Gaussian 09 GINC-KIMIK2033 CBGUSER 000124385 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.17539999999985 0 1 AuxInfo=1/0/N:15,14,20,18,19,16,17,12,9,13,8,10,7,11,6,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s7;s5;s1s3s9;s2s5s8;s6s8;s4;s3;s5;s13;s13;s16;s17;s18s19;s9;s9;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24836.inp" -scrdir="/scratch/" chk=000124385.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 000124385 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 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 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 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 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 9 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 11 7 10 14 6 7 13 9 11 15 12 8 11 12 10 21 22 23 16 17 24 25 26 27 28 29 18 30 19 31 20 32 20 33 34 1.2341 1.2302 1.3973 1.3991 1.4628 1.3394 1.3719 1.3985 1.4504 1.3956 1.4558 1.3319 1.3863 1.4548 1.4172 1.5125 1.0959 1.0958 1.0811 1.3871 1.387 1.0898 1.0894 1.0967 1.0939 1.0931 1.0937 1.3948 1.0869 1.3949 1.0871 1.3949 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 10 6 6 7 9 9 11 4 3 3 4 7 7 11 5 5 5 10 10 21 1 1 3 2 2 5 6 6 8 4 4 16 3 3 3 24 24 25 5 5 5 27 27 28 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 14 14 7 13 13 11 15 15 12 4 8 8 11 12 12 10 21 22 21 22 22 3 9 9 5 8 8 8 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 120.3958 120.9184 118.6749 114.5462 115.561 129.4769 121.943 117.0461 120.4384 103.0093 121.4261 133.3119 105.1767 129.0063 104.0642 126.6605 109.6507 110.3496 109.9113 110.4095 109.2411 107.2411 124.1572 119.1703 116.5512 123.5052 119.9801 116.491 113.1504 118.6197 128.2226 119.4378 119.4399 121.1222 110.294 111.3495 109.3931 116.624 104.4688 104.1061 108.6836 111.2842 108.9563 109.0563 109.8122 109.0351 119.434 121.2634 119.3025 119.4438 121.3917 119.1487 120.0068 120.0037 119.9895 119.9984 120.0056 119.9952 119.9948 119.9971 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 10 10 14 14 7 7 14 14 7 7 7 10 10 10 7 13 6 6 13 13 6 6 7 7 11 11 11 15 15 15 9 9 15 15 9 9 9 11 11 11 4 4 3 3 4 4 7 7 12 12 7 7 11 11 5 5 21 21 22 22 4 4 17 17 4 4 16 16 13 13 30 30 13 13 31 31 16 16 32 32 17 17 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 10 10 10 10 14 14 14 14 14 14 6 6 7 7 7 7 13 13 13 13 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 12 12 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 4 8 1 9 1 9 24 25 26 24 25 26 12 12 3 8 3 8 16 17 16 17 10 21 22 10 21 22 2 8 2 8 27 28 29 27 28 29 8 23 11 12 11 12 2 5 2 5 6 23 6 23 1 3 1 3 1 3 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -164.938 18.961 16.2744 -159.8266 -164.4031 19.6456 14.4114 -161.5399 56.8143 -74.2982 171.1817 -121.9937 106.8937 -7.6263 2.3168 175.6284 -179.4408 -2.3793 8.3828 -174.5558 -82.1027 97.9528 90.0083 -89.9361 80.0199 -41.8089 -159.88 -108.627 129.5443 11.4731 162.5287 -19.2502 -8.5366 169.6845 -64.9699 174.9226 54.6643 106.5206 -13.5869 -133.8452 -1.3517 177.7421 3.6069 177.8808 -172.9464 1.3276 154.1587 -24.1289 -18.9118 162.8006 0.0031 -178.9843 174.4569 -4.5306 106.3211 -77.5155 -131.8861 44.2773 -14.1869 161.9765 -179.941 -0.0633 0.0025 179.8802 179.9471 -1.5154 0.0036 178.5411 -0.0156 179.972 -179.8958 0.0919 0.0035 179.6818 -178.567 1.1112 0.0227 -179.9314 -179.9649 0.081 -0.0166 179.9374 -179.6949 0.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9929 LenP2D= 32694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.48D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00224 0.00520 0.00810 0.01051 0.01161 0.01454 0.01625 0.01814 0.01953 0.02082 0.02125 0.02152 0.02156 0.02158 0.02174 0.02192 0.02202 0.02223 0.02269 0.02635 0.03142 0.04070 0.04533 0.04890 0.06504 0.06781 0.07372 0.07406 0.07515 0.07754 0.09735 0.11066 0.14825 0.15653 0.15779 0.15866 0.15916 0.15980 0.15998 0.16002 0.16022 0.16163 0.16188 0.16817 0.17428 0.19506 0.20532 0.21947 0.22048 0.23108 0.23706 0.24232 0.24443 0.24810 0.24995 0.26220 0.27452 0.29357 0.29953 0.31251 0.33678 0.34096 0.34125 0.34191 0.34324 0.34398 0.34453 0.34776 0.35158 0.35161 0.35250 0.35272 0.35281 0.35423 0.35832 0.35958 0.37161 0.37345 0.37937 0.40876 0.42415 0.42575 0.43154 0.44561 0.46137 0.46229 0.46457 0.46989 0.47348 0.48088 0.50339 0.54326 0.58450 0.86825 0.88839 RFO step: Lambda=-3.22186928D-09. 1 2 0.00032323 0.00000013 0.00000016 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D83 D84 2.38651 2.40511 2.66667 2.66539 2.81153 2.66988 2.64004 2.71414 2.79343 2.64713 2.78422 2.56227 2.67506 2.79769 2.70099 2.90365 2.09122 2.07947 2.05583 2.67548 2.67427 2.08088 2.08293 2.08187 2.09126 2.08049 2.08868 2.66772 2.06877 2.66501 2.06570 2.67172 2.06975 2.67405 2.06960 2.06937 2.11140 2.10306 2.05297 1.94271 2.05910 2.27843 2.12388 2.06510 2.09188 1.82199 2.16682 2.24924 1.86135 2.24935 1.83353 2.19727 1.94844 1.92427 1.89648 1.93260 1.86382 1.89621 2.12213 2.14995 2.01026 2.13641 2.13336 2.01341 1.96445 2.10244 2.21626 2.10474 2.07168 2.10557 1.90691 1.95222 1.87852 1.90709 1.92604 1.89301 1.93847 1.88147 1.92868 1.89710 1.90205 1.91573 2.08415 2.09939 2.09934 2.08323 2.07888 2.12094 2.10145 2.08457 2.09705 2.10335 2.08457 2.09527 2.08828 2.09711 2.09775 -2.57925 0.69344 0.75658 -2.25392 -3.05992 0.03911 -0.10716 2.99187 0.40252 -1.71131 2.49418 -2.55118 1.61818 -0.45952 -0.02574 3.04208 -2.99775 0.03742 0.22960 -3.01841 -2.45927 0.63029 0.59184 -2.60178 1.35528 -0.80058 -2.87692 -1.85966 2.26766 0.19132 2.95484 -0.18520 -0.11230 3.03084 -1.09748 3.10919 1.01567 1.97215 -0.10437 -2.19789 0.00392 3.13712 -0.06490 2.99579 -3.09334 -0.03266 2.60159 -0.54155 -0.44351 2.69653 0.01825 -3.11429 3.08209 -0.05044 1.84746 -1.25081 -2.28459 0.90033 -0.22310 2.96181 3.11668 0.00123 0.02813 -3.08732 -3.11100 0.01356 -0.02146 3.10310 -0.01444 -3.13983 3.10101 -0.02438 0.00106 -3.14121 -3.12308 0.01783 -0.00562 -3.13695 3.11966 -0.01167 0.01239 -3.13947 -3.12852 0.00280 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 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 0.00000 0.00001 -0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00000 0.00002 0.00012 0.00015 0.00003 -0.00003 -0.00006 -0.00013 0.00015 0.00015 0.00017 0.00017 0.00013 0.00013 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00004 2.38651 2.40511 2.66665 2.66541 2.81152 2.66985 2.64006 2.71414 2.79343 2.64713 2.78422 2.56226 2.67506 2.79768 2.70100 2.90363 2.09122 2.07947 2.05582 2.67548 2.67427 2.08088 2.08293 2.08186 2.09125 2.08050 2.08868 2.66772 2.06877 2.66501 2.06570 2.67172 2.06975 2.67405 2.06960 2.06937 2.11146 2.10311 2.05292 1.94273 2.05906 2.27845 2.12387 2.06511 2.09188 1.82198 2.16686 2.24923 1.86133 2.24935 1.83354 2.19725 1.94850 1.92428 1.89647 1.93256 1.86382 1.89620 2.12214 2.14996 2.01026 2.13640 2.13336 2.01343 1.96445 2.10245 2.21625 2.10475 2.07166 2.10558 1.90691 1.95220 1.87856 1.90713 1.92597 1.89302 1.93846 1.88148 1.92870 1.89711 1.90204 1.91571 2.08414 2.09941 2.09934 2.08324 2.07888 2.12094 2.10146 2.08456 2.09705 2.10334 2.08458 2.09527 2.08828 2.09711 2.09774 -2.57921 0.69338 0.75635 -2.25425 -3.06004 0.03898 -0.10702 2.99201 0.40176 -1.71211 2.49335 -2.55221 1.61711 -0.46062 -0.02576 3.04208 -2.99778 0.03746 0.22955 -3.01839 -2.45926 0.63028 0.59187 -2.60177 1.35533 -0.80053 -2.87685 -1.85967 2.26766 0.19135 2.95475 -0.18532 -0.11234 3.03077 -1.09691 3.10974 1.01623 1.97267 -0.10387 -2.19737 0.00391 3.13716 -0.06475 2.99582 -3.09328 -0.03270 2.60158 -0.54153 -0.44339 2.69668 0.01828 -3.11432 3.08203 -0.05057 1.84761 -1.25066 -2.28442 0.90050 -0.22297 2.96195 3.11666 0.00118 0.02813 -3.08734 -3.11098 0.01356 -0.02147 3.10307 -0.01445 -3.13986 3.10103 -0.02438 0.00106 -3.14121 -3.12305 0.01785 -0.00562 -3.13698 3.11968 -0.01168 0.01239 -3.13944 -3.12852 0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001842 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.765300e-09 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 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 9 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 11 7 10 14 6 7 13 9 11 15 12 8 11 12 10 21 22 23 16 17 24 25 26 27 28 29 18 30 19 31 20 32 20 33 34 1.2629 1.2727 1.4111 1.4105 1.4878 1.4128 1.3971 1.4363 1.4782 1.4008 1.4733 1.3559 1.4156 1.4805 1.4293 1.5365 1.1066 1.1004 1.0879 1.4158 1.4152 1.1012 1.1022 1.1017 1.1066 1.101 1.1053 1.4117 1.0947 1.4103 1.0931 1.4138 1.0953 1.415 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 7 7 10 6 6 7 9 9 11 4 3 3 4 7 7 11 5 5 5 10 10 21 1 1 3 2 2 5 6 6 8 4 4 16 3 3 3 24 24 25 5 5 5 27 27 28 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 14 14 7 13 13 11 15 15 12 4 8 8 11 12 12 10 21 22 21 22 22 3 9 9 5 8 8 8 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 120.9743 120.4967 117.6267 111.309 117.9775 130.5446 121.6891 118.3216 119.8561 104.3923 124.1496 128.8717 106.6478 128.878 105.0538 125.8941 111.6376 110.2525 108.6603 110.73 106.7888 108.6448 121.5892 123.1833 115.1796 122.4073 122.2326 115.36 112.5546 120.4608 126.9825 120.5928 118.6987 120.6405 109.2578 111.8541 107.6312 109.2683 110.3539 108.4615 111.0659 107.8005 110.5051 108.6957 108.9795 109.7633 119.4131 120.2863 120.2836 119.3604 119.1112 121.5209 120.4043 119.4369 120.1523 120.5129 119.4372 120.0499 119.6498 120.1554 120.1921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 10 10 14 14 7 7 14 14 7 7 7 10 10 10 7 13 6 6 13 13 6 6 7 7 11 11 11 15 15 15 9 9 15 15 9 9 9 11 11 11 4 4 3 3 4 4 7 7 12 12 7 7 11 11 5 5 21 21 22 22 4 4 17 17 4 4 16 16 13 13 30 30 13 13 31 31 16 16 32 32 17 17 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 10 10 10 10 14 14 14 14 14 14 6 6 7 7 7 7 13 13 13 13 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 12 12 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 4 8 1 9 1 9 24 25 26 24 25 26 12 12 3 8 3 8 16 17 16 17 10 21 22 10 21 22 2 8 2 8 27 28 29 27 28 29 8 23 11 12 11 12 2 5 2 5 6 23 6 23 1 3 1 3 1 3 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -147.7799 39.731 43.3491 -129.14 -175.3204 2.2409 -6.14 171.4213 23.0629 -98.0507 142.9061 -146.1716 92.7148 -26.3284 -1.4747 174.2986 -171.7584 2.1441 13.1553 -172.9422 -140.906 36.113 33.9097 -149.0713 77.6521 -45.8699 -164.8352 -106.5507 129.9273 10.9621 169.2997 -10.6114 -6.4343 173.6546 -62.8808 178.1432 58.1937 112.9959 -5.9801 -125.9296 0.2244 179.7436 -3.7182 171.6459 -177.2352 -1.871 149.06 -31.0287 -25.4113 154.5 1.0454 -178.4356 176.5909 -2.8902 105.8517 -71.6662 -130.8971 51.585 -12.7827 169.6995 178.5724 0.0702 1.6115 -176.8907 -178.2473 0.777 -1.2297 177.7946 -0.8273 -179.899 177.6749 -1.3968 0.0607 -179.9782 -178.9393 1.0218 -0.3219 -179.7337 178.7432 -0.6687 0.7099 -179.8785 -179.251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.17539999999985 AuxInfo=1/0/N:15,14,20,18,19,16,17,12,9,13,8,10,7,11,6,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s7;s5;s1s3s9;s2s5s8;s6s8;s4;s3;s5;s13;s13;s16;s17;s18s19;s9;s9;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328046 0.000000 2.327996 4.424288 0.000000 4.736174 4.455971 2.415210 0.000000 3.259356 2.314459 3.096318 4.294271 0.000000 5.840643 4.216082 3.587436 1.339384 4.699502 0.000000 3.563830 3.608054 1.397261 1.371865 2.994380 2.280926 0.000000 4.270100 2.327738 2.555720 2.190814 2.423929 2.294948 1.386313 0.000000 2.372818 3.612903 2.477325 