 3.537126 7.172192 7.375251 2.820041 3.705087 4.244458 5.174953 5.378205 4.794642 2.468046 1.379439 6.645911 0.000000 7.177333 6.101401 2.801721 7.591488 7.275211 3.649389 3.705286 4.902325 5.465965 5.927189 6.007095 2.467348 1.379546 6.876287 2.415887 0.000000 8.481948 6.850366 4.961287 8.718770 8.950422 5.010470 1.410460 6.440709 7.152057 7.268541 7.169517 4.244130 2.758532 8.303056 2.415889 2.416013 0.000000 7.466775 5.660166 4.704726 8.109369 8.486901 4.195142 2.429397 5.626258 6.480451 6.541745 6.129056 3.747054 2.389052 7.723045 1.394873 2.789804 1.394861 0.000000 8.356044 7.037166 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13228 0.85943 0.95186 0.86818 1.09938 1.16445 1.21387 0.29997 0.38005 0.41981 1.13248 0.85920 0.97474 0.83710 1.20047 1.12667 1.07191 0.39244 0.38485 0.24226 1.13242 0.85927 0.96731 0.84565 1.30831 1.04472 1.06078 0.43754 0.38453 0.21041 1.13229 0.85944 0.95153 0.86835 1.21382 1.09036 1.17434 0.43756 0.28881 0.38111 1.13249 0.85920 0.97599 0.83841 1.07004 1.21652 1.11114 0.34651 0.39919 0.26263 1.15909 0.83117 0.81895 0.70924 0.95892 1.18571 0.99396 0.13999 0.47412 0.14881 1.15902 0.83133 0.80925 0.71445 0.97861 1.15082 1.00904 0.16489 0.38224 0.21392 1.17423 0.81407 0.73162 0.60280 0.80510 0.90031 0.94107 0.00005 0.07810 0.12027 1.17424 0.81420 0.72459 0.62331 0.92871 0.86267 0.89267 0.16424 0.07774 0.11548 1.17418 0.81419 0.72651 0.62766 0.92070 0.87381 0.91688 0.19342 0.11341 0.13935 1.17458 0.81388 0.80843 0.22560 0.79010 0.80722 0.86561 0.10678 0.16481 0.12833 1.17445 0.81395 0.79205 0.20564 0.90600 0.75410 0.86699 0.10963 0.17521 0.06620 1.17422 0.81386 0.75208 0.41177 0.89962 0.85642 0.91261 -0.02172 0.07514 -0.18621 1.17460 0.81398 0.81066 0.19903 0.78865 0.85457 0.81405 0.16579 0.13941 0.07456 1.17432 0.81398 0.75031 0.54743 0.91595 0.82196 0.90673 0.13731 0.21980 0.10017 1.17435 0.81393 0.75231 0.56465 0.90340 0.80207 0.92736 0.09652 0.18479 0.18831 1.17441 0.81404 0.77231 0.27227 0.83448 0.83160 0.91652 -0.04061 0.07666 -0.14272 1.17427 0.81408 0.74413 0.52622 0.90980 0.83905 0.90970 0.13146 0.20769 0.19257 1.17426 0.81407 0.74574 0.52655 0.92123 0.84567 0.89606 0.10990 0.24479 0.09578 1.17419 0.81442 0.73403 0.68729 0.87919 0.91353 0.92474 0.16376 0.17737 0.18820 0.50697 0.18342 0.51261 0.24137 0.51152 0.22152 0.51056 0.23340 0.51215 0.23512 0.49390 0.17409 0.52113 0.23350 0.51531 0.21319 0.51995 0.25403 0.52014 0.23123 0.50076 0.20350 0.47671 0.13635 0.47740 0.14074 0.51568 0.26038 0.51652 0.25193 0.51643 0.25026 -2.0267 -0.9248 -4.8629 5.3488 -80.4725 -109.8713 -125.3924 11.1522 -2.4329 0.4655 24.7729 -4.6259 -20.1470 11.1522 -2.4329 0.4655 -129.3819 -6.7560 -15.7117 62.3365 -9.8937 -96.5156 -32.1579 -2.3702 -16.4284 29.2237 -6854.9938 -1454.9162 -898.3743 284.5598 -59.4233 -96.1080 76.7261 66.0019 -22.8072 -1364.9338 -1429.7615 -459.9051 57.5265 -151.5585 6.6554 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 0 264.1494999999998 AuxInfo=1/0/N:20,15,16,18,19,9,10,13,17,8,14,12,11,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,20.1/rA:36OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s3s6;s12;s4s5s10;s13;s13;s7;s15s17;s16s17;s7;s8;s9;s9;s10;s10;s6;s15;s16;s18;s19;s7;s1;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320879 0.000000 5.067445 4.879878 0.000000 5.687514 5.704582 6.267812 0.000000 5.270743 6.009094 5.339890 2.321575 0.000000 3.657033 2.730203 2.313456 5.295194 5.107485 0.000000 10.102400 8.422308 6.487133 9.970155 10.324758 6.557307 0.000000 2.413272 2.474484 2.774087 4.984755 4.440915 1.465519 8.002997 0.000000 2.964906 3.541463 3.234623 3.774205 2.891977 2.528893 8.721241 1.560747 0.000000 3.637189 3.671220 4.240617 2.405323 2.481544 3.062075 8.739218 2.579723 1.537461 0.000000 1.391516 1.253901 4.210336 5.326072 5.179948 2.412859 8.755144 1.523145 2.551002 3.084554 0.000000 4.827374 4.082449 1.277825 5.971094 5.525275 1.391778 5.752113 