Gaussian 09 GINC-KIMIK2106 CBGUSER 000158379 EM64L-G09RevD.01 2-Sep-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 268.14149999999984 0 1 AuxInfo=1/0/N:18,16,14,17,13,15,12,11,20,19,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,6.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NNN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s6;s2s10;s3s11;s1s12;s4s13;s6;s6;s15;s16s17;s5s7s15;s8s9s17;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5960.inp" -scrdir="/scratch/" chk=000158379.chk nprocshared=8 mem=21GB #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 000158379 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 16 16 16 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 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 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 10 13 11 28 12 29 14 31 19 10 15 16 8 19 32 20 20 33 34 11 21 12 22 13 23 14 24 25 26 17 19 18 27 18 20 30 1.4405 1.4464 1.4131 0.9723 1.4276 0.9726 1.4169 0.9726 1.2286 1.4612 1.3699 1.3751 1.3739 1.3912 1.0151 1.3035 1.3677 1.0143 1.0146 1.5211 1.0938 1.516 1.0961 1.5254 1.0938 1.5223 1.096 1.0944 1.0939 1.3751 1.4328 1.3801 1.0814 1.4165 1.4443 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 10 10 15 8 8 19 7 20 20 33 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 25 6 6 17 6 6 18 15 15 18 16 16 17 5 5 7 8 8 9 1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 29 31 15 16 16 19 32 32 20 33 34 34 6 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 17 19 19 18 27 27 18 20 20 17 30 30 7 15 15 9 17 17 108.7988 108.0142 107.3348 107.5423 126.7443 124.5061 108.7496 125.6724 114.0969 120.2307 119.866 123.2621 120.4339 116.304 109.7169 106.1619 106.2121 114.0525 107.7093 112.6887 111.8951 113.0539 108.6656 101.4748 111.3294 110.3236 109.4724 108.8084 107.8418 102.3055 113.4152 114.8141 106.4307 108.3781 106.5789 112.9444 112.3318 109.8441 108.6714 107.6988 108.3574 112.1368 111.0991 108.751 108.6085 128.5997 122.7918 108.2396 121.4872 130.2715 107.2265 118.1984 134.5751 107.1758 125.0907 127.7334 122.4214 124.6545 112.9241 125.3691 120.5473 114.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 32 8 8 32 32 7 7 33 33 34 34 1 1 1 6 6 6 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 19 19 6 6 17 17 6 6 27 27 15 15 20 20 15 15 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 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 8 8 19 19 19 19 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 6 11 21 12 14 24 10 12 22 11 13 23 13 25 26 1 11 21 1 11 21 17 19 17 19 18 27 18 27 20 20 5 15 5 15 9 17 8 17 8 17 2 12 22 2 12 22 2 12 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 18 20 18 20 5 7 5 7 17 30 17 30 16 30 16 30 8 9 8 9 -140.6108 -16.9252 103.2397 -7.4783 114.2745 -127.5527 -59.3852 54.4466 177.2796 -177.064 -66.0111 59.1149 -58.9271 62.7649 -179.7569 -147.1147 93.954 -31.915 32.8936 -86.0377 148.0933 -179.9982 0.0044 -0.0054 179.9972 179.9902 0.4135 -0.0028 -179.5795 -0.0081 -179.9931 -179.9973 0.0349 -0.0131 -179.981 -179.9967 -0.0217 179.9709 -0.0056 0.0089 -179.9675 155.0466 34.2341 -83.1356 -84.0226 155.1649 37.7951 39.1834 -81.6291 161.0011 -42.1386 -157.4244 78.3428 77.8569 -37.4289 -161.6616 -164.0456 80.6686 -43.5641 -87.1263 154.0712 29.1527 28.6421 -90.1604 144.9211 151.9381 33.1356 -91.7829 61.8664 -57.0747 -179.0086 179.5319 60.5909 -61.343 -54.209 -173.15 64.9161 0.0112 -179.9888 -179.9912 0.0088 -0.0039 179.9631 179.999 -0.0341 0.0096 -179.8887 179.5365 -0.3618 -0.0128 179.882 179.9872 -0.118 0.021 179.9987 -179.979 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 9778 LenP2D= 32032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.98D-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 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00261 0.00313 0.00595 0.00943 0.00982 0.01282 0.01436 0.01675 0.01754 0.01849 0.02014 0.02036 0.02090 0.02143 0.02198 0.02212 0.02662 0.03468 0.03537 0.03641 0.03860 0.04028 0.05097 0.05290 0.05516 0.05714 0.05873 0.06102 0.06655 0.06761 0.07218 0.07757 0.07975 0.11096 0.11696 0.12674 0.14275 0.14456 0.15259 0.15871 0.16006 0.16027 0.16092 0.16638 0.16845 0.17830 0.18818 0.19557 0.20628 0.21302 0.22900 0.23089 0.23341 0.23670 0.24918 0.25236 0.25389 0.28685 0.28900 0.30272 0.30725 0.32057 0.34053 0.34091 0.34259 0.34417 0.34511 0.34668 0.34806 0.35883 0.35902 0.36121 0.37777 0.38986 0.39872 0.40691 0.41350 0.42591 0.44577 0.45143 0.45238 0.45337 0.45576 0.46664 0.47969 0.48881 0.50122 0.50966 0.52582 0.53054 0.54088 0.55118 0.60545 0.88081 1.28357 RFO step: Lambda=-1.75034339D-07. 