4.121979 1.450397 4.817238 2.819985 2.844490 0.000000 1.234107 4.362098 1.399141 3.675639 2.422139 4.697127 2.426571 3.084061 1.512503 0.000000 4.221511 1.230208 3.263115 3.617089 1.395632 3.687795 2.564558 1.454772 2.488648 3.181651 0.000000 5.587007 2.938910 3.598455 2.090715 3.756700 1.331907 2.210281 1.417244 4.182409 4.392889 2.566512 0.000000 5.229983 5.846139 2.996262 1.398541 5.488614 2.316532 2.505496 3.565980 5.071148 4.357555 4.964691 3.401521 0.000000 2.820894 5.770184 1.462808 2.885876 4.509684 4.212089 2.488484 3.818103 3.805833 2.462023 4.662149 4.602074 2.782211 0.000000 3.873669 2.826663 4.357467 5.711144 1.455849 6.066761 4.405400 3.771816 2.478594 3.429257 2.475072 5.027895 6.904411 5.678010 0.000000 5.762035 6.688663 3.715989 2.405578 6.157212 3.095814 3.361245 4.375630 5.502869 4.919995 5.749377 4.173112 1.387097 3.469921 7.599570 0.000000 5.660951 6.582758 3.600185 2.405546 6.283191 3.223181 3.360745 4.444985 5.950269 4.985727 5.767834 4.301322 1.387030 2.935452 7.616537 2.415933 0.000000 6.625386 8.051003 4.768285 3.679056 7.440174 4.352920 4.634338 5.730483 6.691375 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-20.3917 9.3289 -0.4364 -6.6605 0.4250 -61.4991 -38.2659 -1.1542 -31.3152 65.3493 -17.4955 -19.8728 1.7260 -8.8130 -0.5274 -4834.9812 -1663.1639 -418.9648 77.1275 -26.5609 -77.9221 -2.1344 5.4127 -3.8848 -1318.3197 -879.7442 -334.2312 7.3686 -32.5105 5.4335 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 0 256.17539999999985 AuxInfo=1/0/N:15,14,20,18,19,16,17,12,9,13,8,10,7,11,6,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s7;s5;s1s3s9;s2s5s8;s6s8;s4;s3;s5;s13;s13;s16;s17;s18s19;s9;s9;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427936 0.000000 2.334614 4.401849 0.000000 4.778012 4.616976 2.481215 0.000000 3.389257 2.343729 3.099273 4.350883 0.000000 5.924247 4.333997 3.666479 1.412840 4.720425 0.000000 3.611894 3.701049 1.411142 1.397051 3.039853 2.320005 0.000000 4.345715 2.412798 2.549997 2.255829 2.435265 2.316904 1.415583 0.000000 2.465762 3.683635 2.488877 4.071694 1.478219 4.770730 2.796747 2.822768 0.000000 1.262887 4.435759 1.410462 3.701193 2.494225 4.752415 2.455488 3.127355 1.536545 0.000000 4.312200 1.272732 3.231698 3.706334 1.400801 3.733920 2.612757 1.480471 2.514536 3.234908 0.000000 5.674978 3.038335 3.640680 2.187895 3.755786 1.355897 2.257827 1.429302 4.143792 4.447556 2.591509 0.000000 5.269188 6.042715 3.134458 1.436264 5.574747 2.441900 2.573569 3.668182 5.033426 4.396889 5.088158 3.538791 0.000000 2.775452 5.503375 1.487799 3.086999 4.395997 4.372469 2.517103 3.737937 3.857614 2.479742 4.464266 4.622068 3.247385 0.000000 4.021340 2.826757 4.360288 5.800882 1.473345 6.116441 4.472927 3.805820 2.534242 3.507970 2.487544 5.049625 7.023010 5.504478 0.000000 4.872826 6.803197 3.194594 2.477328 5.854641 3.654137 3.139862 4.411892 4.975002 4.207010 5.693411 4.583301 1.415805 3.231656 7.262420 0.000000 6.565557 6.903741 4.395128 2.453083 6.778409 2.883749 3.751421 4.653980 6.378576 5.728592 6.110497 4.181295 1.415164 4.250161 8.215800 2.459565 0.000000 5.912521 8.200652 4.471509 3.761184 7.237749 4.809204 4.529695 5.805603 6.289795 5.430901 7.101374 5.874566 2.441417 4.204137 8.624497 1.411697 2.830566 0.000000 7.364167 8.282478 5.390907 3.743366 7.998388 4.253368 4.969896 5.988920 7.442535 6.673261 7.436795 5.565518 2.438969 5.027987 9.436320 2.828326 1.410261 2.445530 0.000000 7.086532 8.860038 5.427311 4.258402 8.203598 5.056264 5.290390 6.478789 7.411551 6.553116 7.870907 6.290773 2.822622 5.011117 9.623058 2.451933 2.453088 1.413812 1.415046 0.000000 3.237626 3.923643 2.729702 3.677990 2.131259 4.275926 2.652040 2.674318 1.106625 2.188455 2.742347 3.751242 4.596537 4.185824 3.323175 4.518985 5.944361 5.832948 6.987307 6.948170 0.000000 2.556414 4.423341 3.377835 5.122269 2.106404 5.844354 3.870994 3.897931 1.100408 2.132753 3.389939 5.201545 5.989967 4.609952 2.551737 5.759287 7.366945 6.993929 8.359534 8.204667 1.792802 0.000000 6.601150 2.987660 4.672037 3.227987 4.261177 2.125452 3.317889 2.257704 4.874549 5.371753 2.970601 1.087896 4.508430 5.662498 5.382617 5.598107 4.978068 6.849008 6.351846 7.176824 4.472958 5.873242 0.000000 3.763808 5.435975 2.122914 2.884001 4.799351 4.002990 2.612137 3.706391 4.535623 3.328016 4.557300 4.347982 3.063222 1.101153 5.931756 3.458604 3.774232 4.380526 4.635845 4.896689 4.810335 5.404411 5.334298 0.000000 3.184426 6.444788 2.156241 3.367740 5.213175 4.753241 3.115722 4.478378 4.431876 3.040191 5.341020 5.232804 3.064033 1.102240 6.363588 2.648619 4.033573 3.366724 4.534918 4.256355 4.598540 5.099102 6.309433 1.796808 0.000000 2.374296 5.752452 2.102416 4.109071 4.490491 5.333121 3.325199 4.359183 4.013032 2.537782 4.772517 5.407631 4.348919 1.101678 5.355727 4.247361 5.322423 5.133397 6.051736 5.971234 4.588490 4.585995 6.399761 1.808347 1.788209 0.000000 4.574562 3.483259 5.070514 6.421787 2.137180 6.689382 5.141500 4.446950 2.855163 4.094286 3.181147 5.607648 7.619910 6.313726 1.106647 7.763563 8.860544 9.112688 10.057316 10.176175 3.449761 2.558044 5.868247 6.823835 7.079156 6.205165 0.000000 4.893985 2.328177 4.948327 6.125078 2.091552 6.244208 4.870870 3.976715 3.438745 4.321816 2.515550 5.059427 7.439304 6.022269 1.100950 7.859596 8.520365 9.246218 9.810420 10.139552 4.130558 3.619430 5.211488 6.273358 6.970318 5.888892 1.793832 0.000000 3.562239 3.671700 4.402445 6.219598 2.129146 6.724045 4.833659 4.429019 2.812102 3.396203 3.250600 5.770944 7.333450 5.340745 1.105280 7.460362 8.548805 8.764608 9.703077 9.804252 3.808130 2.628548 6.218669 5.850853 6.194742 4.978145 1.800534 1.804622 0.000000 4.053893 6.476234 2.704504 