2.477202 3.238977 3.913261 3.703001 0.000000 6.088080 4.894444 2.432378 6.743528 6.618264 2.467078 4.259753 3.828653 4.585332 4.953602 4.834597 1.494191 0.000000 4.785145 5.133585 5.166942 1.406146 1.249595 4.445633 9.667715 3.930395 2.536387 1.515116 4.495008 5.060423 6.051991 0.000000 6.433128 4.778400 3.739196 6.850398 7.189383 2.946456 3.725477 4.411597 5.225086 5.250710 5.068805 2.583423 1.424098 6.412511 0.000000 7.275864 6.250995 2.844768 7.766286 7.434061 3.741581 3.736568 4.965795 5.610025 6.092175 6.100126 2.491717 1.419458 7.031305 2.436289 0.000000 8.771831 7.192670 5.123331 8.826259 9.062839 5.196348 1.390309 6.631671 7.357882 7.452042 7.440515 4.361810 2.869610 8.424931 2.462795 2.455835 0.000000 7.800915 6.031583 4.892139 7.921372 8.391251 4.346952 2.441801 5.812371 6.593728 6.534462 6.426934 3.858163 2.461064 7.608671 1.402149 2.813341 1.430717 0.000000 8.517004 7.265258 4.247533 8.735020 8.607128 4.928991 2.464241 6.250118 6.908759 7.236738 7.276930 3.802159 2.465773 8.144632 2.825080 1.403382 1.429112 2.454649 0.000000 11.233415 9.687132 7.207218 11.057514 11.241336 7.650851 1.461637 9.054123 9.725881 9.845314 9.922960 6.676843 5.231160 10.695778 4.979690 4.363636 2.517677 3.813139 2.960651 0.000000 2.642673 3.190894 2.534457 5.870909 4.958265 2.106083 8.299449 1.108382 2.153774 3.499239 2.152640 2.650720 4.084027 4.686376 4.903454 5.009512 6.918501 6.267833 6.355111 9.236704 0.000000 2.646096 3.930828 4.004221 4.097593 2.880429 3.455131 9.781482 2.181088 1.103726 2.185373 2.790030 4.184123 5.596046 2.810233 6.271293 6.575598 8.408952 7.653415 7.909929 10.766317 2.447138 0.000000 3.929850 4.442297 2.635423 4.085912 2.816624 2.763406 8.410929 2.156454 1.102712 2.181495 3.473328 2.970763 4.305591 2.777721 5.169013 5.108631 7.050533 6.477282 6.432886 9.292818 2.421641 1.778352 0.000000 4.299323 3.736836 4.009461 2.637648 3.165703 2.715983 7.765067 2.808763 2.188259 1.107088 3.420854 3.449199 4.222377 2.134645 4.365534 5.383386 6.520343 5.577089 6.415151 8.899360 3.802902 3.105343 2.553038 0.000000 3.226343 3.181555 5.041216 2.599763 3.178696 3.462324 9.255136 2.877098 2.208613 1.107967 2.791810 4.568590 5.561954 2.129100 5.659640 6.815372 7.994401 6.936781 7.918296 10.449180 3.863631 2.560954 3.116879 1.767263 0.000000 3.834221 2.263979 3.239709 5.491965 5.697446 1.022927 6.337402 2.130302 3.228538 3.405041 2.453720 2.120813 2.671176 4.859264 2.627906 4.067168 5.046355 3.981047 5.059287 7.554293 2.885794 4.121593 3.644026 2.917915 3.547630 0.000000 5.831853 3.968847 4.121164 6.318665 6.896227 2.670093 4.584644 4.057457 4.896738 4.737528 4.441729 2.855325 2.202569 5.985657 1.096945 3.444845 3.439561 2.144151 3.921413 5.926067 4.731580 5.915755 5.062893 3.860169 4.962567 2.026165 0.000000 7.330045 6.638947 2.462282 7.951838 7.296967 4.019890 4.636549 5.010092 5.545265 6.234258 6.289487 2.639478 2.156267 7.073640 3.419001 1.095299 3.454635 3.908350 2.177709 5.029178 4.856028 6.416176 4.890587 5.668462 7.048523 4.569152 4.341785 0.000000 8.258165 6.292509 5.863705 8.238216 8.972291 5.007202 2.674278 6.449835 7.238157 7.006450 6.867531 4.747939 3.451921 8.085554 2.167997 3.910697 2.189446 1.097383 3.450769 4.135660 7.006418 8.293562 7.236787 6.012480 7.278916 4.455125 2.457068 5.005648 0.000000 9.419935 8.281938 4.876446 9.582797 9.319297 5.877332 2.723727 7.128415 7.731383 8.132130 8.226812 4.655377 3.449045 8.957161 3.919133 2.163662 2.193969 3.453318 1.094145 2.632639 7.131265 8.698624 7.154342 7.341702 8.873586 6.088060 5.015527 2.503627 4.365587 0.000000 10.381228 8.541711 7.154830 10.162378 10.727294 6.929156 1.018359 8.393512 9.135714 9.024182 9.006482 6.293137 4.808907 9.976459 3.995835 4.525459 2.070931 2.599771 3.366235 2.141212 8.782169 10.206830 8.923371 8.013073 9.445307 6.568880 4.670212 5.498990 2.390852 3.732834 0.000000 0.995519 2.404896 5.968925 6.168696 5.996070 4.372491 10.641684 3.283252 3.864094 