1 2 3 0.00124764 0.00000112 0.00000000 0.00000397 0.00000389 0.00000389 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.74807 2.85695 2.72602 1.94126 2.74436 1.89670 2.77127 1.87716 2.44668 2.82446 2.63624 2.63704 2.63660 2.63382 1.93264 2.55220 2.61338 1.91642 1.92182 2.96111 2.08858 2.95013 2.09623 2.89770 2.09634 2.89990 2.08277 2.10186 2.08542 2.68635 2.73160 2.64783 2.05216 2.71182 2.73649 2.05700 1.91780 1.89775 1.83006 1.87409 2.18653 2.20503 1.89102 2.26671 1.97987 2.03658 2.02490 2.11578 2.07597 2.09110 1.89558 1.87970 1.90977 1.97128 1.88184 1.92503 1.97025 1.87585 1.95551 1.81259 1.91114 1.93316 1.91081 1.91034 1.92870 1.82299 1.93395 1.95412 1.84822 1.87516 1.84083 2.01446 1.93469 1.93874 1.93039 1.92793 1.85292 1.92574 1.92801 1.89738 1.88747 2.25949 2.13609 1.90971 2.10516 2.26808 1.87238 2.06594 2.34475 1.86415 2.18137 2.23765 2.09756 2.23724 1.94834 2.04240 2.12343 2.11734 -2.16539 -0.02504 2.06773 -0.28728 1.87462 -2.33923 0.79925 2.78748 -1.36815 0.44986 2.43835 -1.68496 -0.60297 1.53419 -2.69495 -2.90887 1.29041 -0.84107 0.19062 -1.89329 2.25841 3.09694 -0.06270 -0.00892 3.11462 -3.10042 0.02023 0.00496 3.12561 0.01666 -3.11639 -3.11658 0.01578 0.01623 -3.13459 3.12524 -0.02249 3.11336 -0.02212 -0.00032 -3.13580 2.34519 0.31892 -1.74645 -1.84494 2.41198 0.34661 0.26212 -1.76415 2.45366 -0.53038 -2.57464 1.60130 1.56126 -0.48300 -2.59024 -2.67180 1.56712 -0.54012 -1.56761 2.64374 0.42046 0.47698 -1.59486 2.46504 2.57073 0.49890 -1.72439 0.95882 -1.17962 3.00510 3.01567 0.87723 -1.22124 -1.04627 3.09848 1.00001 0.00941 -3.11830 -3.11567 0.03980 -0.03337 3.11837 3.08791 -0.04354 0.00093 3.13693 -3.11715 0.01886 -0.00633 3.14109 3.11820 -0.01757 -0.00381 3.13138 -3.12688 0.00831 -0.00003 -0.00001 0.00001 -0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00005 0.00004 -0.00007 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00011 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00006 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00006 -0.00001 -0.00011 -0.00036 -0.00009 0.00004 -0.00001 0.00001 0.00014 -0.00012 -0.00008 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00018 -0.00001 0.00009 -0.00003 0.00006 0.00002 -0.00014 0.00002 -0.00005 0.00001 -0.00003 -0.00008 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00017 0.00006 0.00000 -0.00012 0.00011 0.00004 -0.00004 0.00002 0.00002 0.00002 0.00007 0.00002 -0.00007 0.00016 -0.00002 -0.00001 -0.00004 -0.00012 0.00004 0.00025 0.00013 -0.00003 -0.00007 -0.00005 -0.00024 0.00005 -0.00011 0.00011 -0.00008 -0.00014 0.00015 -0.00008 0.00008 0.00010 0.00019 -0.00018 -0.00010 -0.00003 -0.00016 0.00010 0.00019 -0.00009 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00009 -0.00014 0.00004 0.00006 -0.00003 -0.00004 -0.00051 -0.00048 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0.00028 0.00032 -0.00005 0.00011 0.00015 0.00001 0.00017 0.00020 -0.00036 -0.00048 -0.00026 -0.00039 -0.00051 -0.00029 -0.00056 -0.00067 -0.00045 0.00078 0.00100 0.00070 0.00058 0.00081 0.00050 0.00070 0.00092 0.00062 0.00000 -0.00003 -0.00008 -0.00025 -0.00027 -0.00033 0.00001 -0.00001 -0.00007 0.00011 0.00005 0.00063 0.00057 0.00023 0.00009 -0.00041 -0.00056 0.00008 -0.00004 0.00021 0.00009 -0.00011 0.00001 -0.00004 0.00008 -0.00022 -0.00028 -0.00030 -0.00036 -0.00025 -0.00008 -0.00005 -0.00015 -0.00015 -0.00003 0.00012 -0.00001 0.00001 0.00016 -0.00019 -0.00005 -0.00003 -0.00006 -0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00009 -0.00002 -0.00009 0.00002 -0.00009 0.00001 -0.00002 -0.00008 0.00008 0.00003 -0.00001 0.00003 0.00000 0.00006 0.00047 0.00016 -0.00009 -0.00012 0.00010 0.00007 -0.00010 0.00001 0.00009 0.00007 0.00004 0.00007 -0.00007 0.00012 -0.00001 -0.00003 -0.00026 -0.00010 0.00028 0.00032 0.00003 0.00015 -0.00019 -0.00015 -0.00017 -0.00018 0.00011 0.00019 -0.00012 0.00009 -0.00011 -0.00015 0.00003 0.00000 0.00001 -0.00004 0.00014 -0.00012 -0.00014 0.00003 0.00028 0.00000 -0.00007 0.00004 -0.00011 0.00005 -0.00007 0.00011 -0.00005 -0.00004 -0.00010 0.00014 0.00000 0.00001 -0.00001 0.00020 -0.00024 0.00004 0.00004 0.00000 -0.00005 -0.00016 -0.00041 -0.00010 -0.00010 -0.00016 0.00002 -0.00192 -0.00197 -0.00208 0.00139 0.00121 0.00127 0.00316 0.00334 0.00321 0.00103 0.00112 0.00101 0.00233 0.00242 0.00231 0.00096 -0.00029 -0.00014 -0.00139 -0.00101 -0.00133 0.00010 -0.00021 0.00003 0.00052 0.00050 0.00044 0.00000 -0.00007 0.00012 0.00004 0.00082 0.00089 -0.00099 -0.00091 0.00081 0.00074 0.00111 0.00080 0.00073 0.00110 0.00070 0.00063 0.00100 -0.00107 -0.00105 -0.00089 -0.00079 -0.00077 -0.00061 -0.00116 -0.00114 -0.00098 0.00078 0.00084 0.00068 0.00055 0.00062 0.00045 0.00053 0.00060 0.00043 -0.00021 -0.00014 -0.00024 -0.00038 -0.00031 -0.00041 -0.00030 -0.00024 -0.00033 0.00012 -0.00001 0.00127 0.00114 0.00033 0.00039 -0.00108 -0.00102 -0.00003 -0.00050 0.00033 -0.00015 -0.00006 0.00044 0.00010 0.00059 -0.00061 -0.00069 -0.00078 -0.00086 2.74781 2.85687 2.72597 1.94111 2.74422 1.89667 2.77139 1.87715 2.44669 2.82461 2.63605 2.63699 2.63657 2.63376 1.93263 2.55217 2.61334 1.91643 1.92183 2.96109 2.08853 2.95014 2.09622 2.89779 2.09632 2.89981 2.08279 2.10177 2.08543 2.68632 2.73152 2.64791 2.05220 2.71181 2.73652 2.05700 1.91786 1.89822 1.83022 1.87400 2.18640 2.20512 1.89108 2.26661 1.97987 2.03667 2.02497 2.11583 2.07604 2.09103 1.89570 1.87969 1.90973 1.97102 1.88175 1.92531 1.97057 1.87588 1.95565 1.81239 1.91099 1.93299 1.91063 1.91045 1.92889 1.82286 1.93404 1.95401 1.84806 1.87518 1.84084 2.01447 1.93465 1.93888 1.93027 1.92780 1.85295 1.92602 1.92801 1.89731 1.88751 2.25938 2.13613 1.90964 2.10527 2.26803 1.87234 2.06584 2.34489 1.86415 2.18138 2.23764 2.09777 2.23700 1.94838 2.04244 2.12343 2.11729 -2.16554 -0.02544 2.06763 -0.28737 1.87446 -2.33921 0.79732 2.78550 -1.37023 0.45125 2.43955 -1.68369 -0.59981 1.53753 -2.69174 -2.90783 1.29153 -0.84006 0.19295 -1.89087 2.26072 3.09791 -0.06299 -0.00905 3.11323 -3.10142 0.01890 0.00507 3.12539 0.01668 -3.11586 -3.11607 0.01622 