2.714515 5.206947 3.965897 2.904940 4.170710 4.148392 3.424116 5.277918 4.621542 2.183191 3.033901 6.561840 1.094748 3.450554 2.179460 3.922518 3.444236 3.696689 4.825255 5.658200 3.576109 2.502758 3.927302 6.982571 7.266595 6.723424 0.000000 7.098051 6.639258 4.818348 2.654274 6.888078 2.593433 3.964070 4.590466 6.717289 6.180672 6.024197 3.869966 2.168596 4.740618 8.293304 3.441228 1.093123 3.923314 2.189903 3.452137 6.310411 7.765478 4.501775 4.078120 4.739327 5.775898 8.979261 8.458733 8.695595 4.341277 0.000000 6.010841 8.892936 4.956448 4.644294 7.690069 5.754451 5.224482 6.528943 6.586748 5.701726 7.730035 6.733745 3.432385 4.677227 9.017094 2.170779 3.925752 1.095265 3.440184 2.180388 6.143997 7.148099 7.726376 5.046229 3.711900 5.473613 9.435521 9.733847 9.085944 2.502163 5.018371 0.000000 8.388723 9.028195 6.377840 4.620011 8.930706 4.918026 5.893823 6.818518 8.458336 7.696533 8.273117 6.252301 3.430141 5.946872 10.362874 3.923476 2.169426 3.439275 1.095184 2.180334 8.005593 9.401430 6.933584 5.433324 5.491285 6.940862 11.011426 10.671351 10.647258 5.017536 2.520158 4.347623 0.000000 7.950681 9.953784 6.430921 5.353432 9.254256 6.120779 6.369112 7.571625 8.408635 7.509309 8.957195 7.373027 3.917685 5.919558 10.662207 3.443600 3.444412 2.180257 2.181762 1.095066 7.943967 9.154564 8.240065 5.823763 5.077702 6.813681 11.202516 11.203235 10.809037 4.348438 4.359342 2.514091 2.514175 0.000000 0.7036658 0.2317334 0.1863994 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9868 LenP2D= 32383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.748094292376 -909.006935768624 0.741158523752 -909.726943643775 -0.720007875151 -910.081622995082 -0.354679351307 -910.110789643435 -0.029166648353 -910.134663493556 -0.023873850122 -910.136767854113 -0.002104360557 -910.136988538844 -0.000220684731 -910.137071401067 -0.000082862222 -910.137091718647 -0.000020317580 -910.137094359390 -0.000002640743 -910.137172840658 -0.000078481267 -910.137173215528 -0.000000374870 -910.137173122771 0.000000092757 -910.137173489534 -0.000000366763 -910.137173518474 -0.000000028940 -910.137173519169 -0.000000000695 -910.137173519404 -0.000000000235 -910.137173519431 -0.000000000027 -910.137173519455 -0.000000000024 -910.137173519 20 9.074059735854e+02 -5.234512381919e+03 1.860617931920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54404860e+00 1.31761036e+00 -6.51124877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 7 7 6 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 -0.002786979 0.041689002 0.016915323 0.040729097 -0.041830648 0.019919866 0.005738987 -0.000008506 -0.001471284 -0.016408651 0.031714566 -0.001914320 0.006062596 -0.010906825 0.005596141 -0.000794507 -0.038441372 0.000362805 -0.013552027 0.018277931 0.002218558 0.007890858 -0.000379085 -0.006375286 -0.005455332 -0.009320674 -0.003662537 0.003170140 -0.013527175 -0.020368598 -0.020524779 0.028669167 -0.013087934 0.023987274 -0.030403052 -0.002325652 -0.010721877 0.006364469 0.001738403 0.010291798 0.023046178 0.008671067 0.001951903 0.000671441 -0.000668189 -0.001862557 -0.000669037 -0.016280809 -0.010025848 -0.005157679 0.015500655 -0.005591602 0.001737103 -0.010063487 -0.004452182 0.001033825 0.010246444 -0.012298922 0.005443300 -0.001109137 -0.003994091 -0.004335495 -0.006307169 0.000591899 0.004190255 0.002725095 0.006285449 -0.002586836 -0.000491869 -0.009464620 -0.004282431 0.000653788 -0.009349281 -0.006566324 0.001092227 0.010702741 0.003696117 -0.000738099 0.009728576 0.001351824 -0.004879668 -0.001015228 -0.005395845 0.001690687 0.002851767 0.007117429 0.002625752 0.005049045 -0.002708297 -0.002797789 0.004728534 -0.002404357 0.003031065 -0.002580935 0.000620089 -0.005619887 -0.002842535 0.001082512 0.005436039 -0.006038712 0.002218430 -0.000262196 0.041830648 0.012519131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -910.175298280152 -910.175306494730 -0.000008214578 -910.175306045137 0.000000449593 -910.175306546122 -0.000000500985 -910.175306550625 -0.000000004503 -910.175306553062 -0.000000002437 -910.175306553325 -0.000000000263 -910.175306553292 0.000000000033 -910.175306553302 -0.000000000010 -910.175306553 9 9.059014130118e+02 -5.175651605717e+03 1.832110045915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 -18.762606 -18.732090 -14.101040 -14.075988 -14.045722 -14.039430 -10.024894 -10.007363 -10.006195 -9.974253 -9.962910 -9.944499 -9.938970 -9.931756 -9.930517 -9.929268 -9.928891 -9.926930 -9.925952 -9.925716 -0.989907 -0.975121 -0.946462 -0.894291 -0.863843 -0.819644 -0.773721 -0.743434 -0.706535 -0.698419 -0.690977 -0.659722 -0.646860 -0.608495 -0.586922 -0.576507 -0.551598 -0.531317 -0.519380 -0.493137 -0.475356 -0.466671 -0.459413 -0.446470 -0.436140 -0.426004 -0.417120 -0.410764 -0.405994 -0.400844 -0.395058 -0.389612 -0.381882 -0.371666 -0.363949 -0.357243 -0.351583 -0.349596 -0.339066 -0.335376 -0.331629 -0.325179 -0.282221 -0.274146 -0.258620 -0.247000 -0.240303 -0.225305 -0.218497 -0.208837 -0.201803 -0.084490 -0.059145 -0.055183 -0.047856 -0.026669 0.039749 0.058069 0.068051 0.069561 0.074729 0.081491 0.091257 0.099829 0.109591 0.113213 0.116555 0.120534 0.125536 0.129708 0.132197 0.143862 0.146028 0.148841 0.154169 0.157209 0.165094 0.168216 0.176507 0.186737 0.191202 0.202392 0.211587 0.224439 0.225373 0.238769 0.242166 0.246457 0.257923 0.264304 0.265765 0.271246 0.276152 0.283868 0.294519 0.297050 0.308446 0.313961 0.315484 0.324977 0.328961 0.338016 0.345209 0.346260 0.351502 0.360516 0.363217 0.369391 0.375512 0.381422 0.384338 0.388342 0.400009 0.404952 0.412888 0.413848 0.421695 0.437601 0.442769 0.456965 0.467261 0.471389 0.476407 0.495640 