Gaussian 09 GINC-KIMIK2032 CBGUSER 000257005 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1548999999998 0 1 AuxInfo=1/0/N:22,19,20,13,15,12,16,21,17,18,14,11,8,10,9,7,6,3,4,2,5,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,14.2,15.2,16.2,21.1/rA:36OOOOO1NN2NN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s6s12;s4s13;s1s15;s5s8s16;s6s9;s6s7;s7s18;s10s11s20;s9s10;s12;s13;s14;s15;s16;s2;s3;s19;s4;s8;s8;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10031.inp" -scrdir="/scratch/" chk=000257005.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257005 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 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 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 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 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 18 19 20 22 14 16 12 28 13 29 15 31 17 14 18 19 19 20 17 32 33 18 22 21 22 21 35 36 13 14 23 15 24 25 16 26 17 27 20 30 21 34 1.4577 1.4368 1.431 0.9886 1.4343 0.9888 1.4266 1.0054 1.2249 1.4594 1.406 1.4433 1.3318 1.408 1.3751 1.0098 1.0126 1.3697 1.363 1.3831 1.3686 1.3681 1.0084 1.0087 1.547 1.5529 1.1147 1.5423 1.1162 1.1246 1.5457 1.1142 1.5368 1.1165 1.438 1.0818 1.4274 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 12 13 15 14 14 18 19 17 17 32 18 21 21 21 35 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 6 6 12 4 4 4 13 13 16 1 1 1 15 15 17 5 5 8 6 6 9 6 6 7 7 7 18 10 10 11 9 9 10 1 2 3 4 6 6 6 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 28 29 31 18 19 19 20 32 33 33 22 22 35 36 36 13 14 23 14 23 23 12 15 24 15 24 24 6 12 25 12 25 25 13 16 26 16 26 26 15 17 27 17 27 27 8 16 16 9 20 20 7 30 30 18 21 21 11 20 20 10 34 34 113.9698 109.5854 109.5124 109.4731 125.2719 128.4126 106.0565 106.0908 120.3025 121.7256 117.28 113.3549 118.8575 120.7595 120.3138 118.8002 108.5308 102.5144 109.685 112.8443 109.7232 113.2125 102.9851 109.2943 108.8736 112.7601 111.6326 110.9307 101.4592 110.2263 109.8073 112.8723 110.597 111.438 104.6383 109.4263 109.4735 110.2334 111.2478 111.5812 108.9613 106.2468 110.2025 110.4846 111.4546 109.3585 122.6483 120.2692 117.038 129.7444 105.5012 124.7522 112.0468 121.2539 126.6993 110.2751 132.8699 116.855 118.5552 118.7491 122.6934 127.4274 116.7155 115.8571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 16 14 14 14 28 28 28 29 29 29 31 31 31 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 32 32 33 33 22 22 18 18 22 22 21 21 35 35 36 36 2 2 2 14 14 14 23 23 23 2 2 2 13 13 13 23 23 23 3 3 3 12 12 12 24 24 24 4 4 4 13 13 13 26 26 26 1 1 15 15 27 27 6 6 9 9 7 7 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 14 14 14 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 17 17 17 17 18 18 22 22 21 21 22 22 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 6 12 25 15 17 27 13 14 23 12 15 24 13 16 26 1 12 25 1 12 25 9 20 9 20 7 30 7 30 6 30 18 21 5 16 5 16 6 20 10 34 11 20 9 34 10 20 10 20 3 15 24 3 15 24 3 15 24 1 6 25 1 6 25 1 6 25 4 16 26 4 16 26 4 16 26 1 17 27 1 17 27 1 17 27 5 8 5 8 5 8 7 21 7 21 10 11 10 11 -179.64 -59.8162 63.3254 65.4277 -175.524 -57.1559 -65.6946 174.7133 54.1692 179.932 59.8406 -61.4704 -178.6632 -60.5547 62.0196 -106.0765 135.9946 10.3815 67.2455 -50.6834 -176.2965 -4.3186 176.2131 -178.8777 1.654 -176.0175 3.9339 -1.6874 178.2641 0.9302 -179.0181 0.1692 -179.7726 4.324 -178.0993 174.5312 -7.892 -178.6585 0.7179 -0.2946 179.7616 -179.3779 0.0882 -0.0946 179.8497 -2.2112 178.3449 -178.0721 2.484 85.1581 -157.166 -31.494 -161.9376 -44.2618 81.4102 -34.6819 82.994 -151.334 164.0174 -83.325 41.8331 47.4812 160.1388 -74.703 -77.9076 34.75 159.9081 -79.7446 162.6983 38.3707 166.3614 48.8042 -75.5234 40.3112 -77.2459 158.4265 -172.4006 71.2306 -50.5732 -57.8443 -174.2131 63.9831 66.2911 -50.0777 -171.8815 -156.9692 25.3933 -38.9247 143.4377 84.1071 -93.5305 -1.1895 178.7627 179.3081 -0.7397 -179.7722 -0.3294 0.289 179.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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= 12880 NPrTT= 66934 LenC2= 11058 LenP2D= 35462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.24D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00377 0.00459 0.00695 0.00812 0.00947 0.01206 0.01251 0.01575 0.01675 0.01686 0.01836 0.01856 0.01952 0.01982 0.02017 0.02089 0.02114 0.02131 0.02389 0.02888 0.03252 0.03440 0.03770 0.04728 0.04787 0.04892 0.05167 0.05330 0.05437 0.05647 0.06077 0.06197 0.06510 0.06735 0.07142 0.08333 0.08694 0.10824 0.11468 0.14692 0.14890 0.15813 0.15999 0.16000 0.16002 0.16013 0.16041 0.16152 0.16813 0.16912 0.17350 0.18902 0.19845 0.21242 0.23232 0.24274 0.24482 0.24746 0.24898 0.25005 0.25018 0.25248 0.26138 0.27073 0.27431 0.28317 0.28557 0.31167 0.31917 0.32007 0.32132 0.32364 0.33184 0.34538 0.35205 0.35782 0.35845 0.37077 0.37536 0.38227 0.40176 0.40501 0.40902 0.41767 0.42774 0.44798 0.45521 0.46026 0.46199 0.46260 0.46756 0.47262 0.49366 0.49643 0.49746 0.50366 0.50888 0.51361 0.51687 0.55799 0.86058 RFO step: Lambda=-1.15880324D-07. 