4.303478 1.965045 5.619647 6.781356 5.428137 6.971774 8.021907 9.350081 8.296231 9.205180 11.827510 3.563018 3.540195 4.875332 4.931954 3.676229 4.354735 6.269165 8.151514 8.650485 10.142279 10.846070 0.000000 6.484442 6.666424 6.944468 0.995872 2.391010 6.181335 10.678351 5.826035 4.498662 3.271647 6.226220 6.760675 7.532445 1.969568 7.696495 8.466019 9.561410 8.726937 9.421221 11.708281 6.640948 4.704943 4.680938 3.546967 3.519624 6.438856 7.223120 8.588745 9.058902 10.214181 10.891185 6.973535 0.000000 12.157005 10.506734 8.274535 11.869726 12.181201 8.596194 2.100470 10.022916 10.705294 10.746881 10.823783 7.689430 6.220289 11.591276 5.817163 5.434898 3.402732 4.539267 4.036535 1.102261 10.246904 11.759210 10.307257 9.766509 11.308514 8.422501 6.683236 6.128554 4.630944 3.729350 2.311756 12.710324 12.516251 0.000000 11.399832 9.986397 7.098054 10.819543 10.918075 7.761170 2.137832 9.122120 9.634462 9.740295 10.115821 6.695327 5.315912 10.457269 5.241758 4.320152 2.871599 4.209445 2.978175 1.108529 9.300584 10.673474 9.100123 8.799988 10.433317 7.776091 6.228662 4.850737 4.653694 2.453403 2.885800 12.058042 11.396955 1.787497 0.000000 11.235682 9.781907 7.125012 11.539615 11.551405 7.732662 2.137729 9.088201 9.859947 10.142646 9.968908 6.695149 5.315764 11.058204 5.242966 4.321863 2.872129 4.211364 2.980030 1.108538 9.144415 10.855703 9.409039 9.263953 10.754842 7.692209 6.235413 4.854324 4.658663 2.456841 2.883763 11.839205 12.214606 1.787884 1.793338 0.000000 0.5246027 0.1349919 0.1232942 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= 219 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9585 LenP2D= 30352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.43D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 220 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -988.930447759832 -988.769547347467 0.160900412365 -989.221099522881 -0.451552175414 -989.204374750284 0.016724772597 -989.343386183717 -0.139011433433 -989.409821806828 -0.066435623111 -989.410816042155 -0.000994235327 -989.411301247737 -0.000485205582 -989.411354767906 -0.000053520169 -989.411358710303 -0.000003942397 -989.411305669471 0.000053040832 -989.411305588634 0.000000080837 -989.411306040013 -0.000000451379 -989.411306132680 -0.000000092667 -989.411306174033 -0.000000041353 -989.411306175229 -0.000000001197 -989.411306175253 -0.000000000024 -989.411306175313 -0.000000000060 -989.411306175320 -0.000000000007 -989.411306175 19 9.861301311745e+02 -5.308147395301e+03 1.836006233569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.97345591e-01 -3.63826710e-01 -1.91320163e+00 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 8 8 8 8 8 7 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 0.021060288 -0.000611036 0.017283952 -0.018758283 0.010228701 -0.038639949 0.024506786 0.005164399 0.061152959 -0.005207552 -0.005689133 -0.030319431 0.017273532 -0.013729628 0.038425608 -0.005880023 -0.005433444 -0.000043069 0.022599730 0.012178678 -0.005115646 -0.001788750 0.002369349 0.001322642 0.014468346 -0.010521899 0.008204281 -0.004154210 0.005711788 0.000806697 0.000818696 -0.011103820 0.020808675 -0.017070735 -0.006260811 -0.042065533 0.043214610 0.009949232 0.005174072 -0.014259393 0.027277875 -0.005578729 -0.020792479 0.002824256 -0.026064966 -0.019550728 -0.011448945 0.008317493 -0.041008563 -0.010766453 -0.015598341 0.010760696 0.011962253 -0.014429924 0.003966201 -0.008975457 0.022486932 -0.010489042 -0.003906459 -0.000925205 0.001352408 -0.000075218 0.007750997 0.004122396 0.002234434 0.002656706 -0.003534017 0.000790738 0.004081979 -0.005497702 -0.001143373 -0.006734268 0.000824729 0.001034854 -0.009238442 -0.003055490 0.001445504 -0.004415220 0.005854711 0.004271646 -0.001188456 0.005590615 0.001466934 0.004451360 -0.003644088 0.001738933 -0.005831529 -0.005803148 -0.002754776 -0.000034163 -0.000204165 0.001453971 -0.003085798 