0.01623 -3.13466 3.12536 -0.02245 3.11418 -0.02123 -0.00131 -3.13671 2.34600 0.31967 -1.74533 -1.84414 2.41271 0.34771 0.26282 -1.76352 2.45467 -0.53145 -2.57569 1.60041 1.56047 -0.48377 -2.59086 -2.67296 1.56599 -0.54110 -1.56683 2.64459 0.42113 0.47753 -1.59423 2.46550 2.57126 0.49949 -1.72396 0.95861 -1.17976 3.00486 3.01529 0.87691 -1.22165 -1.04657 3.09824 0.99968 0.00953 -3.11831 -3.11440 0.04094 -0.03304 3.11877 3.08682 -0.04455 0.00090 3.13643 -3.11682 0.01871 -0.00638 3.14153 3.11829 -0.01698 -0.00442 3.13069 -3.12765 0.00746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000020 0.005336 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.964894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 10 13 11 28 12 29 14 31 19 10 15 16 8 19 32 20 20 33 34 11 21 12 22 13 23 14 24 25 26 17 19 18 27 18 20 30 1.4542 1.5118 1.4425 1.0273 1.4523 1.0037 1.4665 0.9933 1.2947 1.4946 1.395 1.3955 1.3952 1.3938 1.0227 1.3506 1.3829 1.0141 1.017 1.567 1.1052 1.5611 1.1093 1.5334 1.1093 1.5346 1.1022 1.1123 1.1036 1.4216 1.4455 1.4012 1.086 1.435 1.4481 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 11 12 14 10 10 15 8 8 19 7 20 20 33 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 25 6 6 17 6 6 18 15 15 18 16 16 17 5 5 7 8 8 9 1 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 29 31 15 16 16 19 32 32 20 33 34 34 6 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 14 24 14 24 24 13 25 26 25 26 26 17 19 19 18 27 27 18 20 20 17 30 30 7 15 15 9 17 17 109.882 108.733 104.8547 107.3776 125.2787 126.3388 108.3473 129.8731 113.438 116.6873 116.0185 121.2255 118.9441 119.8111 108.6086 107.6988 109.4216 112.9459 107.8216 110.296 112.8872 107.4782 112.0422 103.8536 109.5002 110.7621 109.4813 109.4542 110.5064 104.4494 110.8069 111.9629 105.8951 107.4385 105.472 115.4202 110.8496 111.0816 110.603 110.4625 106.1645 110.3367 110.4671 108.7118 108.1439 129.4591 122.3888 109.4185 120.6165 129.9517 107.2795 118.3698 134.3442 106.8079 124.9834 128.2078 120.1815 128.1845 111.6316 117.0207 121.6636 121.3147 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 10 10 10 28 28 28 29 29 29 31 31 31 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 32 8 8 32 32 7 7 33 33 34 34 1 1 1 6 6 6 21 21 21 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 23 23 23 1 1 1 12 12 12 24 24 24 6 6 19 19 6 6 17 17 6 6 27 27 15 15 20 20 15 15 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 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 8 8 19 19 19 19 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 6 11 21 12 14 24 10 12 22 11 13 23 13 25 26 1 11 21 1 11 21 17 19 17 19 18 27 18 27 20 20 5 15 5 15 9 17 8 17 8 17 2 12 22 2 12 22 2 12 22 3 13 23 3 13 23 3 13 23 1 14 24 1 14 24 1 14 24 4 25 26 4 25 26 4 25 26 18 20 18 20 5 7 5 7 17 30 17 30 16 30 16 30 8 9 8 -124.0675 -1.4345 118.472 -16.4597 107.4075 -134.0278 45.7936 159.7106 -78.389 25.7749 139.707 -96.5413 -34.5476 87.9025 -154.4091 -166.6657 73.9349 -48.1899 10.9217 -108.4777 129.3976 177.4419 -3.5925 -0.5108 178.4548 -177.6408 1.159 0.2843 179.0841 0.9543 -178.5557 -178.5668 0.9044 0.93 -179.5987 179.0631 -1.2887 178.3822 -1.2673 -0.0184 -179.6679 134.3697 18.273 -100.0641 -105.7071 138.1963 19.8591 15.0184 -101.0782 140.5846 -30.3888 -147.5162 91.7476 89.4535 -27.6739 -148.4101 -153.0829 89.7896 -30.9465 -89.8172 151.4754 24.0904 27.3289 -91.3785 141.2365 147.292 28.5846 -98.8004 54.9365 -67.587 172.1797 172.7849 50.2614 -69.9719 -59.9466 177.5298 57.2966 0.5394 -178.6657 -178.5148 2.2801 -1.9119 178.6696 176.924 -2.4944 0.0532 179.733 -178.5993 1.0805 -0.3625 179.9714 178.6595 -1.0066 -0.2182 179.4149 -179.1568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14149999999984 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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 1.13230 0.85938 0.93853 0.91290 0.96292 1.22639 1.25581 0.16136 0.41413 0.40922 1.13225 0.85951 0.94250 0.90303 1.29658 0.98953 1.18828 0.48355 0.21864 0.38740 1.13225 0.85955 0.93752 0.91218 1.09160 1.14774 1.23468 0.31561 0.39094 0.42229 1.13227 0.85955 0.94302 0.88997 1.13160 1.16804 1.17274 0.34438 0.40028 0.37505 1.13239 0.85930 0.96131 0.85559 1.19662 1.15231 1.07321 0.37861 0.30644 0.38622 1.15914 0.83095 0.83093 0.69547 0.98901 1.00219 1.12546 0.05864 0.07041 0.38264 1.15919 0.83109 0.83444 0.72439 0.95604 0.97278 1.16614 0.15415 0.17328 0.44114 1.15963 0.83047 0.87875 0.71118 1.09324 0.89287 0.95496 0.23966 -0.02949 0.28173 1.15900 0.83143 0.81418 0.73077 0.98380 0.97393 1.21504 0.21162 0.19323 0.54131 1.17439 0.81397 0.75505 0.56537 0.76770 0.86382 0.93067 -0.02108 0.15487 0.13094 1.17432 0.81399 0.74556 0.52098 0.86386 0.82072 0.92105 0.03753 0.11228 0.16783 1.17432 0.81404 0.74382 0.55187 0.94114 0.77798 0.88025 0.20010 0.02896 0.08692 1.17438 0.81394 0.74933 0.52504 0.77086 0.91010 0.90220 0.02526 0.07508 0.17141 1.17432 0.81419 0.74658 0.58561 0.97231 0.80162 0.85330 0.25603 0.07626 0.08461 1.17413 0.81390 0.75469 0.31491 0.83622 0.95426 0.88021 -0.03264 -0.00860 0.20388 1.17431 0.81414 0.76127 0.44966 0.97327 0.82011 0.82809 0.08805 0.07245 0.22646 1.17420 0.81389 0.75234 0.40260 0.92292 0.91573 0.83758 -0.05044 -0.15139 0.21823 1.17424 0.81410 0.74007 0.54557 0.89886 0.93247 0.83743 0.05228 0.15548 0.26199 1.17433 0.81405 0.79033 