1 2 0.00099909 0.00000044 0.00000033 0.00000024 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 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82379 2.78670 2.75238 1.87726 2.76616 1.87384 2.75592 1.89783 2.41304 2.72544 2.65553 2.66286 2.53540 2.66716 2.57774 1.92674 1.93159 2.57264 2.58667 2.60173 2.58518 2.58548 1.92355 1.92324 2.90543 2.91600 2.10110 2.89672 2.10283 2.09610 2.93377 2.10028 2.89971 2.10405 2.67842 2.05317 2.69466 2.06719 1.94373 1.86753 1.88152 1.85327 2.16475 2.26163 1.85631 1.81972 2.09097 2.07541 2.11555 1.94546 2.06831 2.07636 2.09377 2.11284 1.93835 1.88052 1.93904 1.90378 1.88153 1.92063 1.84390 1.95474 1.91863 1.94761 1.91171 1.88709 1.87367 1.88976 1.90381 1.99266 1.87227 1.92954 1.86138 1.94887 1.93921 1.89164 1.92016 1.90176 1.92918 1.89806 1.92510 1.93184 1.88954 1.88984 2.17292 2.09275 2.01751 2.23330 1.83604 2.21382 1.97313 2.13467 2.17531 1.93956 2.31296 2.03062 2.07458 2.07244 2.13616 2.23571 2.02795 2.01952 3.02917 -1.09489 1.00583 1.08304 -3.07603 -1.00600 -0.81680 -2.90082 1.27731 3.06242 0.93857 -1.15966 -2.97418 -0.91075 1.21643 -1.66399 2.52439 0.38010 1.43923 -0.65557 -2.79987 -0.03359 3.11424 3.13882 0.00346 -3.11101 0.04268 -0.00256 -3.13205 0.00045 3.12961 0.00187 -3.12932 -0.00662 3.13545 3.08169 -0.05943 -3.13078 0.00330 -0.00087 3.13829 3.13671 -0.00370 0.00126 -3.13791 -0.00931 3.13106 -3.12853 0.01184 1.07806 -3.07669 -0.98767 -3.13508 -1.00664 1.08237 -1.04992 1.07852 -3.11565 3.13933 -1.05810 1.05473 1.03347 3.11923 -1.05112 -1.02728 1.05849 -3.11187 -1.15378 3.02878 0.95104 3.06623 0.96561 -1.11213 0.96274 -1.13788 3.06756 -3.03469 1.14443 -0.92436 -0.98944 -3.09351 1.12089 1.09987 -1.00420 -3.07299 -2.83036 0.31078 -0.70787 2.43327 1.36074 -1.78130 -0.00340 3.12964 -3.13885 -0.00581 3.13643 -0.00395 0.00566 -3.13471 -0.00005 0.00002 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 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0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 0.00007 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00009 -0.00004 -0.00001 -0.00006 0.00001 -0.00003 0.00000 -0.00009 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00013 0.00017 0.00015 0.00004 0.00010 -0.00005 -0.00005 -0.00003 -0.00002 0.00007 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00010 0.00012 -0.00003 0.00001 0.00007 0.00000 -0.00007 -0.00003 -0.00001 0.00004 -0.00007 0.00004 0.00015 -0.00006 0.00002 -0.00007 -0.00011 0.00001 0.00010 0.00002 -0.00011 0.00008 0.00000 -0.00006 0.00009 -0.00011 0.00000 0.00009 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-0.00034 -0.00026 -0.00024 -0.00028 -0.00043 -0.00042 -0.00045 0.00023 0.00021 0.00003 0.00018 0.00016 -0.00001 0.00035 0.00033 0.00016 0.00048 0.00028 0.00042 0.00051 0.00031 0.00045 0.00058 0.00037 0.00051 -0.00028 -0.00037 -0.00041 -0.00015 -0.00024 -0.00029 -0.00039 -0.00048 -0.00053 0.00020 0.00044 0.00015 0.00038 0.00017 0.00040 -0.00073 -0.00022 -0.00027 0.00024 0.00042 0.00032 -0.00022 -0.00032 2.82367 2.78683 2.75216 1.87724 2.76605 1.87382 2.75586 1.89785 2.41308 2.72554 2.65549 2.66284 2.53540 2.66710 2.57772 1.92677 1.93158 2.57261 2.58667 2.60171 2.58517 2.58548 1.92356 1.92325 2.90537 2.91597 2.10113 2.89677 2.10287 2.09609 2.93371 2.10031 2.89957 2.10403 2.67844 2.05317 2.69466 2.06718 1.94369 1.86757 1.88153 1.85345 2.16471 2.26169 1.85632 1.81972 2.09091 2.07551 2.11552 1.94546 2.06832 2.07640 2.09378 2.11279 1.93841 1.88061 1.93912 1.90363 1.88150 1.92058 1.84388 1.95478 1.91868 1.94756 1.91168 1.88710 1.87369 1.88976 1.90393 1.99259 1.87215 1.92960 1.86144 1.94906 1.93920 1.89155 1.92000 1.90176 1.92906 1.89819 1.92506 1.93185 1.88954 1.88987 2.17292 2.09264 2.01762 2.23329 1.83603 2.21384 1.97313 2.13467 2.17532 1.93957 2.31299 2.03059 2.07460 2.07245 2.13614 2.23569 2.02795 2.01954 3.02911 -1.09503 1.00584 1.08314 -3.07591 -1.00579 -0.81643 -2.90036 1.27773 3.06248 0.93868 -1.15963 -2.97337 -0.90990 1.21741 -1.66491 2.52350 0.37927 1.43902 -0.65576 -2.79998 -0.03286 3.11544 3.13898 0.00410 -3.11198 0.04168 -0.00291 -3.13244 0.00035 3.12955 0.00239 -3.12941 -0.00645 3.13537 3.08210 -0.05926 -3.12996 0.00355 -0.00173 3.13932 3.13652 -0.00399 0.00217 -3.13888 -0.00917 3.13130 -3.12870 0.01177 1.07774 -3.07699 -0.98801 -3.13534 -1.00689 1.08209 -1.05035 1.07810 -3.11611 3.13955 -1.05789 1.05477 1.03365 3.11939 -1.05114 -1.02693 1.05881 -3.11171 -1.15330 3.02906 0.95146 3.06675 0.96592 -1.11168 0.96331 -1.13752 3.06807 -3.03497 1.14406 -0.92477 -0.98959 -3.09375 1.12060 1.09947 -1.00468 -3.07352 -2.83016 0.31122 -0.70772 2.43365 1.36091 -1.78090 -0.00413 3.12941 -3.13911 -0.00557 3.13685 -0.00363 0.00545 -3.13503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.004517 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.568825e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 