0.503403 0.505217 0.514594 0.521917 0.539254 0.555073 0.575816 0.591383 0.596807 0.608349 0.615185 0.630993 0.640715 0.648617 0.660903 0.670906 0.691246 0.702606 0.724481 0.734356 0.770202 0.786019 0.804577 0.810270 0.835110 0.844053 0.853247 0.871014 0.888488 0.898218 0.901243 0.908927 0.922308 0.922632 0.942146 0.965286 0.973242 0.999573 1.006269 1.011568 1.035112 1.047702 1.058781 1.080778 1.096624 1.111397 1.127614 1.141464 1.144950 1.156128 1.169194 1.189625 1.213414 1.222015 1.248468 1.306060 1.313623 1.433538 1.438074 1.469283 1.486507 1.541699 1.639928 1.715815 22.272801 22.335634 22.429426 22.516122 22.534924 22.539538 22.546461 22.573398 22.592593 22.598417 22.613164 22.654615 22.708149 22.751198 31.467148 31.475838 31.495190 31.530263 41.524918 41.571705 29.117379 29.117694 22.044564 22.045383 22.046731 22.048157 15.957023 15.956576 15.955380 15.956013 15.956359 15.957015 15.953124 15.954444 15.951925 15.957367 15.955864 15.955752 15.954456 15.956213 1.944940 2.363727 2.404853 2.159277 2.104618 1.669494 1.758322 1.852865 1.582493 1.626326 1.743686 1.583731 1.633096 1.768770 1.586379 1.580240 1.677351 1.429745 1.615155 1.408450 1.192590 1.489311 1.391084 1.396417 1.406123 1.491787 1.315372 1.282190 1.317981 1.453238 1.251554 1.460626 1.366986 1.455817 1.738938 1.304021 1.886830 1.221772 1.428977 1.437823 1.713119 1.395967 1.719916 1.354329 1.850229 1.249901 2.226183 1.539219 1.843845 2.210021 2.267609 1.816496 1.439617 1.939328 1.976044 1.975216 1.945152 1.959350 1.603291 1.564803 1.659322 1.559265 1.491373 1.368683 1.386212 1.865695 1.282034 1.492967 1.337707 1.300976 1.294286 1.316384 1.208694 1.203511 1.531627 1.725925 1.395684 1.743290 1.918534 1.328937 1.164483 1.314794 1.337648 1.746025 1.299482 1.597266 1.689111 1.419298 1.493725 1.674475 1.677103 1.592472 2.053472 1.608334 1.825955 1.805046 1.732244 1.761356 1.731672 1.863994 1.591588 1.735675 2.251646 1.878560 1.680126 1.587507 1.810585 2.421534 1.840992 1.842475 1.936752 2.011964 1.959573 2.047866 1.800493 2.301982 1.879791 2.118468 1.759151 1.966731 2.428261 2.330739 2.273854 2.265610 2.582961 1.783988 2.609490 2.923440 2.216200 2.612874 2.375809 1.882805 2.148185 3.291956 1.958130 2.055920 2.339620 2.111413 2.079413 2.224763 2.849957 2.446570 2.446526 2.497871 2.412610 2.447462 2.638182 2.561793 2.568520 2.812686 2.630256 2.746651 2.807377 2.888131 2.797236 2.783904 2.847230 2.861361 2.891624 2.898473 2.809520 2.835535 2.877802 2.770281 2.942849 2.758721 2.831193 2.711977 2.676623 2.663823 2.671529 2.722569 2.771229 2.807993 2.924803 2.826370 2.870858 2.724038 2.712209 2.901516 2.750588 3.821139 3.754108 3.705673 3.348866 4.338123 5.134372 5.213978 57.408249 57.410098 57.407873 57.405563 57.397785 57.396341 57.397122 57.403369 57.391655 57.398749 57.393094 57.396488 57.395160 57.381864 80.083609 80.062725 80.069181 80.069439 105.845824 105.843120 9.059014130118D+02 PT13049.500S 2017-08-28T12:52:59.000+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 O O N N N N C 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 -0.209387 -0.252240 -0.136275 -0.334764 -0.134577 -0.005429 0.286647 0.029006 -0.559209 0.183626 0.202889 -0.452712 0.510155 -0.683431 -0.641100 -0.380684 -0.395907 -0.214699 -0.214271 -0.242775 0.265738 0.268435 0.286902 0.261188 0.265805 0.285943 0.228039 0.275572 0.243452 0.261287 0.278162 0.240706 0.242007 0.241899 0.00000 -14.03943 -10.02489 -10.00736 -10.00619 -9.97425 -9.96291 -9.94450 -9.93897 -9.93176 -9.93052 -9.92927 -9.92889 -9.92693 -9.92595 -9.92572 -0.98991 -0.97512 -0.94646 -0.89429 -0.86384 -0.81964 -0.77372 -0.74343 -0.70653 -0.69842 -0.69098 -0.65972 -0.64686 -0.60849 -0.58692 -0.57651 -0.55160 -0.53132 -0.51938 -0.49314 -0.47536 -0.46667 -0.45941 -0.44647 -0.43614 -0.42600 -0.41712 -0.41076 -0.40599 -0.40084 -0.39506 -0.38961 -0.38188 -0.37167 -0.36395 -0.35724 -0.35158 -0.34960 -0.33907 -0.33538 -0.33163 -0.32518 -0.28222 -0.27415 -0.25862 -0.24700 -0.24030 -0.22530 -0.21850 -0.20884 -0.20180 -0.08449 -0.05914 -0.05518 -0.04786 -0.02667 0.03975 0.05807 0.06805 0.06956 0.07473 0.08149 0.09126 0.09983 0.10959 0.11321 0.11655 0.12053 0.12554 0.12971 0.13220 0.14386 0.14603 0.14884 0.15417 0.15721 0.16509 0.16822 0.17651 0.18674 0.19120 0.20239 0.21159 0.22444 0.22537 0.23877 0.24217 0.24646 0.25792 0.26430 0.26576 0.27125 0.27615 0.28387 0.29452 0.29705 0.30845 0.31396 0.31548 0.32498 0.32896 0.33802 0.34521 0.34626 0.35150 0.36052 0.36322 0.36939 0.37551 0.38142 0.38434 0.38834 0.40001 0.40495 0.41289 0.41385 0.42170 0.43760 0.44277 0.45697 0.46726 0.47139 0.47641 0.49564 0.50340 0.50522 0.51459 0.52192 0.53925 0.55507 0.57582 0.59138 0.59681 0.60835 0.61519 0.63099 0.64071 0.64862 0.66090 0.67091 0.69125 0.70261 0.72448 0.73436 0.77020 0.78602 0.80458 0.81027 0.83511 0.84405 0.85325 0.87101 0.88849 0.89822 0.90124 0.90893 0.92231 0.92263 0.94215 0.96529 0.97324 0.99957 1.00627 1.01157 1.03511 1.04770 1.05878 1.08078 1.09662 1.11140 1.12761 1.14146 1.14495 1.15613 1.16919 1.18963 1.21341 1.22202 1.24847 1.30606 1.31362 1.43354 1.43807 1.46928 1.48651 1.54170 1.63993 1.71581 22.27280 22.33563 22.42943 22.51612 22.53492 22.53954 22.54646 22.57340 22.59259 22.59842 22.61316 22.65461 22.70815 22.75120 31.46715 31.47584 31.49519 31.53026 41.52492 41.57171 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13254 0.85916 0.97633 0.85476 1.20680 1.04499 1.12078 0.41720 0.21620 0.40485 1.13252 0.85919 0.97174 0.86811 1.20652 1.09413 1.07368 0.36660 0.35961 0.34869 1.15917 0.83102 0.81979 0.71940 1.06260 0.94530 1.08067 0.22073 0.03031 0.29107 1.15926 0.83087 0.83066 0.76009 0.98836 0.93453 1.12905 0.14247 0.12040 0.40878 1.15922 0.83109 0.82216 