Gaussian 09 GINC-KIMIK2019 CBGUSER 000147053 EM64L-G09RevD.01 20-Jul-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 216.15129999999988 1 1 AuxInfo=1/0/N:11,17,15,13,16,10,7,12,5,6,9,14,8,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32O1ONNCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s1s5;s8;s4s7;s4;s9;s9;s2s12;s13;s14s15;s2;s5;s5;s6;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2041.inp" -scrdir="/scratch/" chk=000147053.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147053 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 17 8 14 17 5 6 7 6 10 11 8 18 19 20 10 21 9 12 13 22 23 24 25 14 26 15 27 16 16 28 29 30 31 32 1.2475 1.361 1.4269 1.4592 1.3305 1.3675 1.3371 1.3741 1.4477 1.5336 1.0951 1.0951 1.079 1.3663 1.073 1.4544 1.3949 1.3951 1.073 1.0933 1.0934 1.0935 1.395 1.0873 1.3946 1.0853 1.3948 1.3949 1.0862 1.0847 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 6 6 10 3 3 3 8 8 18 3 3 4 3 3 10 1 1 5 8 8 12 4 4 7 4 4 4 23 23 24 9 9 14 9 9 15 2 2 12 13 13 16 14 14 15 2 2 2 30 30 31 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 7 7 10 11 11 8 18 19 18 19 19 4 20 20 10 21 21 5 9 9 12 13 13 7 22 22 23 24 25 24 25 25 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29 30 31 32 31 32 32 117.0796 124.5124 125.2228 110.2648 109.4686 124.9258 125.6055 111.4611 108.2805 107.795 109.7893 109.5716 109.9074 107.1827 126.5529 126.2643 106.3467 118.8179 134.8353 119.3143 120.8376 119.848 120.0061 120.0006 119.9933 106.7372 118.3505 134.9123 110.0885 109.2513 109.2325 109.2031 109.2181 109.8357 120.0007 121.0763 118.923 120.0053 122.5244 117.4702 120.0153 119.9894 119.9953 120.0 119.9711 120.029 120.0054 123.8499 116.1447 111.5502 111.5543 107.1696 112.2764 106.9669 106.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 6 6 6 7 7 7 5 5 7 7 5 5 6 6 10 10 11 11 6 6 11 11 6 6 6 10 10 10 3 3 18 18 19 19 3 3 21 21 1 1 5 5 8 8 13 13 8 8 12 12 9 9 26 26 9 9 27 27 2 2 12 12 13 13 28 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 12 16 30 31 32 8 18 19 8 18 19 4 20 4 20 10 21 10 21 3 20 3 20 7 22 7 22 23 24 25 23 24 25 1 9 1 9 1 9 4 22 4 22 12 13 12 13 14 26 14 26 15 27 15 27 2 16 2 16 16 28 16 28 15 29 15 29 14 29 14 29 179.9426 -0.0071 63.2478 -63.2083 -179.9824 90.0118 -149.1254 -30.267 -89.9969 30.866 149.7243 -179.9937 -0.0932 0.0138 179.9143 -179.9994 0.1107 -0.007 -179.8969 -0.0153 -179.9162 179.9493 0.0485 0.0111 179.955 -179.9533 -0.0094 0.479 120.3926 -119.4413 -179.5619 -59.6484 60.5178 0.007 179.966 -119.9693 59.9897 119.2348 -60.8062 -0.0025 -179.9328 179.8616 -0.0688 -0.0318 179.9618 -179.9901 0.0034 179.9802 0.0052 -0.0133 -179.9884 -179.9861 0.0315 0.0074 -179.9749 -179.9445 0.0051 0.031 179.9807 0.0067 -179.9976 179.9899 -0.0144 179.9587 -0.0518 0.009 179.9985 -0.0149 179.9948 179.9894 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7489 LenP2D= 24488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 83 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00344 0.00833 0.01177 0.01255 0.01307 0.01592 0.01910 0.01929 0.02128 0.02148 0.02156 0.02157 0.02158 0.02159 0.02163 0.02173 0.02195 0.02286 0.02418 0.03379 0.04179 0.04521 0.05424 0.06741 0.07619 0.07731 0.09456 0.09772 0.10766 0.12860 0.13344 0.14963 0.15945 0.15970 0.15999 0.16001 0.16003 0.16014 0.16036 0.16054 0.16101 0.16173 0.16220 0.20702 0.22268 0.22859 0.23316 0.23564 0.23743 0.23984 0.24201 0.24750 0.25495 0.25548 0.28186 0.30253 0.32252 0.34008 0.34209 0.34245 0.34345 0.34390 0.34422 0.34428 0.34627 0.35061 0.35144 0.35265 0.35538 0.35927 0.36218 0.36703 0.36857 0.37388 0.38682 0.41312 0.42303 0.42736 0.44950 0.46134 0.46519 0.46661 0.46774 0.48861 0.50235 0.55518 0.56976 0.57561 0.61106 RFO step: Lambda=-2.81566385D-08. 