18 19 20 22 14 16 12 28 13 29 15 31 17 14 18 19 19 20 17 32 33 18 22 21 22 21 35 36 13 14 23 15 24 25 16 26 17 27 20 30 21 34 1.4943 1.4747 1.4565 0.9934 1.4638 0.9916 1.4584 1.0043 1.2769 1.4422 1.4052 1.4091 1.3417 1.4114 1.3641 1.0196 1.0222 1.3614 1.3688 1.3768 1.368 1.3682 1.0179 1.0177 1.5375 1.5431 1.1119 1.5329 1.1128 1.1092 1.5525 1.1114 1.5345 1.1134 1.4174 1.0865 1.426 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 12 13 15 14 14 18 19 17 17 32 18 21 21 21 35 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 6 6 12 4 4 4 13 13 16 1 1 1 15 15 17 5 5 8 6 6 9 6 6 7 7 7 18 10 10 11 9 9 10 1 2 3 4 6 6 6 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 28 29 31 18 19 19 20 32 33 33 22 22 35 36 36 13 14 23 14 23 23 12 15 24 15 24 24 6 12 25 12 25 25 13 16 26 16 26 26 15 17 27 17 27 27 8 16 16 9 20 20 7 30 30 18 21 21 11 20 20 10 34 34 111.3675 107.0014 107.803 106.1843 124.0309 129.5821 106.359 104.2624 119.8035 118.912 121.2123 111.4664 118.5056 118.9666 119.9639 121.0568 111.059 107.7458 111.0989 109.0787 107.8039 110.0443 105.6477 111.9982 109.9296 111.5898 109.5332 108.1224 107.3531 108.2754 109.08 114.1712 107.2732 110.5543 106.6491 111.6621 111.1086 108.3829 110.0169 108.9625 110.534 108.7508 110.3002 110.6863 108.2629 108.28 124.4992 119.906 115.5948 127.9588 105.1975 126.8426 113.052 122.3079 124.6362 111.1287 132.523 116.3459 118.8649 118.742 122.3931 128.0966 116.193 115.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 16 16 16 14 14 14 28 28 28 29 29 29 31 31 31 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 32 32 33 33 22 22 18 18 22 22 21 21 35 35 36 36 2 2 2 14 14 14 23 23 23 2 2 2 13 13 13 23 23 23 3 3 3 12 12 12 24 24 24 4 4 4 13 13 13 26 26 26 1 1 15 15 27 27 6 6 9 9 7 7 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 14 14 14 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 17 17 17 17 18 18 22 22 21 21 22 22 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 6 12 25 15 17 27 13 14 23 12 15 24 13 16 26 1 12 25 1 12 25 9 20 9 20 7 30 7 30 6 30 18 21 5 16 5 16 6 20 10 34 11 20 9 34 10 20 10 20 3 15 24 3 15 24 3 15 24 1 6 25 1 6 25 1 6 25 4 16 26 4 16 26 4 16 26 1 17 27 1 17 27 1 17 27 5 8 5 8 5 8 7 21 7 21 10 11 10 173.5587 -62.7325 57.6298 62.0535 -176.2437 -57.6397 -46.7993 -166.2045 73.1845 175.4638 53.7764 -66.4435 -170.4082 -52.182 69.6964 -95.3395 144.6369 21.7781 82.4619 -37.5617 -160.4205 -1.9246 178.4327 179.8412 0.1985 -178.2479 2.4455 -0.1467 -179.4533 0.0256 179.3134 0.1072 -179.2967 -0.3793 179.6479 176.5677 -3.4051 -179.3802 0.1889 -0.0499 179.8109 179.7204 -0.2122 0.0724 -179.7889 -0.5337 179.3964 -179.2518 0.6782 61.7682 -176.2813 -56.5895 -179.627 -57.6764 62.0154 -60.1561 61.7944 -178.5138 179.8701 -60.6245 60.4318 59.2134 178.7187 -60.2249 -58.8586 60.6468 -178.2969 -66.1069 173.5364 54.4907 175.6822 55.3255 -63.7201 55.1608 -65.1959 175.7584 -173.875 65.5711 -52.962 -56.6908 -177.2448 64.2221 63.0177 -57.5363 -176.0693 -162.1679 17.8063 -40.5579 139.4163 77.9647 -102.0611 -0.1948 179.315 -179.8428 -0.333 179.704 -0.2261 0.3245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1548999999998 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11.239250 6.280673 11.460322 9.613805 7.971301 4.560504 0.000000 6.820816 6.948938 9.404070 10.401750 10.281491 4.794048 2.829656 8.413008 4.850287 3.288538 1.017735 7.084177 8.546277 6.231550 9.008344 8.267175 9.016606 4.053549 4.164068 2.660039 2.073310 4.427462 7.037763 8.824853 6.584214 9.021744 8.535174 7.803010 10.329786 4.927234 10.763832 9.068977 7.402708 5.351886 1.772220 0.000000 0.5154317 0.1585732 0.1371528 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= 238 238 238 238 239 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 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= 12880 NPrTT= 66934 LenC2= 11046 LenP2D= 35400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.41D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1130.48145722635 -1130.39656528927 0.084891937081 -1130.73738403310 -0.340818743830 -1130.70667343547 0.030710597630 -1130.81091380148 -0.104240366013 -1130.82513089650 -0.014217095013 -1130.82577827626 -0.000647379761 -1130.82590568453 -0.000127408274 -1130.82593029948 -0.000024614953 -1130.82586459222 0.000065707268 -1130.82586444501 0.000000147206 -1130.82586501799 -0.000000572978 -1130.82586509249 -0.000000074501 -1130.82586513529 -0.000000042798 -1130.82586513637 -0.000000001082 -1130.82586513650 -0.000000000136 -1130.82586513655 -0.000000000048 -1130.82586514 17 1.126311352394e+03 -6.403249688579e+03 2.267800382308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94011568e-02 4.37865943e-01 8.89765626e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 7 7 7 7 7 7 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 0.008306474 0.012438190 0.004064563 0.014165819 -0.022337582 -0.006592045 -0.009006686 -0.018949646 0.016132205 -0.031191390 -0.001953933 -0.008592431 -0.070188506 0.005262443 0.005809948 0.012936601 -0.004989575 0.001710858 0.007004414 0.003689138 0.006589470 0.005448814 -0.006496635 0.001302828 -0.011510692 -0.003739622 0.002812041 0.001637441 0.000504429 0.003671455 -0.003891688 -0.002047253 0.000503700 -0.000519552 0.003950801 -0.012326467 0.006390624 0.017361890 0.007934938 0.004036321 0.007070422 0.009583586 0.003288915 0.000769054 -0.010552361 0.000015508 0.005807734 0.004846534 0.054989000 0.000991545 -0.010443857 0.013813790 0.002211739 0.002243842 -0.003514710 -0.005814473 -0.026433020 -0.012299364 -0.003940518 -0.006295534 -0.000975550 0.000142626 -0.007152862 0.002293071 0.001256499 0.001629926 -0.005427763 0.007604230 -0.003334979 0.004908905 0.010095477 -0.000219520 0.003457684 -0.002784053 0.011229397 0.009054601 0.000143490 -0.001716615 -0.004950330 -0.002182530 0.002775823 -0.000364136 -0.000866393 0.000204630 -0.001415450 -0.000382379 -0.000824125 -0.001340817 0.000257849 0.003495115 0.006296301 -0.004046060 0.000768360 -0.008082221 0.006799883 0.000392563 0.006296996 -0.006953268 -0.000951655 -0.002049662 -0.000069862 0.006749672 0.006176795 0.001479316 -0.007123306 -0.003789556 -0.000282976 0.008107320 0.070188506 0.011600780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1130.84679950465 -1130.84686104871 -0.000061544059 -1130.84686030375 0.000000744957 -1130.84703895500 -0.000178651250 -1130.84703856985 0.000000385147 -1130.84703929966 -0.000000729804 -1130.84703947946 -0.000000179800 -1130.84703949486 -0.000000015404 -1130.84703949546 -0.000000000598 -1130.84703949582 -0.000000000359 -1130.84703949582 0.000000000003 -1130.84703949583 -0.000000000013 -1130.84703950 12 1.125969573333e+03 -6.390050003811e+03 2.261191333895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V -18.809718 -18.783101 -18.777656 -18.769021 -18.766564 -14.079033 -14.047326 -14.029924 -14.014570 -14.008494 -14.001703 -10.035620 -10.023553 -10.000981 -9.990648 -9.983010 -9.982619 -9.980568 -9.976655 -9.976233 -9.966613 -9.944077 -0.996063 -0.975726 -0.964552 -0.958194 -0.945486 -0.932580 -0.909011 -0.868431 -0.857783 -0.837914 -0.798788 -0.739856 -0.727614 -0.707841 -0.649330 -0.620214 -0.616167 -0.600688 -0.574067 -0.556283 -0.543376 -0.533016 -0.516721 -0.512763 -0.501508 -0.487150 -0.482041 -0.468094 -0.464033 -0.455640 -0.440104 -0.429584 -0.421676 -0.417247 -0.411742 -0.401621 -0.391146 -0.383438 -0.382236 -0.369879 -0.363551 -0.358232 -0.338524 -0.325709 -0.314966 -0.312295 -0.300571 -0.267494 -0.266238 -0.262043 -0.256257 -0.249841 -0.245479 -0.242371 -0.238151 -0.233511 -0.229563 -0.208808 -0.204556 -0.069127 -0.054686 -0.045794 -0.024557 0.000448 0.038152 0.042467 0.053980 0.061110 0.070067 0.078941 0.089845 0.094138 0.095363 0.100577 0.105605 0.106429 0.110046 0.115277 0.127315 0.133634 0.136939 0.147305 0.152027 0.157377 0.163802 0.172321 0.184531 0.188800 0.192573 0.204711 0.215620 0.221228 0.225091 0.230131 0.238645 0.241217 0.254058 0.268151 0.268549 0.270118 0.277954 0.282612 0.290271 0.299407 0.306165 0.316053 0.323999 0.325292 0.336014 0.339498 0.341968 0.356933 0.361444 0.372685 0.374456 0.385028 0.389261 0.395215 0.408650 0.413011 0.415660 0.419779 0.429993 0.436807 0.447422 0.458629 0.461746 0.472090 0.485810 0.501888 0.505685 0.512320 0.519773 0.533607 0.536991 0.553668 0.559899 0.572378 0.586950 0.599426 0.603935 0.611241 0.632885 0.637578 0.646685 0.660500 0.672064 0.689876 0.701480 0.715984 0.723925 0.752638 0.757881 0.764537 0.773145 0.798941 0.804457 0.810382 0.817230 0.837024 0.841269 0.845332 0.851115 0.872371 0.878448 0.887283 0.903785 0.905956 0.918291 0.936342 0.942746 0.960422 0.981122 0.996024 1.002893 1.007900 1.028094 1.037722 1.056945 1.074725 1.084993 1.112756 1.134066 1.148260 1.163002 1.171032 1.180816 1.208625 1.226846 1.247338 1.263170 1.313388 1.366317 1.385108 1.409337 1.441181 1.471565 1.501426 1.553274 1.647732 1.689962 1.752157 1.771812 1.809620 22.335076 22.386631 22.455719 22.466634 22.490877 22.523877 22.559748 22.572207 22.626831 22.638718 22.702012 31.425384 31.444624 31.472224 31.515736 31.538666 31.559748 41.472045 41.518310 41.528225 41.548134 41.556930 29.116997 29.118130 29.117776 29.117851 29.117834 22.043822 22.045349 22.045855 22.047170 22.046241 22.046348 15.957121 15.959033 15.956559 15.956679 15.952715 15.957571 15.955206 15.958234 15.956952 15.956548 15.951083 2.209580 2.337617 2.361052 2.152251 2.530196 2.660515 1.860849 1.957645 2.147011 2.081580 2.129152 1.837954 1.844469 1.837846 1.821111 1.741091 1.762300 1.700191 1.715497 1.638811 1.409847 1.459178 1.481875 1.498404 1.708825 1.461153 1.646154 1.590637 1.511965 1.680024 1.743774 1.670119 1.460792 1.567062 1.589459 1.713140 1.673455 1.826787 1.583987 1.594538 1.569398 1.499328 2.135241 1.373409 2.203996 2.205321 2.157820 1.911773 1.910747 2.082001 2.133574 1.592055 2.266671 2.188086 