0.68795 0.95481 1.05130 1.06249 0.10130 0.22358 0.24426 1.16011 0.82996 0.91400 0.82637 1.05829 0.83952 0.91124 0.12976 0.06111 0.29233 1.17427 0.81409 0.75897 0.26470 0.85998 0.84374 0.87781 -0.01013 -0.06199 0.19728 1.17423 0.81395 0.74519 0.46852 0.90282 0.89419 0.85520 -0.04676 -0.10575 0.24818 1.17426 0.81418 0.72997 0.70156 0.88817 0.91228 0.86232 0.15959 0.16801 0.12012 1.17458 0.81405 0.79269 0.24267 0.80766 0.87692 0.78582 0.10792 0.03908 0.16497 1.17449 0.81396 0.78604 0.22875 0.89984 0.80654 0.79719 0.10145 0.10733 0.10702 1.17437 0.81406 0.76676 0.55978 0.85116 0.96005 0.79172 0.11437 0.16030 0.21220 1.17436 0.81409 0.76493 0.31090 0.81024 0.88406 0.88830 -0.08417 0.01504 -0.02557 1.17425 0.81435 0.73479 0.72018 0.91335 0.89578 0.88058 0.17150 0.15717 0.16728 1.17424 0.81438 0.73323 0.70563 0.76831 0.95355 0.97038 0.08276 0.20139 0.22599 1.17435 0.81407 0.75198 0.53417 0.93695 0.84114 0.84655 0.11119 0.18977 0.16690 1.17437 0.81406 0.75457 0.55472 0.91015 0.85293 0.85435 0.05663 0.20285 0.21165 1.17441 0.81414 0.75592 0.53158 0.90747 0.83933 0.85803 -0.03571 0.19983 0.17452 1.17442 0.81414 0.75628 0.53387 0.92638 0.83028 0.84663 0.06804 0.12851 0.12804 1.17442 0.81417 0.75611 0.53833 0.93723 0.82679 0.83837 0.12947 0.12756 0.09907 0.50853 0.22197 0.50952 0.23006 0.50865 0.20316 0.51067 0.24740 0.51068 0.22443 0.50448 0.22235 0.51060 0.26084 0.50292 0.21615 0.51018 0.24874 0.51427 0.21596 0.50989 0.21074 0.51496 0.24932 0.51482 0.24973 0.51494 0.24940 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 O O N N N N C 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 -0.233605 -0.280785 -0.160055 -0.304460 -0.138154 -0.022693 0.281276 0.050234 -0.530448 0.193644 0.177388 -0.404769 0.447823 -0.629221 -0.629845 -0.367075 -0.386272 -0.219532 -0.206597 -0.241519 0.269498 0.260421 0.288186 0.241929 0.264885 0.273176 0.228570 0.280932 0.241083 0.269777 0.279379 0.235723 0.235447 0.235660 0.00000 -1.31069477e+00 7.67412928e-01 -7.07472056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3315 1.9506 -1.7982 4.2587 -105.6611 -131.2985 -113.6586 0.8102 -9.7740 3.3211 11.2116 -14.4258 3.2141 0.8102 -9.7740 3.3211 -70.1065 -59.4300 -17.9724 -29.8459 37.2920 -35.7457 -6.9566 2.3577 8.7485 29.2325 -4941.9880 -1676.5354 -522.7554 108.7950 -128.2320 -158.8704 252.0070 3.5300 197.4027 -1285.8257 -1016.5427 -342.9888 39.5451 18.4227 -1.9034 0 -910.1753066 4.305E-9 5.103E-6 8.3355844,-10.7252113,2.3896269,0.6023345,-7.2667138,2.4691324 C01 [X(C14H14N4O2)] -1.3106948 0.7674129 -0.7074721 @ 0.000004908 -0.000008211 -0.000009960 -0.000002072 0.000002739 -0.000000744 0.000003038 -0.000010762 0.000013344 0.000005242 -0.000007182 0.000012302 -0.000002948 0.000000009 0.000002505 -0.000004777 0.000004959 0.000001765 -0.000008261 0.000004868 -0.000004006 0.000003044 0.000007262 -0.000001528 0.000003163 -0.000005081 0.000003790 0.000001125 0.000014270 -0.000013799 -0.000003966 -0.000005161 0.000000854 -0.000010380 0.000001909 0.000013409 -0.000000924 -0.000000296 -0.000003541 0.000002698 0.000003287 -0.000015162 0.000002152 -0.000005357 -0.000001944 0.000002450 -0.000001390 -0.000001434 0.000003603 0.000004881 0.000005094 0.000001712 -0.000001421 -0.000001303 -0.000002758 0.000006220 0.000002649 -0.000000484 -0.000000789 0.000001842 -0.000003454 -0.000003325 -0.000002077 0.000000454 -0.000007412 -0.000002955 -0.000001538 0.000002269 0.000005635 0.000003631 0.000006099 0.000000934 0.000003038 -0.000000601 -0.000008477 0.000000912 -0.000003468 -0.000001662 -0.000001397 -0.000003852 -0.000001113 0.000001956 -0.000003205 -0.000001095 0.000001429 -0.000004493 -0.000002569 -0.000000725 -0.000000240 0.000000159 -0.000001898 0.000005519 0.000004471 0.000001167 -0.000001454 -0.000000979 -0.000000615 0.000006092 0.000003749 0.000000477 0.000003314 0.000001847 256.17539999999985 AuxInfo=1/0/N:15,14,20,18,19,16,17,12,9,13,8,10,7,11,6,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s7;s5;s1s3s9;s2s5s8;s6s8;s4;s3;s5;s13;s13;s16;s17;s18s19;s9;s9;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000124385 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:15,14,20,18,19,16,17,12,9,13,8,10,7,11,6,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s7;s5;s1s3s9;s2s5s8;s6s8;s4;s3;s5;s13;s13;s16;s17;s18s19;s9;s9;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26610.inp" -scrdir="/scratch/" chk=000124385-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 000124385 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 16 16 14 14 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 0 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 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| 0.000119 0.000037 0.038629 0.011257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.334797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.4648681209 228 536 228 71 71 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 34 34 34 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 0 256.17539999999985 AuxInfo=1/0/N:15,14,20,18,19,16,17,12,9,13,8,10,7,11,6,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s7;s5;s1s3s9;s2s5s8;s6s8;s4;s3;s5;s13;s13;s16;s17;s18s19;s9;s9;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427936 0.000000 2.334614 4.401849 0.000000 4.778012 4.616976 2.481215 0.000000 3.389257 2.343729 3.099273 4.350883 0.000000 5.924247 4.333997 3.666479 1.412840 4.720425 0.000000 3.611894 3.701048 1.411141 1.397052 3.039852 2.320005 0.000000 4.345715 2.412798 2.549996 2.255828 2.435264 2.316903 1.415582 0.000000 2.465763 3.683635 2.488878 4.071695 1.478219 4.770730 2.796747 2.822768 0.000000 1.262888 4.435758 1.410462 3.701193 2.494224 4.752414 