1 2 0.00054962 0.00000022 0.00000034 0.00000031 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 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 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 2.38931 2.62364 2.78353 2.78171 2.58126 2.65700 2.57490 2.65569 2.79624 2.95878 2.08099 2.08948 2.04701 2.61432 2.05123 2.79595 2.67937 2.69908 2.05123 2.07851 2.08126 2.08152 2.67230 2.06716 2.65785 2.06882 2.68805 2.67242 2.06842 2.06677 2.09019 2.09015 2.07569 2.06688 2.18429 2.19815 1.89642 1.90005 2.19274 2.19017 1.94216 1.88568 1.92073 1.93451 1.89856 1.88130 1.88917 2.19880 2.19509 1.87049 2.13917 2.27352 2.06943 2.16283 2.05051 2.05015 2.13780 2.09521 1.86853 2.13910 2.27556 1.91133 1.91699 1.91621 1.90302 1.90121 1.91493 2.09801 2.09803 2.08714 2.08115 2.12653 2.07547 2.01258 2.18047 2.09013 2.11245 2.09231 2.07843 2.08941 2.11005 2.08373 1.93774 1.93749 1.82871 1.92461 1.91649 1.91664 3.13893 -0.00300 1.07754 -1.06993 -3.13781 0.90568 3.03315 -1.20018 -2.12465 0.00282 2.05267 -3.06215 0.06331 -0.01557 3.10989 3.05726 -0.08755 0.01163 -3.13318 0.01352 -3.11198 3.13278 0.00727 -0.00621 3.13518 -3.12551 0.01588 0.06284 2.15222 -2.02385 -3.10471 -1.01533 1.09179 -0.21687 2.95475 -2.31574 0.85588 1.90198 -1.20959 -0.00329 3.13853 -3.14133 0.00049 0.03660 -3.09837 -3.13677 0.01144 -3.13926 0.00492 -0.00412 3.14006 3.13442 0.00131 -0.00039 -3.13350 -3.13746 0.00444 0.00156 -3.13972 0.00459 -3.13841 3.13796 -0.00505 -3.14154 -0.00048 -0.00029 3.14077 -0.00428 3.13784 3.13872 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-0.00120 -0.00121 -0.00088 -0.00083 -0.00084 -0.00010 -0.00017 0.00008 0.00002 0.00004 -0.00003 -0.00016 -0.00012 -0.00018 -0.00015 -0.00022 -0.00021 -0.00014 -0.00013 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00001 0.00008 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00008 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 2.38932 2.62364 2.78344 2.78161 2.58130 2.65699 2.57486 2.65566 2.79624 2.95880 2.08100 2.08945 2.04701 2.61429 2.05123 2.79593 2.67938 2.69907 2.05122 2.07851 2.08127 2.08151 2.67229 2.06716 2.65784 2.06882 2.68806 2.67241 2.06842 2.06676 2.09020 2.09016 2.07569 2.06688 2.18432 2.19810 1.89636 1.90006 2.19275 2.19014 1.94212 1.88562 1.92083 1.93439 1.89864 1.88136 1.88918 2.19886 2.19503 1.87053 2.13918 2.27347 2.06949 2.16281 2.05046 2.05016 2.13779 2.09521 1.86851 2.13911 2.27557 1.91133 1.91702 1.91616 1.90304 1.90120 1.91493 2.09799 2.09802 2.08717 2.08116 2.12651 2.07548 2.01260 2.18044 2.09014 2.11244 2.09231 2.07844 2.08941 2.10999 2.08378 1.93775 1.93751 1.82873 1.92456 1.91649 1.91663 3.13921 -0.00271 1.07718 -1.07025 -3.13815 0.90608 3.03333 -1.19991 -2.12334 0.00392 2.05386 -3.06172 0.06433 -0.01593 3.11012 3.05679 -0.08800 0.01195 -3.13284 0.01378 -3.11232 3.13335 0.00725 -0.00627 3.13509 -3.12588 0.01548 0.06160 2.15103 -2.02505 -3.10559 -1.01616 1.09094 -0.21697 2.95458 -2.31566 0.85589 1.90202 -1.20962 -0.00344 3.13841 -3.14151 0.00034 0.03639 -3.09857 -3.13691 0.01131 -3.13924 0.00493 -0.00411 3.14006 3.13442 0.00137 -0.00038 -3.13342 -3.13748 0.00443 0.00155 -3.13973 0.00458 -3.13841 3.13788 -0.00511 -3.14153 -0.00050 -0.00028 3.14075 -0.00427 3.13788 3.13870 -0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.002054 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.924345e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 17 8 14 17 5 6 7 6 10 11 8 18 19 20 10 21 9 12 13 22 23 24 25 14 26 15 27 16 16 28 29 30 31 32 1.2644 1.3884 1.473 1.472 1.3659 1.406 1.3626 1.4053 1.4797 1.5657 1.1012 1.1057 1.0832 1.3834 1.0855 1.4796 1.4179 1.4283 1.0855 1.0999 1.1014 1.1015 1.4141 1.0939 1.4065 1.0948 1.4225 1.4142 1.0946 1.0937 1.1061 1.1061 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 6 6 6 10 3 3 3 8 8 18 3 3 4 3 3 10 1 1 5 8 8 12 4 4 7 4 4 4 23 23 24 9 9 14 9 9 15 2 2 12 13 13 16 14 14 15 2 2 2 30 30 31 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 7 7 10 11 11 8 18 19 18 19 19 4 20 20 10 21 21 5 9 9 12 13 13 7 22 22 23 24 25 24 25 25 14 26 26 15 27 27 12 16 16 16 28 28 15 29 29 30 31 32 31 32 32 118.4236 125.1507 125.9449 108.6567 108.8646 125.6346 125.4873 111.2778 108.0417 110.0498 110.8393 108.7796 107.7906 108.2414 125.9821 125.7694 107.1709 122.5657 130.2631 118.5696 123.9208 117.4854 117.4652 122.4868 120.0469 107.059 122.5612 130.3798 109.5109 109.8354 109.7908 109.0352 108.9313 109.7174 