0.003375343 0.007404370 -0.008392545 0.006474503 -0.009209007 0.003428886 -0.004747198 -0.000596062 -0.003010678 0.001663380 -0.008477511 0.004908956 -0.002481407 0.001195116 0.009449699 0.061152959 0.014528072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -989.434241820754 -989.434259227964 -0.000017407210 -989.434259187862 0.000000040102 -989.434259269244 -0.000000081382 -989.434259289209 -0.000000019965 -989.434259291503 -0.000000002294 -989.434259291510 -0.000000000008 -989.434259291553 -0.000000000042 -989.434259291544 0.000000000009 -989.434259292 9 9.848321933754e+02 -5.273376027159e+03 1.819498637901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V -18.830556 -18.809514 -18.788138 -18.767733 -18.721172 -14.027038 -14.021583 -10.056344 -10.038930 -9.993426 -9.965616 -9.957369 -9.940101 -9.919805 -9.915085 -9.907955 -9.907138 -9.906662 -9.903368 -9.902278 -1.038538 -1.015845 -0.958417 -0.936137 -0.935412 -0.866737 -0.844239 -0.772070 -0.738608 -0.697879 -0.684058 -0.676620 -0.635052 -0.611468 -0.586992 -0.555671 -0.551506 -0.542233 -0.514956 -0.492888 -0.485880 -0.461938 -0.449074 -0.444036 -0.440479 -0.424989 -0.422815 -0.407730 -0.403927 -0.403459 -0.399880 -0.386262 -0.377351 -0.373168 -0.364700 -0.361457 -0.356624 -0.349612 -0.344496 -0.332542 -0.328365 -0.322963 -0.316341 -0.312272 -0.299310 -0.295159 -0.276036 -0.261505 -0.254768 -0.233882 -0.229857 -0.213458 -0.196214 -0.176860 -0.070921 -0.057432 -0.049643 -0.038275 0.020140 0.027560 0.038854 0.045678 0.058949 0.083488 0.093259 0.097795 0.105340 0.114706 0.118740 0.126812 0.128801 0.137654 0.144251 0.155179 0.156975 0.165594 0.167049 0.167457 0.173404 0.179763 0.182494 0.194715 0.204140 0.211128 0.215150 0.223755 0.227892 0.231277 0.237899 0.245228 0.261640 0.269179 0.278469 0.278798 0.291214 0.299711 0.304541 0.307025 0.312102 0.318589 0.325224 0.335288 0.343063 0.349577 0.355510 0.363595 0.376244 0.381213 0.383375 0.391086 0.395211 0.397611 0.407136 0.410507 0.411655 0.419207 0.426508 0.433410 0.441081 0.448126 0.461332 0.474598 0.483736 0.486985 0.494878 0.511391 0.514270 0.530655 0.544209 0.556602 0.582387 0.588985 0.592165 0.614171 0.620691 0.623018 0.634676 0.637178 0.645249 0.662357 0.672052 0.697468 0.703866 0.719295 0.725991 0.744419 0.764287 0.775797 0.792434 0.800173 0.813224 0.825041 0.834491 0.842817 0.868634 0.873070 0.882796 0.904582 0.909499 0.918847 0.937634 0.949273 0.966851 0.977561 0.994840 1.022534 1.040866 1.045438 1.049014 1.060126 1.079503 1.083673 1.091584 1.117675 1.131157 1.136307 1.166800 1.202462 1.231883 1.241586 1.278654 1.316578 1.362441 1.413110 1.466927 1.489840 1.518874 1.566631 1.615883 1.681490 1.702659 1.736835 22.286110 22.357937 22.422480 22.514957 22.531321 22.567400 22.575939 22.593577 22.621296 22.662904 22.681914 22.726862 22.788397 31.515013 31.527171 41.446838 41.455643 41.510749 41.528051 41.584220 29.115858 29.116147 29.117092 29.117167 29.117732 22.046813 22.044860 15.956569 15.957987 15.957151 15.957804 15.957362 15.958412 15.955586 15.954897 15.954765 15.953516 15.957010 15.954343 15.954543 2.507909 2.510609 2.825980 2.845580 2.422389 1.850689 2.116068 1.543980 1.541383 1.626476 1.603696 1.665189 1.572662 1.723192 1.731139 1.673829 1.598308 1.578487 1.596438 1.274483 1.540873 1.340821 1.432517 1.689533 1.774737 1.757428 1.722009 2.120181 1.016468 1.570532 1.466928 1.489180 1.227085 1.492118 1.769936 1.413922 1.622477 1.810599 1.807298 1.688877 1.792107 1.654648 1.474573 1.312870 1.474648 2.361893 2.407232 1.391213 2.366136 2.421057 1.170078 1.976526 2.381929 1.563564 2.312965 1.825729 2.257719 1.373382 1.577539 1.909965 1.566297 1.242300 1.513192 1.250975 1.247722 1.261748 1.223980 1.263430 1.787274 2.010509 1.941624 1.527585 1.459800 2.222464 1.808529 1.355827 1.242649 1.092995 1.525702 1.569060 1.683760 1.607871 1.549550 1.447527 1.295802 1.489435 1.213747 1.605317 1.587300 2.307407 1.590712 1.610648 1.747147 