1.938967 2.264911 2.390062 1.910278 1.672181 1.792550 2.138530 1.960082 2.002904 2.043702 2.047177 1.718119 1.496971 1.588347 1.594504 1.886128 1.413586 1.920131 1.806151 1.674011 1.933123 1.378983 1.772023 1.872896 1.901691 1.702771 1.747345 2.076051 1.849998 2.055155 2.167809 1.755575 1.904685 1.973561 2.468214 2.024129 1.748797 1.368943 2.041192 1.932337 1.626102 1.733051 1.652461 1.716735 1.914164 1.412600 1.919221 1.628704 1.587603 1.255677 1.734694 1.945236 1.664744 1.565503 1.919343 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80.069925 80.070485 80.068853 105.852281 105.844882 105.843486 105.843435 105.844087 1.125969573333D+03 PT5127.100S 2018-02-23T12:39:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O N N N N N N 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 -0.294637 -0.428320 -0.449603 -0.461743 -0.253709 -0.206689 -0.078171 -0.603460 -0.043322 -0.065275 -0.605645 -0.141341 -0.192353 -0.065120 -0.189004 -0.126385 0.182177 0.153891 -0.195401 -0.100342 0.163897 -0.357593 0.269520 0.269898 0.294756 0.262181 0.259321 0.368496 0.370095 0.272272 0.382174 0.336003 0.359821 0.240219 0.332736 0.340657 0.00000 -14.07903 -14.04733 -14.02992 -14.01457 -14.00849 -14.00170 -10.03562 -10.02355 -10.00098 -9.99065 -9.98301 -9.98262 -9.98057 -9.97666 -9.97623 -9.96661 -9.94408 -0.99606 -0.97573 -0.96455 -0.95819 -0.94549 -0.93258 -0.90901 -0.86843 -0.85778 -0.83791 -0.79879 -0.73986 -0.72761 -0.70784 -0.64933 -0.62021 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0.17011 0.47799 0.14891 0.51544 0.23948 0.48652 0.17938 0.48675 0.16847 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 N N N N 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 -0.297722 -0.446709 -0.467843 -0.464274 -0.295993 -0.182731 -0.083799 -0.595256 -0.049979 -0.061704 -0.609668 -0.085616 -0.161324 -0.041707 -0.155688 -0.135219 0.201845 0.157846 -0.180409 -0.101971 0.166313 -0.363391 0.224067 0.229603 0.266112 0.240379 0.256779 0.373476 0.377582 0.265358 0.380652 0.343932 0.373094 0.245082 0.334100 0.344783 0.00000 2.33307800e-01 7.48296840e-01 7.44602271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5930 1.9020 1.8926 2.7479 -130.8172 -119.5001 -130.2103 5.3906 3.3188 2.2911 -3.9747 7.3425 -3.3678 5.3906 3.3188 2.2911 268.7540 52.5908 28.5682 -10.4756 -0.2818 79.1017 16.6232 1.9487 14.3971 2.4785 -6875.4881 -1429.7809 -869.3993 134.6602 167.0648 -317.3263 184.7347 -67.7731 175.8581 -1492.0893 -1410.6017 -468.2298 155.4261 -10.5267 -81.9506 0 -1130.8470395 4.191E-9 2.975E-5 -2.9550575,5.4589329,-2.5038754,4.0077935,2.4674587,1.7033968 C01 [X(C11H14N6O5)] 0.2333078 0.7482968 0.7446023 @ 0.000042264 -0.000049872 0.000018023 -0.000037021 0.000046377 0.000018454 0.000016197 0.000004757 -0.000011558 0.000001451 0.000017093 0.000035277 -0.000032377 -0.000028150 -0.000012186 0.000049356 -0.000017288 -0.000005392 -0.000018703 0.000032515 -0.000026654 0.000002103 -0.000025828 -0.000012022 -0.000014229 0.000053024 0.000018854 -0.000009336 0.000053622 0.000012700 -0.000018700 0.000002390 -0.000005013 0.000040243 -0.000065281 -0.000039469 0.000009687 0.000023995 0.000059721 -0.000101465 0.000012181 -0.000026296 0.000001115 0.000009394 -0.000064497 -0.000022122 0.000005373 0.000005220 0.000032615 -0.000005507 0.000007934 -0.000051269 0.000061662 0.000011279 0.000042149 0.000018768 0.000011201 0.000019348 -0.000057915 0.000038049 0.000006614 -0.000005640 -0.000000491 0.000036169 -0.000144048 -0.000016317 -0.000004868 0.000008585 0.000006984 0.000014269 -0.000000881 -0.000019450 0.000012129 -0.000003877 0.000002262 0.000005266 -0.000005096 0.000015711 0.000000752 -0.000003010 -0.000003473 0.000005786 -0.000002039 0.000000157 0.000001473 -0.000006530 -0.000004525 -0.000007711 0.000006976 -0.000003636 -0.000009803 -0.000013531 -0.000026783 -0.000009484 0.000007669 -0.000004350 0.000000776 0.000004632 -0.000007535 -0.000011000 0.000046359 0.000010140 0.000006160 0.000012269 0.000007508 0.000002167 0.000006852 0.000010173 296.1548999999998 AuxInfo=1/0/N:22,19,20,13,15,12,16,21,17,18,14,11,8,10,9,7,6,3,4,2,5,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,14.2,15.2,16.2,21.1/rA:36OOOOO1NN2NN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s6s12;s4s13;s1s15;s5s8s16;s6s9;s6s7;s7s18;s10s11s20;s9s10;s12;s13;s14;s15;s16;s2;s3;s19;s4;s8;s8;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000257005 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H14N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1548999999998 0 1 AuxInfo=1/0/N:22,19,20,13,15,12,16,21,17,18,14,11,8,10,9,7,6,3,4,2,5,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,14.2,15.2,16.2,21.1/rA:36OOOOO1NN2NN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s6s12;s4s13;s1s15;s5s8s16;s6s9;s6s7;s7s18;s10s11s20;s9s10;s12;s13;s14;s15;s16;s2;s3;s19;s4;s8;s8;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10840.inp" -scrdir="/scratch/" chk=000257005-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 