2.455487 3.127354 1.536545 0.000000 4.312201 1.272732 3.231698 3.706335 1.400801 3.733920 2.612756 1.480471 2.514536 3.234907 0.000000 5.674978 3.038335 3.640680 2.187896 3.755786 1.355896 2.257827 1.429302 4.143792 4.447555 2.591509 0.000000 5.269188 6.042715 3.134458 1.436263 5.574747 2.441900 2.573570 3.668182 5.033427 4.396889 5.088158 3.538791 0.000000 2.775452 5.503375 1.487799 3.086999 4.395997 4.372469 2.517103 3.737936 3.857614 2.479742 4.464266 4.622068 3.247386 0.000000 4.021340 2.826756 4.360288 5.800882 1.473345 6.116441 4.472926 3.805819 2.534242 3.507970 2.487543 5.049625 7.023010 5.504478 0.000000 4.872826 6.803197 3.194594 2.477328 5.854640 3.654137 3.139863 4.411892 4.975003 4.207010 5.693411 4.583301 1.415805 3.231656 7.262419 0.000000 6.565556 6.903741 4.395127 2.453082 6.778408 2.883749 3.751421 4.653979 6.378576 5.728591 6.110496 4.181294 1.415164 4.250161 8.215799 2.459565 0.000000 5.912520 8.200652 4.471508 3.761183 7.237749 4.809205 4.529696 5.805602 6.289795 5.430900 7.101374 5.874566 2.441417 4.204137 8.624496 1.411697 2.830567 0.000000 7.364167 8.282478 5.390907 3.743366 7.998387 4.253368 4.969897 5.988920 7.442536 6.673261 7.436795 5.565517 2.438969 5.027987 9.436319 2.828327 1.410262 2.445531 0.000000 7.086531 8.860037 5.427310 4.258402 8.203597 5.056264 5.290390 6.478788 7.411551 6.553115 7.870907 6.290773 2.822621 5.011116 9.623057 2.451933 2.453088 1.413813 1.415046 0.000000 3.237627 3.923643 2.729703 3.677990 2.131258 4.275926 2.652040 2.674318 1.106625 2.188456 2.742347 3.751243 4.596537 4.185824 3.323174 4.518986 5.944361 5.832948 6.987308 6.948170 0.000000 2.556414 4.423341 3.377835 5.122270 2.106404 5.844355 3.870994 3.897931 1.100408 2.132754 3.389940 5.201545 5.989967 4.609952 2.551737 5.759287 7.366945 6.993929 8.359535 8.204667 1.792802 0.000000 6.601150 2.987660 4.672037 3.227987 4.261177 2.125452 3.317890 2.257704 4.874549 5.371753 2.970601 1.087896 4.508430 5.662498 5.382617 5.598106 4.978068 6.849008 6.351846 7.176824 4.472958 5.873242 0.000000 3.763808 5.435974 2.122913 2.884001 4.799350 4.002989 2.612136 3.706390 4.535624 3.328016 4.557299 4.347982 3.063223 1.101153 5.931755 3.458604 3.774232 4.380526 4.635844 4.896689 4.810335 5.404411 5.334298 0.000000 3.184426 6.444787 2.156240 3.367740 5.213175 4.753241 3.115722 4.478377 4.431876 3.040191 5.341019 5.232804 3.064033 1.102240 6.363587 2.648619 4.033573 3.366724 4.534918 4.256355 4.598540 5.099102 6.309433 1.796808 0.000000 2.374295 5.752451 2.102416 4.109070 4.490490 5.333121 3.325198 4.359182 4.013032 2.537782 4.772517 5.407630 4.348919 1.101678 5.355726 4.247362 5.322423 5.133396 6.051736 5.971234 4.588491 4.585994 6.399761 1.808347 1.788209 0.000000 4.574563 3.483258 5.070515 6.421788 2.137180 6.689382 5.141499 4.446950 2.855163 4.094286 3.181147 5.607648 7.619911 6.313726 1.106647 7.763563 8.860543 9.112688 10.057316 10.176175 3.449761 2.558044 5.868247 6.823835 7.079156 6.205165 0.000000 4.893986 2.328177 4.948328 6.125079 2.091553 6.244208 4.870870 3.976716 3.438745 4.321816 2.515551 5.059427 7.439305 6.022269 1.100950 7.859597 8.520366 9.246218 9.810420 10.139552 4.130559 3.619430 5.211489 6.273358 6.970318 5.888892 1.793831 0.000000 3.562239 3.671700 4.402445 6.219598 2.129147 6.724045 4.833658 4.429019 2.812102 3.396203 3.250601 5.770944 7.333450 5.340745 1.105281 7.460362 8.548804 8.764607 9.703076 9.804251 3.808130 2.628547 6.218669 5.850853 6.194741 4.978144 1.800535 1.804623 0.000000 4.053893 6.476234 2.704504 2.714516 5.206947 3.965898 2.904940 4.170709 4.148392 3.424116 5.277918 4.621543 2.183191 3.033901 6.561840 1.094748 3.450554 2.179460 3.922518 3.444236 3.696690 4.825255 5.658200 3.576110 2.502758 3.927302 6.982572 7.266595 6.723424 0.000000 7.098050 6.639257 4.818347 2.654273 6.888077 2.593432 3.964070 4.590466 6.717289 6.180672 6.024197 3.869965 2.168596 4.740617 8.293303 3.441228 1.093123 3.923314 2.189902 3.452137 6.310411 7.765478 4.501774 4.078119 4.739327 5.775898 8.979260 8.458733 8.695595 4.341277 0.000000 6.010841 8.892936 4.956449 4.644294 7.690069 5.754451 5.224483 6.528942 6.586749 5.701727 7.730035 6.733745 3.432385 4.677227 9.017094 2.170779 3.925751 1.095265 3.440184 2.180388 6.143998 7.148100 7.726376 5.046230 3.711901 5.473614 9.435521 9.733848 9.085944 2.502163 5.018371 0.000000 8.388723 9.028195 6.377840 4.620011 8.930706 4.918026 5.893823 6.818518 8.458336 7.696533 8.273117 6.252301 3.430141 5.946872 10.362873 3.923477 2.169426 3.439276 1.095184 2.180334 8.005593 9.401430 6.933584 5.433324 5.491286 6.940862 11.011426 10.671352 10.647258 5.017536 2.520158 4.347623 0.000000 7.950681 9.953783 6.430920 5.353431 9.254255 6.120780 6.369112 7.571625 8.408635 7.509308 8.957195 7.373027 3.917685 5.919557 10.662207 3.443600 3.444412 2.180257 2.181762 1.095066 7.943968 9.154564 8.240064 5.823763 5.077701 6.813681 11.202516 11.203235 10.809036 4.348438 4.359342 2.514091 2.514176 0.000000 C14H14N4O2 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 0 256.17539999999985 AuxInfo=1/0/N:15,14,20,18,19,16,17,12,9,13,8,10,7,11,6,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1/rA:34O1O1NNNN2C3C3CC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s3s4;s7;s5;s1s3s9;s2s5s8;s6s8;s4;s3;s5;s13;s13;s16;s17;s18s19;s9;s9;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7036658 0.2317334 0.1863994 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= 11026 NPrTT= 57078 LenC2= 9868 LenP2D= 32383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.777432434290 -908.810298719761 0.967133714529 -909.645270221329 -0.834971501567 -910.106471280213 -0.461201058884 -910.137702929606 -0.031231649393 -910.170743124888 -0.033040195282 -910.174734349962 -0.003991225074 -910.175131217981 -0.000396868019 -910.175261404454 -0.000130186472 -910.175291092266 -0.000029687812 -910.175294688122 -0.000003595857 -910.175308826283 -0.000014138160 -910.175307964763 0.000000861520 -910.175309351973 -0.000001387210 -910.175309374904 -0.000000022931 -910.175309418298 -0.000000043394 -910.175309423802 -0.000000005503 -910.175309423894 -0.000000000093 -910.175309423955 -0.000000000061 -910.175309423963 -0.000000000008 -910.175309424 20 9.059014124613e+02 -5.175651674376e+03 1.832110084370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.10D+02 1.32D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.87D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.36D-01 5.98D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.34D-04 1.79D-03. 