120.2069 120.2085 119.5845 119.241 121.8415 118.9158 115.3124 124.9319 119.7557 121.0342 119.8806 119.0851 119.7144 120.8967 119.3889 111.024 111.0101 104.7773 110.2721 109.8069 109.8155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 6 6 6 7 7 7 5 5 7 7 5 5 6 6 10 10 11 11 6 6 11 11 6 6 6 10 10 10 3 3 18 18 19 19 3 3 21 21 1 1 5 5 8 8 13 13 8 8 12 12 9 9 26 26 9 9 27 27 2 2 12 12 13 13 28 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 17 17 17 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 12 16 30 31 32 8 18 19 8 18 19 4 20 4 20 10 21 10 21 3 20 3 20 7 22 7 22 23 24 25 23 24 25 1 9 1 9 1 9 4 22 4 22 12 13 12 13 14 26 14 26 15 27 15 27 2 16 2 16 16 28 16 28 15 29 15 29 14 29 14 179.8473 -0.1717 61.7385 -61.3024 -179.7835 51.8919 173.7869 -68.765 -121.7337 0.1614 117.6095 -175.4485 3.6274 -0.8923 178.1836 175.1682 -5.016 0.6664 -179.5179 0.7749 -178.3035 179.4952 0.4167 -0.356 179.6324 -179.0786 0.9098 3.6003 123.3133 -115.9579 -177.887 -58.174 62.5548 -12.4258 169.2946 -132.6822 49.0382 108.9752 -69.3043 -0.1883 179.8245 -179.9847 0.0281 2.0973 -177.5235 -179.7236 0.6556 -179.8663 0.282 -0.2359 179.9124 179.589 0.0748 -0.0223 -179.5365 -179.7632 0.2547 0.0894 -179.8927 0.2632 -179.8176 179.7917 -0.2891 -179.997 -0.0277 -0.0167 179.9526 -0.245 179.7852 179.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:11,17,15,13,16,10,7,12,5,6,9,14,8,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32O1ONNCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s1s5;s8;s4s7;s4;s9;s9;s2s12;s13;s14s15;s2;s5;s5;s6;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041860 0.000000 2.691805 7.326638 0.000000 4.105494 9.059079 2.146868 0.000000 2.404445 6.222712 1.459184 3.558538 0.000000 3.297546 8.017874 1.330460 1.337101 2.469667 0.000000 3.325324 8.048431 1.367511 2.199123 2.510196 2.213720 0.000000 1.247495 4.854756 2.473553 4.350942 1.533558 3.306819 3.342938 0.000000 2.351979 3.658644 3.827961 5.771403 2.586005 4.651982 4.688084 1.454443 0.000000 4.142503 9.101496 2.188257 1.374102 3.604482 2.213756 1.366264 4.395142 5.817319 0.000000 5.258513 10.171132 3.548329 1.447748 4.897525 2.469888 3.604436 5.615630 7.014922 2.510088 0.000000 2.794824 2.386948 4.940243 6.719288 3.865273 5.671815 5.704462 2.467822 1.394857 6.762618 7.888189 0.000000 3.603791 4.150707 4.359761 6.417302 2.917787 5.225145 5.262850 2.467922 1.395053 6.465370 7.685598 2.416052 0.000000 4.188660 1.360972 6.205807 8.053577 5.001887 6.954045 6.987227 3.746948 2.416058 8.098315 9.224762 1.394956 2.789735 0.000000 4.766454 3.658413 5.754182 7.803119 4.311608 6.594521 6.631356 3.746797 2.416018 7.851539 9.051842 2.789778 1.394649 2.416036 0.000000 4.999796 2.386542 6.546986 8.528096 5.180990 7.349597 7.384893 4.244167 2.789725 8.575411 9.744266 2.415984 2.415797 1.394848 1.394874 0.000000 6.413708 1.426875 8.575630 10.377844 7.378253 9.289504 9.320642 6.107751 4.793381 10.421569 11.503950 3.671127 4.965310 2.378291 4.103068 2.708444 0.000000 3.112937 6.449363 2.081071 4.183974 1.095081 3.282619 2.655253 2.165212 2.874065 3.926669 5.585489 4.188450 2.885044 5.185409 4.203234 5.191276 7.514994 0.000000 3.106464 6.451091 2.074882 3.865353 1.095089 2.608671 3.319166 2.162442 2.876294 4.216316 5.043287 4.188777 2.893211 5.188111 4.211794 5.197341 7.518574 1.793067 0.000000 3.588890 7.940848 2.155034 2.158407 2.819850 1.078963 3.256862 3.520091 4.700043 3.257348 2.822042 5.679473 5.210465 6.890656 6.509220 7.248235 9.169274 3.769685 2.566400 0.000000 3.529549 7.862582 2.106168 3.264336 2.737928 3.207767 1.072980 3.440641 4.613789 2.255038 4.647257 5.600161 5.118163 6.807565 6.416705 7.158723 9.087240 2.490520 3.692829 4.199598 0.000000 5.032446 9.994863 3.253812 2.107077 4.647636 3.207388 2.255674 5.385459 6.804140 1.072999 2.736430 7.692530 7.478330 9.037717 8.855857 9.555301 11.331437 4.882953 5.280564 4.199807 2.880355 0.000000 5.409716 10.101407 3.870561 2.092500 5.040705 2.589720 4.270035 5.710455 7.023812 3.387939 1.093291 7.875848 7.655218 9.164724 8.975534 9.656934 11.401429 5.851831 4.975049 2.492319 