0.08475 0.85439 0.91530 0.80401 0.04941 0.14716 0.15922 1.17423 0.81414 0.76831 0.23071 0.90149 0.87264 0.83536 0.16728 -0.00430 0.17050 0.51269 0.16384 0.51948 0.19533 0.52172 0.22762 0.51816 0.21559 0.52215 0.28210 0.51954 0.25206 0.51486 0.22615 0.48385 0.14018 0.49341 0.14745 0.51790 0.24179 0.49239 0.15136 0.49161 0.16757 0.49401 0.17698 0.49275 0.18933 1.3324 -3.1647 1.2729 3.6621 -96.0307 -117.2692 -121.4786 20.0384 1.6140 -7.2743 15.5621 -5.6763 -9.8858 20.0384 1.6140 -7.2743 -15.2235 -14.5562 -10.8930 -75.6496 39.4872 22.8197 1.5471 -3.7420 1.1675 -3.7231 -4911.7832 -1646.6326 -362.3745 609.7860 -11.6875 130.1486 -16.0163 2.1620 -1.7364 -1121.9428 -978.3284 -363.7759 -121.8038 -27.9616 -17.5356 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 0 268.14149999999984 AuxInfo=1/0/N:18,16,14,17,13,15,12,11,20,19,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,6.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NNN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s6;s2s10;s3s11;s1s12;s4s13;s6;s6;s15;s16s17;s5s7s15;s8s9s17;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586888 0.000000 3.144355 2.581038 0.000000 2.821029 5.832077 4.880704 0.000000 4.563394 2.597757 4.900265 7.064696 0.000000 2.394960 3.463927 4.606375 4.332671 3.133240 0.000000 5.877126 4.709963 6.998040 8.010907 2.330945 3.705113 0.000000 6.551170 5.892234 8.081264 8.376049 3.665226 4.207756 1.395230 0.000000 7.048026 7.365638 9.217741 8.205073 5.553168 4.747499 3.590479 2.331019 0.000000 1.454214 2.508884 3.163685 4.019758 3.126619 1.494638 4.534597 5.347137 6.190726 0.000000 2.440403 1.442547 2.461383 4.445120 3.193225 2.552530 4.898605 5.847389 6.892615 1.566950 0.000000 2.430382 2.422986 1.452255 3.861627 4.640007 3.697286 6.443699 7.371168 8.262708 2.462511 1.561142 0.000000 1.511830 3.632533 2.437967 2.467648 5.345853 3.501924 6.872246 7.614575 8.142775 2.428114 2.446040 1.533396 0.000000 2.455817 4.675892 3.780338 1.466492 6.248911 3.921130 7.427511 7.957176 8.108219 3.360647 3.312422 2.593516 1.534562 0.000000 3.727287 3.778527 5.521088 5.688026 2.465714 1.395037 2.348916 2.834321 3.740956 2.566820 3.308313 4.720487 4.799614 5.229695 0.000000 2.807153 4.728857 5.534284 3.816707 4.455920 1.395462 4.549875 4.659975 4.484688 2.579354 3.601801 4.457158 3.861478 3.798992 2.262522 0.000000 4.615875 5.134126 6.785387 6.064732 3.736401 2.280800 2.722971 2.444226 2.468028 3.728539 4.518611 5.845053 5.714826 5.839371 1.421554 2.277158 0.000000 4.179083 5.605928 6.785313 5.046398 4.763355 2.282699 4.133382 3.836658 3.173706 3.731078 4.653393 5.705743 5.238939 5.084471 2.300437 1.401170 1.435031 0.000000 4.565409 3.448887 5.628106 6.835342 1.294728 2.568799 1.393757 2.526373 4.267269 3.179477 3.563161 5.088143 5.525112 6.187630 1.445503 3.678863 2.512313 3.686062 0.000000 6.006084 6.038345 7.968249 7.500345 4.172877 3.637369 2.328922 1.350567 1.382942 5.001396 5.665084 7.094261 7.100972 7.247100 2.464556 3.712809 1.448087 2.657301 2.884853 0.000000 2.098843 2.546861 3.287040 4.889277 2.743050 2.113441 4.373661 5.326846 6.433704 1.105231 2.208691 3.062250 3.158638 4.316791 2.787225 3.308557 4.061066 4.299819 3.031169 5.178121 0.000000 3.029885 2.124264 3.380837 4.489982 3.469132 2.575007 4.764123 5.557546 6.433421 2.201425 1.109275 2.212559 2.954821 3.315947 3.186584 3.404109 4.187907 4.289964 3.572614 5.291008 3.037759 0.000000 3.357207 2.959786 2.113859 4.128652 5.311210 4.424714 7.030962 7.919608 8.752347 3.392398 2.213176 1.109334 2.203254 2.696604 5.382088 5.061049 6.419207 6.244027 5.740078 7.631989 4.089630 2.412744 0.000000 2.095085 4.309193 2.483104 2.741529 6.091806 4.389474 7.737151 8.520103 9.066956 3.210834 3.336874 2.183819 1.102153 2.187773 5.695057 4.723921 6.631748 6.123056 6.368726 8.023620 3.687843 3.988434 2.814577 0.000000 2.767255 4.463142 4.187136 2.127950 5.835265 3.478415 6.794229 7.239953 7.328592 3.246996 3.056137 2.794980 2.185946 1.112256 4.654018 3.294014 5.154514 4.435116 5.645423 6.508120 4.322034 2.706087 2.763491 3.107955 0.000000 3.426014 5.217882 4.000644 2.066283 7.070597 4.957988 8.353049 8.919366 9.091938 4.301004 3.969117 2.942053 2.181062 1.103557 6.226514 4.867838 6.856132 6.113150 7.105355 8.238998 5.217055 3.938173 2.685598 2.519036 1.800694 0.000000 2.498789 5.133734 5.432610 2.833343 5.291681 2.161062 5.609581 5.744122 5.429007 2.847045 3.842986 4.320774 3.398313 3.101801 3.286680 1.085959 3.344277 2.257602 4.656465 4.763150 3.671099 3.712931 4.886080 4.161444 2.776090 4.165801 0.000000 3.919032 1.027272 3.474420 6.346299 1.587990 3.232023 3.780614 5.033003 6.684974 2.597176 2.021898 3.302255 4.305218 5.314973 3.193105 4.592023 4.575569 5.272713 2.571373 5.322302 2.407143 2.528176 3.906443 5.015829 5.008433 5.982542 5.186459 0.000000 3.587293 1.902334 1.003688 5.643165 4.234696 4.578463 6.448758 7.627238 8.981379 3.189743 2.347245 1.965656 3.178216 4.505730 5.266549 5.689680 6.614141 6.826161 5.124889 7.674172 3.118555 3.300370 2.579305 3.387113 4.727425 4.810949 5.776108 2.758029 0.000000 4.985251 6.654513 7.723332 5.371305 5.825677 3.327316 4.983019 4.439627 3.166717 4.726623 5.637294 6.587169 5.986371 5.618650 3.361518 2.212930 2.275192 1.088518 4.702996 3.125708 5.325299 5.206410 7.062208 6.836119 4.960897 6.605382 2.723295 6.350013 7.829371 0.000000 