1.448617 1.461358 1.657065 1.602379 1.532881 1.933213 1.726251 1.936720 1.428329 1.892247 1.788950 1.522303 1.696036 1.987980 1.927733 1.687891 2.276774 1.836000 1.716716 2.003833 1.636695 1.633957 1.816480 1.819109 2.420828 2.139542 2.601062 2.547080 2.510811 2.635485 2.249854 2.698397 2.096959 2.062817 2.144914 2.451654 2.526247 2.258232 2.636885 2.101393 2.529300 2.184604 3.139726 2.636891 2.525926 2.305991 2.030716 2.628563 2.530910 2.389738 2.470050 2.267931 2.673686 2.758382 2.491622 2.686170 2.700542 2.646009 2.825418 2.920136 2.659548 2.849072 2.836381 2.872660 2.933911 2.848471 2.788858 2.863920 2.876221 2.778063 2.870202 2.811732 2.855804 2.504107 3.036243 2.701375 2.975038 2.769928 2.741452 2.803315 2.543417 2.792148 2.846900 2.884351 2.784390 2.810468 2.662338 3.060250 2.808387 2.813371 2.902257 3.041353 3.805661 3.837364 4.803153 4.894343 5.128424 5.178208 5.146048 57.411575 57.406917 57.401987 57.410413 57.391780 57.406151 57.406829 57.399681 57.394195 57.377669 57.392297 57.398690 57.382488 80.070594 80.073388 105.853220 105.854303 105.842516 105.842056 105.843684 9.848321933754D+02 PT4588.300S 2017-06-23T20:38:04.000+02:00 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 32 33 34 35 36 O O O O O N 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 -0.389294 -0.222120 -0.250943 -0.397594 -0.212124 -0.419977 -0.413564 -0.167628 -0.377852 -0.500111 0.114650 0.135771 0.312208 0.164694 -0.387956 -0.407692 0.491045 -0.448971 -0.374063 -0.656729 0.309611 0.246018 0.266967 0.256037 0.252732 0.332009 0.245374 0.271499 0.226027 0.248629 0.295745 0.386940 0.381864 0.223938 0.231553 0.233304 0.00000 -14.02704 -14.02158 -10.05634 -10.03893 -9.99343 -9.96562 -9.95737 -9.94010 -9.91980 -9.91508 -9.90796 -9.90714 -9.90666 -9.90337 -9.90228 -1.03854 -1.01584 -0.95842 -0.93614 -0.93541 -0.86674 -0.84424 -0.77207 -0.73861 -0.69788 -0.68406 -0.67662 -0.63505 -0.61147 -0.58699 -0.55567 -0.55151 -0.54223 -0.51496 -0.49289 -0.48588 -0.46194 -0.44907 -0.44404 -0.44048 -0.42499 -0.42281 -0.40773 -0.40393 -0.40346 -0.39988 -0.38626 -0.37735 -0.37317 -0.36470 -0.36146 -0.35662 -0.34961 -0.34450 -0.33254 -0.32836 -0.32296 -0.31634 -0.31227 -0.29931 -0.29516 -0.27604 -0.26150 -0.25477 -0.23388 -0.22986 -0.21346 -0.19621 -0.17686 -0.07092 -0.05743 -0.04964 -0.03827 0.02014 0.02756 0.03885 0.04568 0.05895 0.08349 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AuxInfo=1/0/N:20,15,16,18,19,9,10,13,17,8,14,12,11,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,20.1/rA:36OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s3s6;s12;s4s5s10;s13;s13;s7;s15s17;s16s17;s7;s8;s9;s9;s10;s10;s6;s15;s16;s18;s19;s7;s1;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000097636 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:20,15,16,18,19,9,10,13,17,8,14,12,11,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,20.1/rA:36OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s3s6;s12;s4s5s10;s13;s13;s7;s15s17;s16s17;s7;s8;s9;s9;s10;s10;s6;s15;s16;s18;s19;s7;s1;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7550.inp" -scrdir="/scratch/" chk=000097636-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 000097636 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 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| 0.000118 0.000026 0.101231 0.025782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.029588e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.6109694447 232 544 232 74 74 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 36 36 36 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 0 264.1494999999998 AuxInfo=1/0/N:20,15,16,18,19,9,10,13,17,8,14,12,11,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,20.1/rA:36OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s3s6;s12;s4s5s10;s13;s13;s7;s15s17;s16s17;s7;s8;s9;s9;s10;s10;s6;s15;s16;s18;s19;s7;s1;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320879 