5.341988 3.780408 0.000000 6.150860 11.081867 4.125451 2.082176 5.493664 3.168103 4.004721 6.399243 7.793775 2.819811 1.093435 8.757181 8.348846 10.079319 9.726357 10.514167 12.395803 6.042830 5.607455 3.566192 4.984430 2.791720 1.782496 0.000000 5.405082 10.339271 4.122223 2.081970 5.488598 3.162770 4.006244 5.981247 7.401356 2.824911 1.093475 8.128592 8.224163 9.498595 9.580219 10.152578 11.714769 6.195251 5.765770 3.556876 4.986070 2.801476 1.782694 1.789612 0.000000 2.513620 2.611487 5.042893 6.595260 4.229449 5.674547 5.703221 2.703468 2.166483 6.634367 7.685130 1.087326 3.408598 2.143666 3.876966 3.393989 4.029558 4.676210 4.673724 5.722425 5.653672 7.495786 7.701757 8.617924 7.782800 0.000000 3.969788 5.235191 3.999407 6.060330 2.556759 4.873721 4.911901 2.727662 2.179961 6.108352 7.335023 3.415868 1.085325 3.874300 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6.917863 2.564925 0.000000 2.847045 2.367733 4.978123 6.596935 3.894115 5.414498 6.034386 2.476784 1.417860 6.939692 7.625791 0.000000 3.714020 4.229888 4.419835 6.523613 2.975058 5.325276 5.333719 2.549345 1.428292 6.547126 7.823270 2.465427 0.000000 4.260737 1.388371 6.266062 7.983583 5.058704 6.785728 7.280612 3.785695 2.455120 8.267083 9.035377 1.414121 2.844535 0.000000 4.868640 3.757300 5.823428 7.913088 4.381516 6.703881 6.704574 3.820348 2.445560 7.932565 9.191707 2.825265 1.406472 2.453063 0.000000 5.099972 2.492510 6.623043 8.564900 5.255918 7.342824 7.570387 4.312055 2.833469 8.705435 9.741766 2.453520 2.455393 1.422454 1.414186 0.000000 6.479464 1.472983 8.687638 10.295339 7.514617 9.122550 9.682801 6.192260 4.911955 10.624770 11.246814 3.725918 5.155218 2.458471 4.320020 2.906868 0.000000 3.225864 6.439916 2.093698 4.280148 1.101211 3.380255 2.639995 2.211537 2.825276 3.961702 5.730121 4.179664 2.801289 5.177737 4.139822 5.161952 7.608235 0.000000 3.076881 6.526494 2.122599 4.095546 1.105706 2.905571 3.260953 2.188315 2.937865 4.279056 5.377922 4.247113 3.041780 5.297371 4.381884 5.352641 7.726941 1.783062 0.000000 2.516087 7.331690 2.185834 2.180714 2.869302 1.083233 3.300041 3.020987 4.404328 3.298599 2.876137 5.136679 5.327910 6.501006 6.640693 7.154349 8.752379 3.900975 3.030678 0.000000 4.468041 8.529930 2.190462 3.309512 2.869232 3.281923 1.085462 4.042088 5.070989 2.243473 4.710094 6.260625 5.262571 7.389685 6.561084 7.520127 9.774451 2.499589 3.580023 4.288088 0.000000 5.404479 10.195178 3.311888 2.189785 4.706458 3.280844 2.244513 5.596305 6.958098 1.085462 2.863301 7.928183 7.532814 9.246928 8.903133 9.683684 11.579081 4.881896 5.318277 4.285045 2.788186 0.000000 4.628185 9.501174 3.959347 2.118125 5.144260 2.642717 4.341015 5.391263 6.826883 3.441831 1.099902 7.425463 7.807908 8.824134 9.136197 9.598674 10.960028 6.018366 5.390612 2.546194 5.418750 3.905464 0.000000 5.749852 10.770444 4.240974 2.123318 5.639854 3.250853 4.085546 6.284036 7.757440 2.873542 1.101357 8.561523 8.550698 9.960366 9.940965 10.586062 12.220920 6.302734 5.902057 3.655947 5.044595 2.906565 1.792471 0.000000 5.058354 9.956818 4.216438 2.122860 5.570988 3.210830 4.087419 5.841098 7.298606 2.900197 1.101495 7.887616 8.293043 9.299119 9.634268 10.093937 11.425608 6.224627 6.103503 3.584418 5.051269 2.965322 1.791424 1.801349 0.000000 2.523629 2.565834 5.056167 6.360145 4.232372 5.252105 6.118469 2.675990 2.183503 6.839179 7.230811 1.093895 3.458393 2.173424 3.919156 3.443226 4.036877 4.680924 4.679298 4.882481 6.483325 7.800127 6.963463 8.231140 7.395614 0.000000 4.078984 5.324653 4.060095 6.250887 2.621008 5.113719 4.855220 2.818537 2.210979 6.141118 7.621196 3.468374 1.094774 3.939025 2.160029 3.436687 6.222745 2.231901 2.538127 5.257087 4.677610 7.097515 7.693770 8.236346 8.170018 4.379621 0.000000 5.839318 4.652619 6.470150 8.629045 5.014418 7.443846 7.259524 4.714183 3.440821 8.550317 9.957247 3.919776 2.170287 3.440091 1.094563 2.168617 4.971373 4.625836 4.902348 7.440294 6.999008 9.492570 9.944123 10.639198 10.446734 5.013654 2.481149 0.000000 6.173847 2.786207 7.700891 9.657634 6.318057 8.433905 8.623249 