000257005 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 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 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 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| 0.000134 0.000040 0.089901 0.021672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.105881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1872.0420578756 248 584 248 81 81 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 0 296.1548999999998 AuxInfo=1/0/N:22,19,20,13,15,12,16,21,17,18,14,11,8,10,9,7,6,3,4,2,5,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,14.2,15.2,16.2,21.1/rA:36OOOOO1NN2NN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s6s12;s4s13;s1s15;s5s8s16;s6s9;s6s7;s7s18;s10s11s20;s9s10;s12;s13;s14;s15;s16;s2;s3;s19;s4;s8;s8;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728834 0.000000 4.204238 2.837608 0.000000 3.777328 4.864315 2.916028 0.000000 3.621424 6.509655 5.281684 2.770969 0.000000 2.366117 2.916978 4.896503 5.641492 5.983085 0.000000 4.328915 4.448201 6.662225 7.734317 7.861772 2.294843 0.000000 2.634514 6.306002 6.057472 4.375198 2.337603 4.755659 6.282356 0.000000 3.730567 4.547075 6.615913 6.825446 6.870673 2.486269 3.648258 5.493873 0.000000 5.801223 6.358224 8.759728 9.199840 9.032878 4.101018 3.782059 7.303978 2.460851 0.000000 6.686231 6.943493 9.442595 10.280674 10.119255 4.690295 3.114990 8.242209 4.240111 2.363492 0.000000 2.461731 1.456498 2.391780 3.783156 5.141679 2.506729 4.370372 4.942346 4.423878 6.442260 7.082632 0.000000 2.887105 2.468722 1.463791 2.399487 4.357237 3.822948 5.851007 4.858090 5.345658 7.597439 8.480605 1.537490 0.000000 1.494283 2.423333 3.763243 4.241080 4.861107 1.442241 3.693922 4.108155 3.052431 5.182161 6.081261 1.543083 2.509172 0.000000 2.488149 3.825652 2.484624 1.458369 2.878829 4.289426 6.308784 3.671146 5.751998 8.028276 8.938837 2.539289 1.532877 2.954012 0.000000 1.474658 4.234979 3.820355 2.491694 2.436993 3.687570 5.771806 2.454336 4.721255 6.989536 8.085419 2.918331 2.502181 2.452188 1.552484 0.000000 2.446212 5.708889 5.015440 3.036514 1.276927 4.803976 6.647688 1.364082 5.692970 7.795182 8.845500 4.326603 3.872231 3.794065 2.539255 1.534460 0.000000 3.294207 3.924050 6.124116 6.678813 6.796258 1.405245 2.333052 5.332688 1.361385 2.717741 3.695281 3.767577 4.971813 2.514600 5.419632 4.562658 5.569287 0.000000 3.250840 3.380853 5.363490 6.456174 6.765189 1.409124 1.341675 5.434473 3.584674 4.520847 4.359630 3.093527 4.565336 2.579842 5.022547 4.636374 5.605705 2.252951 0.000000 4.329079 4.699049 7.052583 7.846883 7.872946 2.242290 1.411399 6.215567 2.485212 2.411830 2.448590 4.671372 6.043933 3.639313 6.502393 5.722986 6.619258 1.417357 2.173748 0.000000 5.532497 5.927568 8.378041 9.074371 8.963678 3.575866 2.597294 7.181753 2.872679 1.376775 1.368177 6.005996 7.327574 4.890984 7.780143 6.877007 7.697555 2.415803 3.584564 1.425951 0.000000 5.006611 5.727548 7.949563 8.170995 8.065976 3.620447 4.104135 6.521634 1.368807 1.368016 3.605352 5.733824 6.705020 4.392202 7.110463 6.023373 6.877306 2.256302 4.446009 2.715774 2.358964 0.000000 2.701233 2.126855 2.604909 4.105722 5.258558 2.792614 4.221724 4.970126 5.070958 6.874822 7.184429 1.111854 2.155335 2.189386 2.772506 3.293099 4.464908 4.184041 2.891578 4.834253 6.242573 6.330217 0.000000 3.293821 2.701214 2.119290 2.580283 4.623240 4.115145 6.282775 5.207773 5.136377 7.489926 8.641006 2.178579 1.112771 2.760130 2.156178 2.755349 4.178850 5.033859 5.090054 6.244223 7.410285 6.466698 3.082272 0.000000 2.132334 2.688612 4.090445 4.347455 5.074417 2.064080 4.324008 4.470679 2.621707 4.987742 6.275283 2.193928 2.760569 1.109210 3.316380 2.678683 4.071281 2.594357 3.405139 3.932474 4.982473 3.978862 3.113058 2.545041 0.000000 2.757530 4.174730 2.710289 2.128274 3.046214 4.511114 6.258215 3.703798 6.301762 8.421947 9.067942 2.820995 2.179746 3.381499 1.111419 2.183308 2.752476 5.762004 4.953181 6.668770 8.010858 7.638211 2.593918 3.084930 4.020571 0.000000 2.133916 4.384837 4.139455 2.679714 2.864796 3.972950 6.193531 3.048011 4.455985 6.846570 8.231566 3.306730 2.753832 2.693928 2.175611 1.113416 2.160101 4.607616 5.141458 5.913526 6.941979 5.729497 3.967101 2.537357 2.439188 3.091835 0.000000 4.428799 0.993406 2.355820 4.846861 6.821124 3.872273 5.295105 6.901309 5.518268 7.326843 7.848355 1.988559 2.526331 3.269638 3.990035 4.717535 6.168197 4.916267 4.209211 5.648372 6.878087 6.695494 2.453334 2.799984 3.520705 4.283283 4.886511 0.000000 4.744038 3.758339 0.991591 2.509638 5.127597 5.730139 7.583815 6.275444 7.309702 9.545757 10.337821 3.260313 2.003373 4.491927 2.608917 4.064524 5.100119 6.924504 6.273327 7.924968 9.234930 8.658312 3.491291 2.408892 4.712845 2.893426 4.305013 3.253120 0.000000 3.440459 3.326977 4.930504 6.236456 6.684075 2.191492 2.153504 5.557837 4.581833 5.602121 5.267880 