0.000000 5.067445 4.879877 0.000000 5.687514 5.704581 6.267812 0.000000 5.270743 6.009093 5.339890 2.321575 0.000000 3.657033 2.730203 2.313456 5.295194 5.107485 0.000000 10.102401 8.422308 6.487134 9.970155 10.324758 6.557307 0.000000 2.413272 2.474483 2.774087 4.984754 4.440914 1.465520 8.002998 0.000000 2.964906 3.541463 3.234623 3.774204 2.891976 2.528894 8.721241 1.560747 0.000000 3.637189 3.671220 4.240617 2.405322 2.481544 3.062075 8.739219 2.579723 1.537462 0.000000 1.391515 1.253901 4.210336 5.326072 5.179947 2.412860 8.755145 1.523145 2.551002 3.084553 0.000000 4.827374 4.082449 1.277824 5.971094 5.525275 1.391777 5.752114 2.477202 3.238978 3.913261 3.703001 0.000000 6.088079 4.894443 2.432378 6.743527 6.618264 2.467077 4.259754 3.828653 4.585331 4.953601 4.834597 1.494191 0.000000 4.785144 5.133584 5.166942 1.406146 1.249596 4.445632 9.667715 3.930394 2.536387 1.515116 4.495007 5.060423 6.051990 0.000000 6.433128 4.778399 3.739195 6.850397 7.189383 2.946455 3.725478 4.411597 5.225085 5.250709 5.068804 2.583423 1.424098 6.412510 0.000000 7.275864 6.250994 2.844768 7.766286 7.434061 3.741581 3.736569 4.965794 5.610025 6.092175 6.100126 2.491717 1.419458 7.031305 2.436289 0.000000 8.771831 7.192669 5.123331 8.826258 9.062839 5.196348 1.390309 6.631671 7.357882 7.452041 7.440515 4.361810 2.869610 8.424930 2.462796 2.455835 0.000000 7.800915 6.031583 4.892139 7.921372 8.391250 4.346952 2.441801 5.812372 6.593729 6.534462 6.426934 3.858164 2.461065 7.608671 1.402150 2.813341 1.430716 0.000000 8.517004 7.265257 4.247533 8.735020 8.607127 4.928991 2.464241 6.250118 6.908759 7.236737 7.276930 3.802159 2.465773 8.144632 2.825081 1.403382 1.429113 2.454649 0.000000 11.233414 9.687131 7.207217 11.057514 11.241336 7.650850 1.461637 9.054123 9.725881 9.845313 9.922960 6.676843 5.231160 10.695778 4.979690 4.363636 2.517677 3.813139 2.960651 0.000000 2.642673 3.190894 2.534456 5.870909 4.958265 2.106084 8.299449 1.108382 2.153774 3.499240 2.152640 2.650720 4.084026 4.686376 4.903454 5.009512 6.918501 6.267834 6.355111 9.236704 0.000000 2.646097 3.930828 4.004221 4.097593 2.880429 3.455132 9.781482 2.181088 1.103726 2.185373 2.790030 4.184123 5.596046 2.810233 6.271293 6.575598 8.408952 7.653415 7.909929 10.766317 2.447138 0.000000 3.929849 4.442296 2.635422 4.085912 2.816624 2.763405 8.410929 2.156453 1.102712 2.181496 3.473328 2.970762 4.305591 2.777721 5.169013 5.108630 7.050532 6.477282 6.432886 9.292817 2.421640 1.778352 0.000000 4.299324 3.736836 4.009460 2.637648 3.165702 2.715983 7.765067 2.808763 2.188260 1.107088 3.420855 3.449199 4.222377 2.134645 4.365534 5.383385 6.520342 5.577089 6.415151 8.899360 3.802902 3.105344 2.553038 0.000000 3.226342 3.181555 5.041216 2.599763 3.178696 3.462324 9.255137 2.877098 2.208612 1.107967 2.791809 4.568590 5.561954 2.129099 5.659639 6.815372 7.994402 6.936782 7.918296 10.449180 3.863631 2.560954 3.116879 1.767264 0.000000 3.834220 2.263978 3.239708 5.491965 5.697445 1.022927 6.337403 2.130302 3.228538 3.405041 2.453720 2.120813 2.671176 4.859263 2.627906 4.067168 5.046356 3.981048 5.059287 7.554293 2.885793 4.121593 3.644025 2.917915 3.547630 0.000000 5.831853 3.968847 4.121163 6.318664 6.896226 2.670093 4.584645 4.057457 4.896738 4.737528 4.441729 2.855325 2.202569 5.985656 1.096945 3.444844 3.439561 2.144151 3.921414 5.926066 4.731580 5.915755 5.062893 3.860169 4.962567 2.026166 0.000000 7.330045 6.638946 2.462283 7.951838 7.296967 4.019889 4.636549 5.010092 5.545266 6.234258 6.289487 2.639478 2.156267 7.073641 3.419001 1.095298 3.454635 3.908350 2.177708 5.029177 4.856028 6.416177 4.890588 5.668462 7.048524 4.569152 4.341784 0.000000 8.258165 6.292509 5.863705 8.238216 8.972291 5.007202 2.674278 6.449836 7.238157 7.006450 6.867532 4.747940 3.451922 8.085554 2.167997 3.910697 2.189445 1.097382 3.450770 4.135659 7.006418 8.293563 7.236787 6.012480 7.278917 4.455125 