2.267089 5.641840 4.832379 0.993350 6.603888 3.796052 7.496285 7.851395 7.700155 3.536991 4.295375 3.918252 2.454263 2.001875 5.159927 3.270628 5.537175 4.532016 6.331928 6.978204 4.296606 4.469817 4.428525 2.709497 2.558023 2.849778 2.276407 6.037364 5.523630 4.900661 0.000000 6.620133 4.990568 7.389686 8.875793 2.512456 4.582507 1.022707 2.031680 4.359007 5.224376 5.440640 6.977819 7.556647 8.210391 3.284628 5.525816 3.744578 5.155761 2.066118 3.219298 4.938156 5.366601 7.545294 8.387201 7.598543 9.095180 6.569546 4.001405 6.728430 5.999105 8.371529 0.000000 7.015968 7.766856 9.416704 7.853885 6.180713 4.853455 4.419352 3.263022 1.014128 6.342464 7.118218 8.379660 8.095008 7.906615 4.091730 4.296470 2.686986 2.901090 4.887485 2.096449 6.692076 6.625495 8.848183 9.002884 7.136194 8.884271 5.112197 7.180248 9.285304 2.561600 7.366807 5.263056 0.000000 7.986271 8.054250 10.036719 9.215003 6.067616 5.652816 3.894345 2.508326 1.016984 7.058014 7.703435 9.124001 9.082777 9.083592 4.538772 5.481333 3.380758 4.187528 4.824554 2.075592 7.229130 7.240664 9.602392 10.011053 8.285739 10.057211 6.440415 7.307759 9.734752 4.158771 8.709656 4.475991 1.757319 0.000000 0.6175497 0.2283545 0.1739562 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= 222 223 223 223 223 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= 9782 LenP2D= 31993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.08D-03 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.03626613034 -1021.13644533291 -0.100179202575 -1021.23518907285 -0.098743739939 -1020.42323665092 0.811952421931 -1021.32014039865 -0.896903747725 -1021.38189056139 -0.061750162739 -1021.39182082331 -0.009930261922 -1021.39341001275 -0.001589189437 -1021.39351023415 -0.000100221398 -1021.39352821883 -0.000017984683 -1021.39346714619 0.000061072641 -1021.39346560017 0.000001546014 -1021.39346780773 -0.000002207560 -1021.39346776491 0.000000042826 -1021.39346788082 -0.000000115913 -1021.39346788400 -0.000000003178 -1021.39346788423 -0.000000000230 -1021.39346788423 -0.000000000002 -1021.39346788426 -0.000000000030 -1021.39346788 19 1.018489120530e+03 -5.724162732558e+03 2.017933401041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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. 5.24210797e-01 -1.24507952e+00 5.00783364e-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 8 8 8 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 -0.009797929 -0.021856152 -0.014037109 -0.009714532 0.002215101 0.026922722 -0.016610246 0.025325169 -0.007222037 0.021900742 -0.024593495 -0.010621387 0.041418696 0.059782583 -0.017492909 0.022553556 0.006127848 -0.005358904 0.001082742 -0.012443639 0.002863987 -0.044922759 0.016901287 -0.001499585 -0.033286136 -0.006886782 0.003267051 -0.017229517 -0.000598359 -0.014683772 0.000808652 0.010073012 0.000488772 0.018293043 -0.013969318 0.001792225 0.017577150 -0.002199359 0.017463906 0.000142871 0.008207789 0.003766587 -0.000269936 0.014048449 -0.003625791 0.009867829 -0.010298780 0.005020846 -0.012817078 -0.008440531 0.002787396 -0.009590761 -0.020381112 0.005271010 -0.019959151 -0.023180518 0.006449643 0.036696521 -0.025720273 0.003803926 -0.005205982 0.010787660 0.003245079 -0.002395751 -0.000785180 0.003838124 0.003435752 -0.007370781 0.009821672 0.006770006 -0.000498554 -0.003080063 -0.007530143 0.005816962 0.012804553 0.006878467 -0.000762115 0.000574396 0.002420306 -0.001897792 -0.001312478 -0.000826637 0.013984988 -0.011904366 0.011750385 0.006379064 -0.007149963 -0.001261193 -0.005749979 0.001086883 -0.013346969 -0.003264749 -0.010714128 0.000898922 0.005090862 -0.001053374 0.005329399 0.003580903 -0.001109399 -0.003060322 0.002575792 -0.000403513 0.059782583 0.014462681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.44402734048 -1021.44406296227 -0.000035621790 -1021.44406129077 0.000001671500 -1021.44406354511 -0.000002254342 -1021.44406359416 -0.000000049048 -1021.44406364055 -0.000000046392 -1021.44406364220 -0.000000001655 -1021.44406364231 -0.000000000105 -1021.44406364234 -0.000000000035 -1021.44406364 9 1.016951233020e+03 -5.686508946111e+03 1.999664664386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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 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 -18.798348 -18.766241 -18.757560 -18.757399 -18.750062 -14.088035 -14.086162 -14.045057 -14.034286 -10.029242 -10.016524 -10.006954 -9.974997 -9.971597 -9.968572 -9.966984 -9.963779 -9.958068 -9.947322 -9.931228 -0.989768 -0.980143 -0.946166 -0.938774 -0.935500 -0.926913 -0.911337 -0.868797 -0.773337 -0.765147 -0.727548 -0.722209 -0.691475 -0.636101 -0.625358 -0.606707 -0.577454 -0.566461 -0.549988 -0.531729 -0.515627 -0.499752 -0.490014 -0.471512 -0.470654 -0.457700 -0.450832 -0.437634 -0.431828 -0.426492 -0.418716 -0.409764 -0.400076 -0.395913 -0.390741 -0.382996 -0.371691 -0.363276 -0.360809 -0.345528 -0.324712 -0.301013 -0.292225 -0.285204 -0.279259 -0.270633 -0.256334 -0.244519 -0.235051 -0.232775 -0.229037 -0.225787 -0.214701 -0.194248 -0.084275 -0.053742 -0.004792 0.007582 0.026901 0.034419 0.048940 0.055739 0.064423 0.078696 0.081530 0.086172 0.091863 0.096006 0.105770 0.112585 0.121843 0.129543 0.130800 0.137668 0.140229 0.144445 0.150999 0.160516 0.176522 0.180130 0.189164 