2.935600 4.364475 2.915523 4.795671 4.698408 5.624800 3.290700 1.086491 3.230724 4.617291 5.515438 2.364546 5.086369 3.905102 4.522369 5.368682 3.968127 5.848247 0.000000 3.972946 5.696951 3.854627 1.004290 1.951995 6.089190 8.144419 3.920527 7.177220 9.523335 10.629250 4.500154 3.259110 4.736809 1.987938 2.578350 2.572195 7.071904 6.900513 8.231858 9.426898 8.489264 4.733254 3.454643 4.866324 2.425838 2.825855 5.758734 3.450405 6.700114 0.000000 3.640464 7.307521 6.926818 5.048823 2.599506 5.698240 7.068827 1.019588 6.349204 8.019135 8.907847 5.926673 5.790711 5.119026 4.506728 3.400942 2.069495 6.213806 6.292863 7.014858 7.909857 7.285141 5.885912 6.150798 5.478206 4.441090 3.945257 7.882853 7.077805 6.387707 4.438500 0.000000 2.167713 5.885219 6.089827 4.844708 3.232958 3.966434 5.355582 1.022151 4.684171 6.360245 7.229134 4.601272 4.826576 3.566814 3.890756 2.569011 2.062450 4.445599 4.611199 5.250491 6.191210 5.662563 4.628120 5.186557 3.989162 3.932295 3.151220 6.583627 6.459172 4.850320 4.570705 1.778899 0.000000 5.662252 6.446671 8.557837 8.576371 8.423500 4.547389 5.197168 6.971724 2.095740 2.089624 4.451694 6.465289 7.274764 5.112616 7.648446 6.499530 7.298750 3.252341 5.486460 3.809308 3.326907 1.093912 7.160040 6.894417 4.516114 8.278588 6.042339 7.383613 9.195172 6.540930 8.861038 7.690773 6.189779 0.000000 7.533582 7.818244 10.356143 11.127749 10.902838 5.589221 4.129257 8.983735 4.794704 2.545384 1.017898 7.995815 9.361083 6.941062 9.817428 8.899052 9.628373 4.478988 5.355158 3.358314 2.063240 3.905811 8.152723 9.453536 7.036805 9.992884 8.973101 8.727689 11.239250 6.280673 11.460322 9.613805 7.971301 4.560503 0.000000 6.820815 6.948937 9.404069 10.401751 10.281490 4.794048 2.829656 8.413007 4.850287 3.288539 1.017735 7.084177 8.546277 6.231550 9.008343 8.267175 9.016606 4.053549 4.164067 2.660039 2.073310 4.427463 7.037763 8.824853 6.584215 9.021744 8.535174 7.803009 10.329785 4.927234 10.763831 9.068977 7.402708 5.351886 1.772221 0.000000 C11H14N6O5 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 0 296.1548999999998 AuxInfo=1/0/N:22,19,20,13,15,12,16,21,17,18,14,11,8,10,9,7,6,3,4,2,5,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,14.2,15.2,16.2,21.1/rA:36OOOOO1NN2NN2N2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s6s12;s4s13;s1s15;s5s8s16;s6s9;s6s7;s7s18;s10s11s20;s9s10;s12;s13;s14;s15;s16;s2;s3;s19;s4;s8;s8;s22;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5154318 0.1585732 0.1371528 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= 12880 NPrTT= 66934 LenC2= 11046 LenP2D= 35400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.41D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1130.51673189649 -1130.38853766837 0.128194228120 -1130.73981669071 -0.351279022332 -1130.67455764334 0.065259047365 -1130.80512368218 -0.130566038843 -1130.84612981175 -0.041006129570 -1130.84670600548 -0.000576193723 -1130.84687732769 -0.000171322211 -1130.84689918964 -0.000021861951 -1130.84700468086 -0.000105491221 -1130.84700334399 0.000001336865 -1130.84700535563 -0.000002011638 -1130.84700539445 -0.000000038820 -1130.84700543742 -0.000000042969 -1130.84700543979 -0.000000002370 -1130.84700543998 -0.000000000188 -1130.84700543999 -0.000000000016 -1130.84700543995 0.000000000041 -1130.84700544 18 1.125969741862e+03 -6.390050210199e+03 2.261191405021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408918. 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= 30876 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= 1.35D-14 1.00D-09 XBig12= 4.53D+02 1.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.31D+02 2.40D+00. 108 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.71D-01 6.32D-02. 108 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 6.90D-04 2.22D-03. 95 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.57D-07 3.18D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.63D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 4.85D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.38D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.098 -12.386 143.713 6.246 13.982 143.105 440.844 -29.587 229.983 30.538 45.889 293.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3267.300S 2018-02-23T12:53:19.000+01:00 -18.80972 -18.78310 -18.77765 -18.76902 -18.76656 -14.07903 -14.04732 -14.02992 -14.01458 -14.00850 -14.00170 -10.03561 -10.02355 -10.00098 -9.99065 -9.98300 -9.98262 -9.98058 -9.97665 -9.97623 -9.96661 -9.94407 -0.99606 -0.97572 -0.96455 -0.95820 -0.94548 -0.93258 -0.90901 -0.86843 -0.85778 -0.83791 -0.79879 -0.73986 -0.72761 -0.70784 -0.64933 -0.62021 -0.61617 -0.60069 -0.57407 -0.55628 -0.54337 -0.53302 -0.51672 -0.51276 -0.50151 -0.48715 -0.48204 -0.46809 -0.46403 -0.45564 -0.44010 -0.42958 -0.42167 -0.41725 -0.41174 -0.40162 -0.39114 -0.38344 -0.38224 -0.36988 -0.36355 -0.35823 -0.33852 -0.32571 -0.31497 -0.31229 -0.30057 -0.26749 -0.26624 -0.26204 -0.25625 -0.24984 -0.24548 -0.24237 -0.23815 -0.23351 -0.22956 -0.20881 -0.20456 -0.06913 -0.05469 -0.04579 -0.02456 0.00045 0.03815 0.04247 0.05398 0.06111 0.07007 0.07894 0.08985 0.09414 0.09537 0.10058 0.10561 0.10643 0.11005 0.11528 0.12732 0.13364 0.13694 0.14731 0.15203 0.15738 0.16381 0.17232 0.18453 0.18880 0.19258 0.20472 0.21562 0.22123 0.22508 0.23013 0.23863 0.24121 0.25407 0.26816 0.26856 0.27013 0.27797 0.28258 0.29028 0.29939 0.30618 0.31605 0.32399 0.32532 0.33602 0.33952 0.34198 0.35694 0.36145 0.37270 0.37446 0.38503 0.38926 0.39523 0.40866 0.41299 0.41567 0.41979 0.42999 0.43680 0.44743 0.45863 0.46174 0.47210 0.48582 0.50189 0.50568 0.51234 0.51979 0.53361 0.53698 0.55367 0.55989 0.57238 0.58695 0.59943 0.60395 0.61124 0.63290 0.63758 0.64671 0.66048 0.67207 0.68988 0.70149 0.71598 0.72388 0.75264 0.75788 0.76454 0.77315 0.79893 0.80446 0.81038 0.81725 0.83702 0.84128 0.84535 0.85113 0.87238 0.87846 0.88729 0.90379 0.90596 0.91831 0.93635 0.94277 0.96043 0.98113 0.99604 1.00290 1.00789 1.02810 1.03774 1.05695 1.07472 1.08500 1.11279 1.13409 1.14828 1.16301 1.17105 1.18082 1.20862 1.22685 1.24735 1.26316 1.31337 1.36630 1.38510 1.40935 1.44117 1.47158 1.50142 1.55323 1.64773 1.68996 1.75214 1.77180 1.80958 22.33508 22.38663 22.45572 22.46664 22.49087 22.52388 22.55975 22.57221 22.62683 22.63872 22.70201 31.42539 31.44462 31.47222 31.51573 31.53867 31.55974 41.47204 41.51831 41.52822 41.54813 41.55693 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 N N N N 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 -0.297867 -0.446716 -0.467844 -0.464250 -0.295976 -0.182848 -0.083820 -0.595268 -0.050040 -0.061617 -0.609645 -0.085369 -0.161451 -0.041696 -0.155597 -0.135072 0.201793 0.158058 -0.180425 -0.101971 0.166170 -0.363339 0.223981 0.229591 0.266099 0.240356 0.256735 0.373462 0.377586 0.265357 0.380646 0.343923 0.373092 0.245077 0.334106 0.344777 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 21 22 O O O O O N N N N N N C C C C C C C C C C C -0.297867 -0.073255 -0.090258 -0.083604 -0.295976 -0.182848 -0.083820 0.121748 -0.050040 -0.061617 0.069238 0.138611 0.068140 0.224403 0.084760 0.121663 0.201793 0.158058 0.084932 -0.101971 0.166170 -0.118262 0.00000 -3.07020213e-01 4.31974056e-01 -9.42259038e-01 2.45098156e+02 -1.23864071e+01 1.43712660e+02 6.24641892e+00 1.39822798e+01 1.43104833e+02 -10.2924 -2.5775 -0.0008 -0.0007 0.0001 7.7810 15.3864 36.1299 44.2194 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 14.2782 36.0951 44.1947 68.6298 78.5286 104.9841 121.4488 156.1909 169.1386 191.8551 207.0040 225.0982 255.7141 259.7089 275.8138 284.0315 307.8098 346.0407 367.9123 373.7139 410.4784 431.1903 444.6257 485.8265 509.1356 516.2259 527.3512 530.0845 544.4283 547.3062 556.5874 584.0994 588.2621 624.4977 637.3946 650.7359 656.4986 666.6183 675.5932 705.7869 708.1453 791.3688 805.6379 822.6250 850.3072 891.1224 928.1937 930.4562 958.7940 968.3721 991.1973 1001.9049 1027.7690 1043.4272 1060.5409 1066.1965 1069.3934 1085.9016 1092.7231 1127.1791 1181.7604 1194.5730 1222.0984 1229.2603 1238.0191 1244.8359 1263.2109 1278.4011 1299.6951 1307.0012 1309.1724 1316.3619 1327.2794 1340.3025 1361.9897 1371.9296 1382.9443 1387.8033 1390.0065 1408.3735 1415.8175 1433.5673 1467.6252 1547.6118 1568.1614 1579.7471 1633.9274 1635.9636 2951.3534 2957.5136 2966.3399 2984.1379 3003.4270 3167.6227 3246.9346 3339.9808 3497.7559 3535.5935 3540.0581 3561.9714 3657.5451 3694.9949 6.6240 6.3264 5.8383 6.7970 7.1936 8.2050 6.0587 6.7842 6.1081 6.7692 5.1280 4.7718 4.4788 5.1625 4.5891 4.7721 5.3331 7.2481 5.3165 3.4489 4.2957 1.1899 1.2518 3.4108 8.6282 1.2239 4.7292 4.3149 2.1609 1.3460 4.1864 3.8030 4.5019 1.6305 4.3166 4.9112 1.1548 1.0952 6.6104 6.0756 3.6634 3.9157 5.2244 2.0560 8.8975 5.4286 2.3539 2.4124 2.5904 5.2266 5.3264 4.9533 4.4113 3.2215 3.3739 2.5015 3.4765 2.3114 3.4561 2.8410 1.5716 2.0419 1.4867 1.2227 1.3263 1.2595 1.2542 2.7557 1.4626 1.8624 1.3780 2.7932 2.1501 1.3061 2.1387 1.5835 1.8374 3.0334 3.2740 1.5622 1.9364 2.9621 4.2553 8.2619 1.4893 1.8249 2.8485 3.7126 1.0809 1.0810 1.0836 1.0860 1.0855 1.0922 1.0985 1.0656 1.0453 1.0655 1.0443 1.0657 1.1044 1.1056 0.0008 0.0049 0.0067 0.0189 0.0261 0.0533 0.0527 0.0975 0.1030 0.1468 0.1295 0.1425 0.1726 0.2052 0.2057 0.2268 0.2977 0.5114 0.4240 0.2838 0.4264 0.1303 0.1458 0.4743 1.3178 0.1922 0.7749 0.7143 0.3774 0.2375 0.7641 0.7644 0.9179 0.3746 1.0332 1.2253 0.2932 0.2867 1.7776 1.7832 1.0824 1.4448 1.9979 0.8198 3.7903 2.5399 1.1948 1.2305 1.4030 2.8877 3.0832 2.9295 2.7454 2.0665 2.2358 1.6755 2.3424 1.6059 2.4314 2.1267 1.2931 1.7168 1.3082 1.0886 1.1977 1.1499 1.1792 2.6535 1.4557 1.8744 1.3915 2.8517 2.2317 1.3824 2.3375 1.7561 2.0705 3.4422 3.7271 1.8257 2.2870 3.5866 5.4003 11.6588 2.1578 2.6832 4.4805 5.8543 5.5473 5.5712 5.6180 5.6977 5.7693 6.4567 6.8236 7.0036 7.5346 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