5.405742 3.927049 9.779327 10.834004 3.450538 3.437780 2.194818 2.171197 1.093688 2.605214 6.170125 6.372557 8.231921 8.523983 10.748198 10.679205 11.678345 11.179977 4.354857 4.324054 2.482977 0.000000 6.868670 2.135907 8.971656 10.646382 7.720560 9.405875 10.040694 6.484955 5.149925 11.018268 11.610085 4.099686 5.216191 2.786963 4.254553 2.901255 1.106079 7.841813 7.777071 8.978341 10.141272 12.013208 11.272704 12.544585 11.882246 4.535124 6.236215 4.774307 2.409026 0.000000 6.876216 2.135718 8.913031 10.615842 7.712086 9.483289 9.793595 6.479844 5.143460 10.805398 11.650202 4.096008 5.209213 2.783713 4.249771 2.897332 1.106058 7.649278 7.992751 9.228915 9.767212 11.721276 11.459055 12.613176 11.800289 4.532911 6.230344 4.770735 2.406780 1.815083 0.000000 7.002170 2.049763 9.379747 10.840798 8.295245 9.706273 10.380955 6.886599 5.718760 11.237781 11.695386 4.416599 6.124245 3.322621 5.379717 3.973516 1.098409 8.455347 8.548346 9.283352 10.530836 12.174179 11.361991 12.705658 11.807465 4.484812 7.208029 6.064556 3.699627 1.803683 1.803761 0.000000 1.4134286 0.1741836 0.1594661 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= 191 191 191 191 191 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7473 LenP2D= 24346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.863555311736 -762.418394614714 0.445160697021 -762.844279969100 -0.425885354386 -763.066143554215 -0.221863585115 -763.075381439319 -0.009237885103 -763.089616755645 -0.014235316326 -763.090530199152 -0.000913443507 -763.090575409249 -0.000045210097 -763.090595247219 -0.000019837970 -763.090597012433 -0.000001765213 -763.090594652728 0.000002359705 -763.090592950642 0.000001702085 -763.090595198628 -0.000002247986 -763.090595224746 -0.000000026118 -763.090595257542 -0.000000032795 -763.090595264621 -0.000000007080 -763.090595264887 -0.000000000266 -763.090595264912 -0.000000000025 -763.090595264931 -0.000000000019 -763.090595265 19 7.607291325519e+02 -4.015873267870e+03 1.365195846700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.02308993e+00 -1.38381456e+00 6.18896167e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016967517 0.022784768 -0.002760300 0.012043803 0.028483762 -0.003921992 -0.030661340 -0.018398065 0.002939329 0.008886274 0.005266733 0.012899491 0.000229784 -0.003804271 0.001085753 -0.002808583 0.003734335 0.023831492 -0.006591669 -0.002762642 -0.019211717 -0.005127634 0.009294040 -0.001569750 0.005547673 -0.007902962 0.000608814 0.018018423 0.006337607 -0.011526135 0.010321301 0.004535144 0.003992123 -0.002028029 0.021303320 -0.002378543 -0.003118993 -0.023047038 0.002969526 -0.006249951 -0.004630554 0.000742727 0.003418587 -0.006399234 0.000600653 -0.004439340 -0.025950892 0.003340957 -0.022594620 0.008802008 -0.000070586 -0.001488153 -0.006253446 -0.000779799 -0.002711275 -0.006423377 0.002511557 -0.001264400 0.000366245 0.003559687 0.002522007 0.000439717 -0.011735064 0.003592079 0.000272625 -0.011883483 -0.000112151 0.000504629 0.004060554 0.006028334 -0.001454426 0.001017890 0.002969405 0.005311744 0.000479750 0.003010917 0.003847980 -0.000641085 0.005956987 -0.003926460 0.000178864 -0.002121759 -0.005061949 0.000677352 -0.005760021 0.003356487 -0.000162892 -0.001750185 -0.006704512 0.004802184 -0.002051053 -0.007633413 -0.002903520 0.001366064 0.005712098 -0.000753837 0.030661340 0.009394199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.110864280718 -763.110886106302 -0.000021825584 -763.110886132218 -0.000000025917 -763.110886169951 -0.000000037732 -763.110886209773 -0.000000039822 -763.110886211524 -0.000000001751 -763.110886211612 -0.000000000088 -763.110886211596 0.000000000016 -763.110886211608 -0.000000000012 -763.110886212 9 7.595072046076e+02 -3.984511068932e+03 1.350439912192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.889424 -18.888619 -14.243697 -14.243297 -10.146652 -10.126187 -10.107532 -10.105016 -10.103264 -10.086442 -10.073273 -10.038539 -10.034177 -10.023349 -10.019806 -10.019311 -10.016184 -1.139790 -1.087327 -1.066914 -1.027465 -0.894184 -0.884907 -0.856398 -0.817854 -0.797132 -0.791448 -0.737397 -0.730486 -0.714561 -0.696634 -0.655735 -0.651169 -0.617683 -0.603080 -0.588527 -0.582896 -0.575979 -0.571538 -0.561266 -0.552108 -0.542776 -0.536976 -0.524541 -0.511896 -0.509582 -0.501876 -0.492667 -0.486809 -0.468408 -0.462272 -0.440909 -0.436358 -0.429739 -0.424158 -0.388771 -0.383900 -0.374143 -0.343807 -0.342648 -0.299536 -0.218718 -0.202436 -0.172540 -0.142292 -0.113324 -0.087742 -0.069923 -0.058980 -0.047227 -0.046365 -0.040021 -0.029046 -0.020971 -0.005631 0.000386 0.003788 0.007181 0.010379 0.014134 0.026235 0.037500 0.041381 0.058940 0.061458 0.066038 0.071692 0.077928 0.081083 0.089451 0.092283 0.100335 0.112267 0.119714 0.130649 0.136598 0.142958 0.146999 0.157465 0.161378 0.169146 0.172022 0.177971 0.189208 0.193960 0.203454 0.209882 0.210984 0.214937 0.219608 0.231724 0.237354 0.245346 0.254707 0.261322 0.267321 0.277121 0.281306 0.285738 0.292306 0.298423 0.301076 0.307263 0.319217 0.332469 0.345233 0.357869 0.365594 0.373926 0.379234 0.407896 0.426432 0.438619 0.452210 0.475244 0.489847 0.506399 0.523447 0.535895 0.554183 0.589059 0.597268 0.620483 0.628922 0.667444 0.678302 0.686351 0.697475 0.705246 0.711867 0.724973 0.739100 0.768053 0.776327 0.787934 0.824910 0.834465 0.850013 0.870259 0.880957 0.905595 0.926167 0.935388 0.942004 0.949669 0.963432 0.969234 0.978453 1.001964 1.017305 1.023879 1.050060 1.067627 1.091600 1.131625 1.182357 1.205742 1.255029 1.300840 1.324626 1.376930 1.547109 1.686206 22.165075 22.223420 22.275543 22.380694 22.383775 22.427534 22.431954 22.435225 22.471200 22.505068 22.558554 22.606846 22.667183 31.265510 31.282405 41.413011 41.461780 29.116830 29.116228 22.045847 22.045572 15.955682 15.955569 15.955647 15.955656 15.955891 15.957217 15.956457 15.953734 15.958134 15.954493 15.955101 15.954716 15.953133 1.835948 2.583777 2.542540 2.106367 1.573577 1.636405 1.686968 1.666801 1.634512 1.730337 1.602388 1.628329 1.652475 1.491051 1.443315 1.523167 1.487165 1.345391 1.305763 1.507354 1.290537 1.455052 1.295871 1.372149 1.586053 1.419000 1.393775 1.322948 1.257616 1.200233 1.737923 1.544892 1.436000 1.404897 1.463764 1.281642 1.482946 1.723864 1.318342 1.489731 2.133459 1.562852 2.074211 1.776311 1.813296 1.954869 1.618529 1.503660 1.779482 1.780389 1.205697 1.307976 1.809878 1.722543 1.861715 1.466238 1.551807 1.297000 1.708593 1.355177 1.364327 1.241727 1.218816 0.968112 1.388946 1.306953 1.420178 1.773017 1.668204 1.283395 1.419668 1.909557 1.212316 1.388714 1.335686 1.276644 1.733906 1.731150 1.225051 1.604394 1.151822 1.670130 1.523557 1.755634 1.893155 2.053071 1.703330 1.657346 1.418282 1.513720 1.445526 2.115537 1.444846 1.446987 1.599798 1.573144 2.158131 1.935360 1.934342 2.345317 1.818685 1.668931 1.669207 1.847674 2.039527 2.018755 2.358683 2.276218 2.334141 2.190181 1.755493 2.206240 2.077249 1.846469 1.994347 2.435195 2.554955 2.290240 2.461036 3.034219 2.548171 2.180856 2.124776 2.548013 2.371865 2.208964 2.508553 2.376276 2.704311 2.536460 2.398689 2.746279 2.707192 2.685652 2.796076 2.853935 2.894845 2.831537 2.832195 2.811602 2.891679 2.934874 2.673540 2.711174 2.697094 2.764109 2.839153 2.759469 2.638983 2.628260 2.730018 2.850495 2.770291 2.727526 2.929379 2.966034 2.959756 2.736133 2.892291 2.931240 3.024170 3.371842 3.335330 3.021977 5.154665 5.384652 57.411058 57.397669 57.397336 57.400870 57.406440 57.391022 57.396449 57.403301 57.396729 57.403023 57.391352 57.397773 57.381070 80.069451 80.075082 105.844223 105.841843 7.595072046076D+02 PT17468.600S 2017-07-20T11:11:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13255 0.85913 0.97666 0.87685 1.29445 1.09019 0.97849 0.40967 0.24407 0.35295 1.13233 0.85935 0.94694 0.90074 0.99564 1.13773 1.29586 0.16817 0.34759 0.46880 1.15922 0.83107 0.83970 0.66800 1.01030 1.06243 1.01112 0.12242 0.25999 0.13642 1.15924 0.83107 0.84089 0.67491 1.00845 1.05293 1.01681 0.11033 0.26259 0.14618 1.17426 0.81413 0.73138 0.72076 0.74425 0.93024 0.98793 0.04779 0.12618 0.21080 1.17436 0.81434 0.78320 0.37509 0.81731 0.82590 