0.198379 0.202491 0.205313 0.213116 0.224569 0.228278 0.234476 0.238701 0.257358 0.261459 0.264614 0.275006 0.280234 0.293833 0.302061 0.306463 0.321642 0.323522 0.336577 0.337834 0.342258 0.351379 0.358683 0.364073 0.371841 0.375884 0.388054 0.390045 0.396871 0.398012 0.406248 0.415005 0.417924 0.436451 0.445123 0.463253 0.465566 0.474973 0.478435 0.492481 0.501916 0.504888 0.517709 0.519478 0.531087 0.543166 0.573279 0.584295 0.615524 0.623364 0.642437 0.644948 0.652153 0.666356 0.676661 0.692017 0.717760 0.741657 0.755108 0.764254 0.772217 0.795874 0.811486 0.818423 0.824756 0.833394 0.847031 0.875540 0.878294 0.905496 0.912145 0.931055 0.943350 0.954301 0.959299 0.970504 0.981763 1.001239 1.008272 1.011757 1.016900 1.042119 1.050870 1.058998 1.075702 1.093056 1.110673 1.114494 1.143826 1.156747 1.169029 1.192518 1.212125 1.231694 1.262464 1.294455 1.343799 1.371277 1.397208 1.417135 1.462277 1.554313 1.651398 1.697138 1.733814 1.766725 1.816181 22.255769 22.406564 22.467941 22.488693 22.528587 22.546475 22.589251 22.598407 22.627728 22.674503 22.745114 31.395226 31.452797 31.496538 31.526142 41.479442 41.528092 41.542528 41.558138 41.572150 29.117297 29.118870 29.117847 29.117444 29.117730 22.044390 22.045706 22.047881 22.046558 15.956899 15.959568 15.956090 15.958627 15.952187 15.957644 15.958218 15.955579 15.958903 15.952583 15.954647 2.158546 2.181900 2.365636 2.152521 2.415994 2.400344 2.643361 1.997819 1.784761 2.127517 1.715108 1.783855 1.832077 1.722321 1.726614 1.723331 1.587369 1.598040 1.592736 1.487437 1.592673 1.387874 1.490099 1.566152 1.652656 1.366962 1.742133 1.599232 1.392584 1.566404 1.639970 1.825255 1.414943 1.493279 1.579128 1.484611 1.695463 1.823157 1.403729 1.379201 2.202966 2.035688 2.217215 2.097515 2.035140 2.084555 1.880279 1.992660 1.716693 2.038741 2.258848 2.254983 2.268559 2.004317 1.969560 1.781601 1.890419 2.103302 1.606150 1.903636 1.992399 1.620835 1.598173 2.116553 2.031321 1.522258 1.311057 1.562652 1.416232 1.803529 1.941611 1.776421 1.614304 1.925513 1.792363 1.828790 1.891831 1.895946 1.950038 1.767311 1.873616 2.001092 1.847771 1.827598 1.623591 1.445932 1.566145 1.256120 1.842470 2.436592 1.791609 1.844225 1.660685 1.858290 1.788686 1.809538 1.965593 1.603061 2.051925 2.203184 2.031193 2.521732 1.839824 1.943777 1.815030 1.991106 1.739548 1.826386 1.635719 2.353353 2.251582 2.430470 1.978496 2.034074 1.800634 2.467091 2.166984 1.815984 2.079513 1.815251 2.209116 2.210933 2.069291 2.620561 2.848102 2.313578 2.092705 2.388043 2.870435 2.592677 2.322367 2.240920 2.674965 2.221320 2.310739 2.269762 2.356963 2.354657 2.521280 2.548810 2.602892 2.498165 2.650632 2.574744 2.760723 2.904727 2.613757 2.762303 2.909740 2.767635 2.797966 2.751050 2.843918 2.970058 2.864303 2.812523 2.932364 2.788519 2.960459 2.916243 2.825016 2.950832 2.914141 2.929183 2.836928 2.962491 2.905964 2.772440 2.811351 2.865094 2.956217 2.881604 2.979194 3.001977 3.145399 3.115108 2.997669 3.242668 3.015700 3.585401 3.175831 4.044540 4.074081 4.750544 5.085955 5.075846 5.311163 5.055139 57.414492 57.414238 57.404724 57.407488 57.407099 57.398192 57.398285 57.391221 57.374388 57.397648 57.389358 80.087725 80.063776 80.069466 80.062392 105.851306 105.847802 105.842860 105.842280 105.843820 1.016951233020D+03 PT12539.300S Sat Sep 2 03:25:50 2017 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 O O O 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 -0.272932 -0.401274 -0.444362 -0.416889 -0.301993 -0.144851 -0.412631 -0.013009 -0.654311 -0.135696 -0.178120 -0.199386 -0.117619 -0.364846 0.109042 -0.207791 0.164339 -0.412485 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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0.000009136 -0.000009465 -0.000002370 -0.000014751 -0.000004641 -0.000006088 0.000012219 268.14149999999984 AuxInfo=1/0/N:18,16,14,17,13,15,12,11,20,19,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,6.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NNN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s6;s2s10;s3s11;s1s12;s4s13;s6;s6;s15;s16s17;s5s7s15;s8s9s17;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000158379 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:18,16,14,17,13,15,12,11,20,19,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,6.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NNN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s6;s2s10;s3s11;s1s12;s4s13;s6;s6;s15;s16s17;s5s7s15;s8s9s17;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-877.inp" -scrdir="/scratch/" chk=000158379-Freq.chk nprocshared=8 mem=21GB #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 000158379 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 16 16 16 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 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 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| 0.000241 0.000048 0.083155 0.023489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.924125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.4489523179 228 536 228 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 268.14149999999984 AuxInfo=1/0/N:18,16,14,17,13,15,12,11,20,19,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,6.