2.457068 5.005647 0.000000 9.419935 8.281938 4.876446 9.582796 9.319297 5.877331 2.723727 7.128415 7.731383 8.132129 8.226812 4.655377 3.449045 8.957160 3.919133 2.163662 2.193970 3.453318 1.094144 2.632639 7.131265 8.698624 7.154342 7.341702 8.873586 6.088060 5.015526 2.503627 4.365587 0.000000 10.381228 8.541711 7.154830 10.162378 10.727294 6.929156 1.018360 8.393512 9.135714 9.024182 9.006483 6.293138 4.808908 9.976459 3.995836 4.525460 2.070932 2.599771 3.366236 2.141212 8.782170 10.206831 8.923372 8.013073 9.445308 6.568881 4.670213 5.498990 2.390852 3.732834 0.000000 0.995519 2.404896 5.968925 6.168696 5.996070 4.372491 10.641684 3.283251 3.864094 4.303478 1.965045 5.619647 6.781356 5.428136 6.971773 8.021906 9.350080 8.296231 9.205180 11.827509 3.563018 3.540195 4.875331 4.931954 3.676228 4.354734 6.269165 8.151514 8.650485 10.142279 10.846070 0.000000 6.484442 6.666423 6.944468 0.995872 2.391010 6.181335 10.678352 5.826035 4.498662 3.271646 6.226219 6.760675 7.532444 1.969567 7.696495 8.466019 9.561410 8.726937 9.421221 11.708281 6.640948 4.704943 4.680938 3.546966 3.519624 6.438856 7.223120 8.588745 9.058903 10.214181 10.891185 6.973535 0.000000 12.157005 10.506733 8.274535 11.869725 12.181201 8.596193 2.100469 10.022916 10.705294 10.746881 10.823783 7.689430 6.220289 11.591276 5.817163 5.434898 3.402732 4.539266 4.036535 1.102262 10.246904 11.759210 10.307256 9.766509 11.308515 8.422501 6.683236 6.128553 4.630943 3.729350 2.311755 12.710323 12.516251 0.000000 11.399832 9.986397 7.098054 10.819543 10.918075 7.761170 2.137831 9.122120 9.634462 9.740295 10.115821 6.695328 5.315913 10.457269 5.241758 4.320152 2.871600 4.209445 2.978175 1.108529 9.300584 10.673475 9.100123 8.799988 10.433317 7.776091 6.228662 4.850737 4.653694 2.453403 2.885800 12.058042 11.396955 1.787497 0.000000 11.235682 9.781906 7.125012 11.539615 11.551404 7.732662 2.137728 9.088201 9.859947 10.142645 9.968908 6.695149 5.315764 11.058203 5.242966 4.321863 2.872129 4.211363 2.980030 1.108537 9.144414 10.855703 9.409038 9.263953 10.754842 7.692209 6.235413 4.854324 4.658663 2.456842 2.883762 11.839204 12.214606 1.787884 1.793338 0.000000 C13H16N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:20,15,16,18,19,9,10,13,17,8,14,12,11,7,6,4,5,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,17.1,18.1,20.1/rA:36OO1O1OO1NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s1s2s8;s3s6;s12;s4s5s10;s13;s13;s7;s15s17;s16s17;s7;s8;s9;s9;s10;s10;s6;s15;s16;s18;s19;s7;s1;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5246027 0.1349919 0.1232942 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= 11628 NPrTT= 59808 LenC2= 9585 LenP2D= 30352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.43D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 219 219 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -988.962955936822 -988.266315065105 0.696640871717 -988.875063929405 -0.608748864300 -986.385822126214 2.489241803191 -989.307336668801 -2.921514542587 -989.344707228485 -0.037370559684 -989.428008779257 -0.083301550771 -989.432181317857 -0.004172538601 -989.434070995813 -0.001889677956 -989.434190407635 -0.000119411822 -989.434218324056 -0.000027916421 -989.434222260993 -0.000003936937 -989.434246167955 -0.000023906962 -989.434245175657 0.000000992298 -989.434246581877 -0.000001406220 -989.434246604573 -0.000000022696 -989.434246639343 -0.000000034770 -989.434246643663 -0.000000004320 -989.434246643837 -0.000000000175 -989.434246643894 -0.000000000057 -989.434246643861 0.000000000033 -989.434246644 21 9.848322299934e+02 -5.273376139518e+03 1.819498693436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605211. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 5.56D+02 1.86D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.57D+02 2.72D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 5.00D-01 9.35D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.48D-04 1.73D-03. 