0.92990 0.01172 0.11090 0.12921 1.17436 0.81428 0.76769 0.45481 0.84689 0.89515 0.85908 0.04461 0.17868 0.11079 1.17464 0.81375 0.79257 0.36134 0.93223 0.84260 0.68452 0.04263 0.05401 0.16833 1.17434 0.81391 0.75123 0.45118 0.88240 0.92473 0.81029 -0.10358 -0.26935 0.23491 1.17435 0.81429 0.76565 0.46161 0.96381 0.82974 0.81177 0.12644 0.12110 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-0.253141 -0.100671 -0.103398 -0.487723 0.028073 -0.146357 0.133375 0.329937 -0.137503 -0.592925 -0.452595 -0.340064 0.344837 -0.225923 -0.336691 -0.533269 0.267496 0.293517 0.335533 0.300622 0.301000 0.258612 0.275909 0.282002 0.301935 0.230984 0.246370 0.266256 0.232128 0.232002 0.264688 1.00000 3.52237455e+00 -1.20465556e+00 7.91929947e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9530 -3.0619 0.2013 9.4642 16.2364 -87.5480 -91.3234 6.5262 2.4927 5.7271 70.4481 -33.3363 -37.1118 6.5262 2.4927 5.7271 126.1974 1.9036 -21.6768 3.5649 76.6366 1.3221 39.9453 5.6627 -12.2731 18.1595 -3766.9455 -782.4995 -269.5043 200.2516 31.7533 92.1736 -79.2959 12.4347 -79.7024 -1183.4958 -1160.2712 -181.2805 73.9512 14.3572 5.9848 0 -763.1108862 4.118E-9 1.145E-5 52.3764027,-24.7847219,-27.5916808,4.8520932,1.85325,4.2579403 C01 [X(C13H15N2O2)] 3.4782403 -1.1595486 -0.0932992 @ -0.000011904 0.000018557 -0.000001066 -0.000025525 -0.000001332 -0.000013451 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0.000004230 -0.000001482 -0.000005995 -0.000000073 -0.000003565 -0.000003297 -0.000001595 0.000000090 -0.000000208 0.000000440 216.15129999999988 AuxInfo=1/0/N:11,17,15,13,16,10,7,12,5,6,9,14,8,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32O1ONNCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s1s5;s8;s4s7;s4;s9;s9;s2s12;s13;s14s15;s2;s5;s5;s6;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000147053 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 1 1 AuxInfo=1/0/N:11,17,15,13,16,10,7,12,5,6,9,14,8,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32O1ONNCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s1s5;s8;s4s7;s4;s9;s9;s2s12;s13;s14s15;s2;s5;s5;s6;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20419.inp" -scrdir="/scratch/" chk=000147053-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 000147053 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000070 0.000027 0.054249 0.011243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.4531308511 200 468 200 61 61 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 32 32 32 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 0 216.15129999999988 AuxInfo=1/0/N:11,17,15,13,16,10,7,12,5,6,9,14,8,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32O1ONNCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s1s5;s8;s4s7;s4;s9;s9;s2s12;s13;s14s15;s2;s5;s5;s6;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.032290 0.000000 2.730241 7.338412 0.000000 3.842853 8.862497 2.210794 0.000000 2.437936 6.247234 1.472015 3.632888 0.000000 2.744873 7.706809 1.365944 1.362576 2.519496 0.000000 3.853389 8.358069 1.406026 2.242659 2.563900 2.251993 0.000000 1.264369 4.841225 2.508199 4.260970 1.565719 3.058514 3.658242 0.000000 2.423960 3.681940 3.858248 5.733224 2.603623 4.519518 4.909174 1.479554 0.000000 4.409073 9.237806 2.244841 1.405329 3.671644 2.251631 1.383436 4.562768 5.947040 0.000000 4.786192 9.786199 3.644711 1.479706 5.004686 2.528931 3.676575 5.441504 6.917863 2.564925 0.000000 2.847045 2.367733 4.978123 6.596935 3.894115 5.414498 6.034387 2.476784 1.417860 6.939693 7.625791 0.000000 3.714021 4.229888 4.419835 6.523613 2.975059 5.325277 5.333720 2.549345 1.428293 6.547127 7.823270 2.465427 0.000000 4.260736 1.388371 6.266062 7.983582 5.058704 6.785728 7.280612 3.785694 2.455120 8.267083 9.035376 1.414120 2.844535 0.000000 4.868640 3.757300 5.823428 7.913087 4.381517 6.703881 6.704574 3.820348 2.445561 7.932565 9.191707 2.825265 1.406472 2.453062 0.000000 5.099972 2.492510 6.623043 8.564899 5.255918 7.342824 7.570387 4.312054 2.833469 8.705434 9.741765 2.453520 2.455393 1.422454 1.414185 0.000000 6.479464 