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NNN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s6;s2s10;s3s11;s1s12;s4s13;s6;s6;s15;s16s17;s5s7s15;s8s9s17;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586888 0.000000 3.144356 2.581038 0.000000 2.821029 5.832077 4.880705 0.000000 4.563394 2.597757 4.900265 7.064696 0.000000 2.394960 3.463928 4.606376 4.332671 3.133240 0.000000 5.877126 4.709963 6.998041 8.010907 2.330946 3.705113 0.000000 6.551170 5.892234 8.081265 8.376049 3.665226 4.207755 1.395229 0.000000 7.048026 7.365639 9.217742 8.205074 5.553169 4.747499 3.590478 2.331019 0.000000 1.454214 2.508883 3.163685 4.019758 3.126619 1.494639 4.534598 5.347137 6.190726 0.000000 2.440403 1.442547 2.461383 4.445120 3.193225 2.552531 4.898606 5.847389 6.892615 1.566950 0.000000 2.430382 2.422986 1.452255 3.861627 4.640006 3.697286 6.443700 7.371168 8.262708 2.462510 1.561141 0.000000 1.511830 3.632533 2.437968 2.467648 5.345853 3.501925 6.872246 7.614574 8.142775 2.428113 2.446040 1.533395 0.000000 2.455817 4.675892 3.780338 1.466493 6.248911 3.921130 7.427512 7.957177 8.108219 3.360647 3.312422 2.593516 1.534562 0.000000 3.727287 3.778528 5.521089 5.688026 2.465715 1.395037 2.348916 2.834321 3.740955 2.566820 3.308314 4.720488 4.799614 5.229696 0.000000 2.807153 4.728858 5.534285 3.816707 4.455921 1.395462 4.549875 4.659974 4.484687 2.579355 3.601801 4.457159 3.861478 3.798993 2.262522 0.000000 4.615876 5.134127 6.785388 6.064732 3.736402 2.280800 2.722971 2.444225 2.468028 3.728540 4.518612 5.845053 5.714827 5.839371 1.421553 2.277158 0.000000 4.179082 5.605928 6.785313 5.046398 4.763355 2.282698 4.133382 3.836657 3.173706 3.731078 4.653394 5.705743 5.238939 5.084471 2.300437 1.401170 1.435031 0.000000 4.565409 3.448887 5.628106 6.835342 1.294728 2.568799 1.393757 2.526373 4.267269 3.179477 3.563161 5.088143 5.525112 6.187631 1.445504 3.678864 2.512313 3.686062 0.000000 6.006084 6.038346 7.968249 7.500345 4.172878 3.637368 2.328922 1.350567 1.382941 5.001396 5.665085 7.094262 7.100972 7.247101 2.464556 3.712809 1.448087 2.657301 2.884853 0.000000 2.098843 2.546861 3.287040 4.889277 2.743050 2.113442 4.373662 5.326846 6.433705 1.105231 2.208691 3.062249 3.158637 4.316791 2.787226 3.308557 4.061066 4.299819 3.031169 5.178121 0.000000 3.029884 2.124264 3.380837 4.489982 3.469132 2.575006 4.764123 5.557547 6.433421 2.201424 1.109275 2.212559 2.954821 3.315946 3.186584 3.404109 4.187907 4.289963 3.572614 5.291008 3.037758 0.000000 3.357206 2.959785 2.113859 4.128652 5.311209 4.424714 7.030962 7.919608 8.752347 3.392397 2.213175 1.109334 2.203254 2.696604 5.382088 5.061049 6.419207 6.244026 5.740078 7.631989 4.089629 2.412743 0.000000 2.095085 4.309194 2.483104 2.741529 6.091806 4.389474 7.737152 8.520103 9.066956 3.210834 3.336874 2.183819 1.102153 2.187773 5.695058 4.723922 6.631749 6.123057 6.368726 8.023620 3.687843 3.988434 2.814577 0.000000 2.767254 4.463142 4.187137 2.127950 5.835265 3.478415 6.794229 7.239953 7.328593 3.246996 3.056137 2.794980 2.185946 1.112256 4.654018 3.294015 5.154514 4.435117 5.645423 6.508120 4.322033 2.706087 2.763491 3.107955 0.000000 3.426014 5.217882 4.000645 2.066283 7.070597 4.957988 8.353049 8.919366 9.091937 4.301003 3.969117 2.942053 2.181063 1.103557 6.226514 4.867838 6.856132 6.113150 7.105355 8.238998 5.217054 3.938172 2.685598 2.519036 1.800693 0.000000 2.498789 5.133734 5.432610 2.833343 5.291682 2.161062 5.609582 5.744122 5.429008 2.847046 3.842987 4.320774 3.398313 3.101801 3.286681 1.085960 3.344278 2.257602 4.656465 4.763151 3.671100 3.712931 4.886080 4.161444 2.776090 4.165800 0.000000 3.919032 1.027272 3.474421 6.346299 1.587990 3.232023 3.780614 5.033003 6.684974 2.597176 2.021898 3.302255 4.305218 5.314973 3.193105 4.592023 4.575568 5.272713 2.571372 5.322302 2.407143 2.528176 3.906442 5.015830 5.008433 5.982542 5.186459 0.000000 3.587293 1.902334 1.003689 5.643165 4.234695 4.578463 6.448758 7.627238 8.981379 3.189743 2.347245 1.965656 3.178216 4.505730 5.266549 5.689681 6.614141 6.826160 5.124889 7.674172 3.118554 3.300370 2.579305 3.387114 4.727425 4.810950 5.776108 2.758029 0.000000 4.985251 6.654514 7.723333 5.371306 5.825677 3.327315 4.983019 4.439627 3.166717 4.726623 5.637294 6.587169 5.986371 5.618651 3.361517 2.212930 2.275192 1.088518 4.702997 3.125708 5.325299 5.206410 7.062208 6.836120 4.960897 6.605382 2.723295 6.350012 7.829371 0.000000 2.267089 5.641840 4.832380 0.993349 6.603888 3.796053 7.496286 7.851395 7.700156 3.536992 4.295375 3.918251 2.454263 2.001875 5.159927 3.270629 5.537176 4.532016 6.331929 6.978204 4.296606 4.469817 4.428525 2.709497 2.558022 2.849777 2.276407 6.037365 5.523630 4.900662 0.000000 6.620133 4.990568 7.389686 8.875793 2.512456 4.582507 1.022707 2.031680 4.359007 5.224377 5.440640 6.977819 7.556647 8.210391 3.284628 5.525816 3.744578 5.155761 2.066118 3.219298 4.938156 5.366602 7.545293 8.387202 7.598544 9.095180 6.569547 4.001405 6.728430 5.999105 8.371530 0.000000 7.015968 7.766856 9.416704 7.853885 6.180714 4.853454 4.419352 3.263022 1.014128 6.342465 7.118219 8.379660 8.095007 7.906615 4.091729 4.296470 2.686985 2.901090 4.887485 2.096449 6.692076 6.625494 8.848182 9.002884 7.136194 8.884270 5.112197 7.180247 9.285304 2.561599 7.366807 5.263057 0.000000 7.986271 8.054250 10.036720 9.215003 6.067617 5.652815 3.894344 2.508326 1.016984 