84 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 9.74D-08 1.95D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.63D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.46D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.875 -2.830 194.021 -5.732 -12.546 103.540 452.091 -3.410 443.911 -8.831 -45.682 178.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2923.600S 2017-08-28T13:05:26.000+02:00 -18.76260 -18.73210 -14.10104 -14.07599 -14.04572 -14.03944 -10.02489 -10.00737 -10.00620 -9.97424 -9.96291 -9.94449 -9.93897 -9.93175 -9.93052 -9.92927 -9.92889 -9.92693 -9.92595 -9.92572 -0.98991 -0.97512 -0.94647 -0.89429 -0.86385 -0.81965 -0.77372 -0.74343 -0.70653 -0.69842 -0.69098 -0.65972 -0.64686 -0.60850 -0.58692 -0.57651 -0.55160 -0.53132 -0.51938 -0.49314 -0.47535 -0.46667 -0.45941 -0.44647 -0.43614 -0.42600 -0.41712 -0.41076 -0.40599 -0.40084 -0.39505 -0.38961 -0.38188 -0.37167 -0.36395 -0.35724 -0.35158 -0.34960 -0.33907 -0.33538 -0.33163 -0.32518 -0.28222 -0.27415 -0.25862 -0.24700 -0.24030 -0.22530 -0.21850 -0.20884 -0.20181 -0.08449 -0.05914 -0.05518 -0.04786 -0.02667 0.03974 0.05807 0.06805 0.06956 0.07473 0.08149 0.09126 0.09983 0.10959 0.11321 0.11655 0.12052 0.12553 0.12970 0.13220 0.14386 0.14604 0.14884 0.15418 0.15721 0.16509 0.16821 0.17650 0.18675 0.19123 0.20241 0.21158 0.22445 0.22538 0.23880 0.24218 0.24646 0.25793 0.26431 0.26578 0.27123 0.27615 0.28386 0.29451 0.29704 0.30845 0.31396 0.31553 0.32498 0.32897 0.33800 0.34521 0.34626 0.35149 0.36052 0.36323 0.36937 0.37552 0.38144 0.38434 0.38834 0.40001 0.40494 0.41282 0.41384 0.42167 0.43760 0.44275 0.45697 0.46729 0.47139 0.47641 0.49565 0.50341 0.50523 0.51457 0.52192 0.53921 0.55509 0.57582 0.59139 0.59681 0.60835 0.61519 0.63100 0.64071 0.64861 0.66090 0.67091 0.69125 0.70261 0.72446 0.73436 0.77020 0.78602 0.80457 0.81026 0.83506 0.84405 0.85324 0.87103 0.88848 0.89822 0.90121 0.90892 0.92231 0.92263 0.94216 0.96531 0.97323 0.99957 1.00628 1.01155 1.03511 1.04769 1.05877 1.08079 1.09665 1.11140 1.12761 1.14146 1.14494 1.15612 1.16920 1.18963 1.21342 1.22202 1.24847 1.30605 1.31363 1.43353 1.43809 1.46928 1.48651 1.54171 1.63995 1.71581 22.27280 22.33563 22.42943 22.51613 22.53493 22.53954 22.54647 22.57339 22.59259 22.59841 22.61317 22.65462 22.70815 22.75120 31.46714 31.47584 31.49519 31.53026 41.52492 41.57170 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 O O N N N N C 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 -0.233659 -0.280794 -0.160012 -0.304478 -0.138194 -0.022697 0.281242 0.050294 -0.530646 0.193829 0.177373 -0.404802 0.447978 -0.629087 -0.629740 -0.367193 -0.386255 -0.219506 -0.206634 -0.241553 0.269523 0.260437 0.288169 0.241876 0.264858 0.273174 0.228545 0.280890 0.241058 0.269807 0.279347 0.235714 0.235462 0.235676 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 N N N N C C C C C C C C C C C C C C -0.233659 -0.280794 -0.160012 -0.304478 -0.138194 -0.022697 0.281242 0.050294 -0.000687 0.193829 0.177373 -0.116633 0.447978 0.150821 0.120753 -0.097387 -0.106908 0.016208 0.028828 -0.005877 0.00000 -1.27690908e+00 1.00119379e+00 -4.17218365e-01 2.65874716e+02 -2.83041832e+00 1.94021395e+02 -5.73177197e+00 -1.25456203e+01 1.03539877e+02 -9.0487 -2.7771 0.0003 0.0005 0.0006 8.3937 42.4435 51.5812 65.4979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3879 51.5785 65.4945 81.5584 87.7750 107.4207 120.8954 148.6489 173.8414 180.4365 228.2443 254.3472 260.7822 310.8956 319.6085 347.4537 355.4440 388.1386 407.2498 410.1913 426.7495 449.5502 500.0328 524.3865 566.0783 611.3692 613.1538 633.9500 655.4852 670.4865 698.0241 729.4983 746.2612 755.9912 769.0733 847.4847 864.8631 878.5062 893.3284 923.1158 941.1239 968.8665 977.0351 988.8504 996.3009 1016.9115 1026.0409 1040.8164 1055.3518 1087.9265 1119.9797 1122.5816 1139.2084 1156.0963 1174.0891 1178.8528 1186.9764 1197.3231 1243.2898 1279.6510 1309.7676 1318.6888 1329.9432 1347.0329 1384.0214 1387.3831 1396.5133 1423.2019 1424.0790 1444.5723 1459.0082 1461.7217 1473.1043 1481.9636 1486.8873 1490.5972 1503.7318 1534.6275 1587.2382 1598.1567 1609.5521 1614.9662 2975.4695 3000.0273 3007.2900 3056.7503 3101.1535 3108.7305 3117.3405 3125.4808 3134.6402 3143.7438 3156.1607 3168.8259 3181.7723 3235.7961 4.0748 4.4870 5.5491 1.4610 3.9840 3.4570 3.6362 1.0583 3.2991 5.0275 4.2851 5.1805 6.7510 4.7116 4.5379 3.5159 5.5881 5.6783 3.5154 3.5103 7.0179 3.5260 3.4091 3.9721 6.1211 6.4113 6.0910 5.9051 5.9278 7.8856 2.0712 6.3227 5.8756 6.4896 1.6808 1.2495 1.6165 2.8930 5.2356 1.4144 3.0464 2.9974 1.3717 6.1962 1.3218 3.3518 3.6794 2.6230 2.0608 1.5767 1.3406 1.3104 1.9241 2.7555 1.0606 1.6578 1.3634 1.7234 3.4968 4.6197 3.1417 1.3919 1.9322 2.3006 6.3562 5.1216 2.4223 1.3194 1.2554 2.2286 1.2040 1.1018 1.4930 1.2832 1.8228 1.2739 1.7301 6.1749 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