79 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.18D-08 1.41D-05. 11 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.38D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 8.48D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.331 22.113 121.764 -17.292 7.804 161.597 433.495 45.025 180.038 -66.880 30.384 376.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2530.600S 2017-06-23T20:48:47.000+02:00 -18.83056 -18.80951 -18.78815 -18.76773 -18.72117 -14.02704 -14.02158 -10.05635 -10.03893 -9.99342 -9.96562 -9.95737 -9.94010 -9.91980 -9.91508 -9.90795 -9.90714 -9.90666 -9.90336 -9.90227 -1.03854 -1.01584 -0.95842 -0.93614 -0.93541 -0.86674 -0.84424 -0.77207 -0.73861 -0.69788 -0.68406 -0.67662 -0.63505 -0.61147 -0.58699 -0.55567 -0.55150 -0.54223 -0.51496 -0.49289 -0.48588 -0.46194 -0.44907 -0.44404 -0.44048 -0.42499 -0.42282 -0.40773 -0.40393 -0.40346 -0.39988 -0.38626 -0.37735 -0.37317 -0.36470 -0.36146 -0.35662 -0.34961 -0.34450 -0.33254 -0.32836 -0.32296 -0.31634 -0.31227 -0.29931 -0.29516 -0.27603 -0.26150 -0.25477 -0.23388 -0.22986 -0.21346 -0.19621 -0.17686 -0.07093 -0.05743 -0.04964 -0.03828 0.02013 0.02756 0.03886 0.04568 0.05895 0.08349 0.09327 0.09780 0.10534 0.11471 0.11874 0.12681 0.12880 0.13766 0.14425 0.15518 0.15698 0.16559 0.16705 0.16746 0.17340 0.17977 0.18250 0.19472 0.20414 0.21113 0.21516 0.22374 0.22790 0.23128 0.23790 0.24523 0.26164 0.26918 0.27849 0.27882 0.29121 0.29972 0.30454 0.30705 0.31211 0.31858 0.32522 0.33528 0.34305 0.34957 0.35550 0.36359 0.37625 0.38121 0.38337 0.39109 0.39521 0.39759 0.40716 0.41053 0.41167 0.41922 0.42652 0.43341 0.44109 0.44813 0.46133 0.47461 0.48375 0.48699 0.49489 0.51140 0.51426 0.53066 0.54422 0.55660 0.58238 0.58898 0.59216 0.61417 0.62068 0.62302 0.63467 0.63718 0.64524 0.66235 0.67205 0.69746 0.70387 0.71931 0.72599 0.74443 0.76429 0.77581 0.79244 0.80018 0.81324 0.82504 0.83450 0.84283 0.86864 0.87307 0.88280 0.90458 0.90950 0.91885 0.93765 0.94927 0.96685 0.97756 0.99485 1.02254 1.04087 1.04546 1.04901 1.06013 1.07950 1.08369 1.09158 1.11767 1.13115 1.13628 1.16679 1.20246 1.23189 1.24160 1.27866 1.31659 1.36242 1.41311 1.46695 1.48984 1.51888 1.56664 1.61588 1.68148 1.70265 1.73683 22.28611 22.35794 22.42248 22.51496 22.53132 22.56740 22.57594 22.59358 22.62130 22.66291 22.68192 22.72686 22.78840 31.51502 31.52717 41.44683 41.45565 41.51074 41.52805 41.58422 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 36 O O O O O N 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 -0.399452 -0.242612 -0.296654 -0.419339 -0.225783 -0.460073 -0.411815 -0.133315 -0.391897 -0.484653 0.111777 0.157789 0.286230 0.179988 -0.327084 -0.367667 0.468773 -0.436298 -0.371244 -0.635043 0.309837 0.248347 0.285243 0.271304 0.255340 0.339148 0.204293 0.271786 0.215973 0.238731 0.299602 0.388165 0.377183 0.223018 0.235313 0.235088 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 17 18 19 20 O O O O O N N C C C C C C C C C C C C C -0.011287 -0.242612 -0.296654 -0.042156 -0.225783 -0.120926 -0.112213 0.176523 0.141693 0.041992 0.111777 0.157789 0.286230 0.179988 -0.122791 -0.095881 0.468773 -0.220325 -0.132513 0.058376 0.00000 1.44295447e+00 -2.13100346e-01 -1.77673194e+00 2.65330669e+02 2.21133161e+01 1.21763738e+02 -1.72922793e+01 7.80357213e+00 1.61597048e+02 -3.9259 -3.3334 -0.0007 0.0002 0.0005 5.2575 12.6558 18.6156 21.1132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3497 18.5953 21.0835 40.5810 53.2011 62.3149 76.2117 88.0178 92.5306 130.4436 141.2629 171.5485 179.3524 197.9829 207.8936 246.2784 291.8076 311.7289 325.0519 379.1082 382.1336 412.2128 424.8880 454.0110 495.9472 503.0496 515.1428 534.0774 558.8751 582.3660 588.8149 610.2560 634.0183 634.6908 636.6923 683.2440 724.4710 755.4567 768.2772 781.6754 805.0089 814.0679 839.9644 874.8876 898.5091 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