7.058015 7.703436 9.124001 9.082777 9.083592 4.538772 5.481332 3.380758 4.187528 4.824555 2.075593 7.229131 7.240665 9.602392 10.011054 8.285739 10.057211 6.440416 7.307758 9.734752 4.158771 8.709657 4.475992 1.757320 0.000000 C11H14N4O5 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 0 268.14149999999984 AuxInfo=1/0/N:18,16,14,17,13,15,12,11,20,19,10,9,8,7,6,4,3,2,5,1/CRV:1.3,2.3,4.3,6.3,9.3,10.3,13.2,19.1/rA:34OOOOO1NNN2NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s6;s2s10;s3s11;s1s12;s4s13;s6;s6;s15;s16s17;s5s7s15;s8s9s17;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s4;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6175497 0.2283544 0.1739561 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= 9782 LenP2D= 31993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.08D-03 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1021.11913166757 -1021.19949536336 -0.080363695790 -1021.29112931034 -0.091633946978 -1020.41283260108 0.878296709256 -1021.36280604034 -0.949973439259 -1021.42609419369 -0.063288153352 -1021.44064169323 -0.014547499533 -1021.44373572306 -0.003094029830 -1021.44389038912 -0.000154666063 -1021.44390643527 -0.000016046154 -1021.44405966215 -0.000153226876 -1021.44405869332 0.000000968832 -1021.44406011080 -0.000001417479 -1021.44406017151 -0.000000060708 -1021.44406024105 -0.000000069546 -1021.44406024418 -0.000000003124 -1021.44406024439 -0.000000000215 -1021.44406024444 -0.000000000053 -1021.44406024446 -0.000000000014 -1021.44406024 19 1.016951341451e+03 -5.686509232982e+03 1.999664878968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 2818572288 MDV= 2477619480 LenX= 2477619480 LenY= 2477567055 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789193. 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= 1.14D-14 1.00D-09 XBig12= 4.31D+02 1.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.23D+02 3.29D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 9.71D-01 9.32D-02. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 7.00D-04 2.16D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.01D-07 2.85D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.08D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.77D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.909 6.560 181.007 5.226 4.789 90.236 388.992 15.655 387.892 23.858 15.362 152.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2149.700S Sat Sep 2 03:30:25 2017 -18.79834 -18.76624 -18.75756 -18.75740 -18.75005 -14.08802 -14.08616 -14.04506 -14.03428 -10.02924 -10.01652 -10.00695 -9.97500 -9.97158 -9.96858 -9.96698 -9.96377 -9.95807 -9.94731 -9.93122 -0.98976 -0.98014 -0.94616 -0.93877 -0.93550 -0.92691 -0.91133 -0.86880 -0.77333 -0.76515 -0.72754 -0.72221 -0.69147 -0.63610 -0.62535 -0.60671 -0.57745 -0.56646 -0.54999 -0.53173 -0.51562 -0.49975 -0.49001 -0.47151 -0.47065 -0.45770 -0.45083 -0.43763 -0.43182 -0.42649 -0.41871 -0.40976 -0.40007 -0.39591 -0.39074 -0.38299 -0.37169 -0.36328 -0.36081 -0.34553 -0.32471 -0.30101 -0.29223 -0.28520 -0.27926 -0.27063 -0.25633 -0.24452 -0.23505 -0.23277 -0.22904 -0.22579 -0.21470 -0.19425 -0.08427 -0.05374 -0.00479 0.00758 0.02690 0.03442 0.04894 0.05575 0.06443 0.07870 0.08153 0.08617 0.09186 0.09600 0.10577 0.11258 0.12184 0.12954 0.13080 0.13767 0.14023 0.14445 0.15100 0.16052 0.17652 0.18014 0.18917 0.19838 0.20250 0.20532 0.21312 0.22458 0.22829 0.23451 0.23870 0.25738 0.26146 0.26462 0.27501 0.28024 0.29384 0.30209 0.30646 0.32165 0.32353 0.33657 0.33784 0.34226 0.35137 0.35868 0.36408 0.37184 0.37592 0.38806 0.39008 0.39688 0.39801 0.40625 0.41502 0.41795 0.43645 0.44513 0.46325 0.46558 0.47498 0.47844 0.49249 0.50191 0.50489 0.51772 0.51948 0.53111 0.54317 0.57331 0.58430 0.61552 0.62336 0.64243 0.64496 0.65215 0.66636 0.67667 0.69202 0.71778 0.74166 0.75511 0.76426 0.77222 0.79589 0.81148 0.81842 0.82476 0.83339 0.84703 0.87555 0.87830 0.90550 0.91215 0.93106 0.94335 0.95431 0.95930 0.97051 0.98178 1.00123 1.00828 1.01175 1.01691 1.04212 1.05088 1.05900 1.07572 1.09307 1.11067 1.11451 1.14383 1.15676 1.16904 1.19253 1.21215 1.23170 1.26246 1.29446 1.34380 1.37128 1.39720 1.41714 1.46228 1.55432 1.65139 1.69714 1.73381 1.76672 1.81618 22.25578 22.40656 22.46795 22.48869 22.52859 22.54648 22.58926 22.59840 22.62773 22.67451 22.74512 31.39523 31.45280 31.49655 31.52614 41.47944 41.52809 41.54253 41.55814 41.57215 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 O O O 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 -0.311514 -0.484246 -0.448506 -0.445873 -0.394986 -0.186113 -0.412287 -0.050005 -0.651444 -0.094927 -0.189078 -0.130264 -0.112134 -0.314224 0.149284 -0.159401 0.178280 -0.410210 0.244469 0.100398 0.283952 0.237557 0.225023 0.287857 0.191712 0.233991 0.267776 0.392927 0.379311 0.251731 0.354848 0.353150 0.329706 0.333240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N N N N C C C C C C C C C C C -0.311514 -0.091319 -0.069195 -0.091025 -0.394986 -0.186113 -0.059137 -0.050005 0.011502 0.189025 0.048480 0.094759 0.175722 0.111479 0.149284 0.108374 0.178280 -0.158479 0.244469 0.100398 0.00000 2.09777360e+00 1.40874053e+00 5.55299661e-01 2.20908627e+02 6.55982699e+00 1.81007472e+02 5.22554670e+00 4.78914872e+00 9.02358079e+01 -0.0005 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