1.472983 8.687637 10.295338 7.514617 9.122550 9.682801 6.192260 4.911955 10.624770 11.246813 3.725918 5.155218 2.458471 4.320020 2.906868 0.000000 3.225864 6.439916 2.093698 4.280147 1.101211 3.380255 2.639995 2.211537 2.825276 3.961702 5.730121 4.179664 2.801290 5.177737 4.139822 5.161952 7.608235 0.000000 3.076881 6.526494 2.122599 4.095545 1.105706 2.905572 3.260953 2.188315 2.937864 4.279056 5.377921 4.247113 3.041780 5.297371 4.381884 5.352641 7.726941 1.783062 0.000000 2.516087 7.331690 2.185833 2.180714 2.869301 1.083233 3.300040 3.020986 4.404328 3.298599 2.876137 5.136679 5.327910 6.501005 6.640693 7.154349 8.752378 3.900974 3.030677 0.000000 4.468041 8.529930 2.190463 3.309512 2.869232 3.281923 1.085462 4.042089 5.070989 2.243473 4.710094 6.260626 5.262572 7.389685 6.561085 7.520127 9.774452 2.499589 3.580024 4.288088 0.000000 5.404479 10.195178 3.311888 2.189784 4.706458 3.280843 2.244513 5.596305 6.958098 1.085462 2.863300 7.928183 7.532815 9.246928 8.903133 9.683684 11.579081 4.881896 5.318277 4.285045 2.788187 0.000000 4.628185 9.501174 3.959347 2.118126 5.144260 2.642717 4.341014 5.391263 6.826883 3.441830 1.099901 7.425463 7.807908 8.824134 9.136197 9.598673 10.960028 6.018366 5.390612 2.546194 5.418750 3.905463 0.000000 5.749852 10.770443 4.240974 2.123319 5.639853 3.250853 4.085545 6.284036 7.757439 2.873542 1.101357 8.561523 8.550698 9.960366 9.940965 10.586062 12.220920 6.302734 5.902057 3.655947 5.044595 2.906564 1.792471 0.000000 5.058354 9.956817 4.216438 2.122860 5.570987 3.210829 4.087419 5.841098 7.298606 2.900197 1.101494 7.887616 8.293043 9.299119 9.634267 10.093937 11.425608 6.224627 6.103503 3.584417 5.051269 2.965321 1.791424 1.801348 0.000000 2.523630 2.565833 5.056167 6.360145 4.232372 5.252106 6.118469 2.675990 2.183504 6.839179 7.230811 1.093895 3.458393 2.173424 3.919156 3.443226 4.036876 4.680925 4.679298 4.882481 6.483326 7.800127 6.963463 8.231140 7.395614 0.000000 4.078984 5.324653 4.060095 6.250887 2.621008 5.113720 4.855220 2.818537 2.210979 6.141118 7.621196 3.468374 1.094774 3.939025 2.160029 3.436686 6.222744 2.231901 2.538127 5.257086 4.677611 7.097516 7.693770 8.236346 8.170018 4.379621 0.000000 5.839318 4.652619 6.470151 8.629045 5.014419 7.443847 7.259525 4.714184 3.440822 8.550317 9.957247 3.919776 2.170287 3.440091 1.094563 2.168616 4.971373 4.625837 4.902349 7.440294 6.999008 9.492570 9.944124 10.639199 10.446734 5.013654 2.481149 0.000000 6.173847 2.786207 7.700891 9.657633 6.318057 8.433905 8.623249 5.405742 3.927049 9.779326 10.834004 3.450538 3.437780 2.194818 2.171197 1.093688 2.605214 6.170125 6.372557 8.231921 8.523983 10.748198 10.679205 11.678345 11.179976 4.354857 4.324053 2.482977 0.000000 6.868671 2.135907 8.971656 10.646382 7.720560 9.405876 10.040695 6.484955 5.149926 11.018268 11.610085 4.099686 5.216191 2.786964 4.254552 2.901256 1.106079 7.841814 7.777071 8.978341 10.141272 12.013208 11.272704 12.544585 11.882246 4.535124 6.236215 4.774307 2.409026 0.000000 6.876216 2.135718 8.913031 10.615842 7.712086 9.483289 9.793595 6.479844 5.143460 10.805398 11.650202 4.096008 5.209213 2.783714 4.249771 2.897333 1.106057 7.649278 7.992751 9.228915 9.767213 11.721276 11.459055 12.613176 11.800289 4.532911 6.230344 4.770735 2.406781 1.815083 0.000000 7.002170 2.049764 9.379747 10.840798 8.295245 9.706273 10.380955 6.886599 5.718760 11.237781 11.695386 4.416598 6.124245 3.322621 5.379716 3.973517 1.098409 8.455348 8.548346 9.283351 10.530836 12.174179 11.361991 12.705658 11.807465 4.484811 7.208028 6.064556 3.699626 1.803683 1.803760 0.000000 C13H15N2O2(1+) 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 0 216.15129999999988 AuxInfo=1/0/N:11,17,15,13,16,10,7,12,5,6,9,14,8,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1/rA:32O1ONNCC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s3;s1s5;s8;s4s7;s4;s9;s9;s2s12;s13;s14s15;s2;s5;s5;s6;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4134288 0.1741836 0.1594661 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= 8778 NPrTT= 44953 LenC2= 7473 LenP2D= 24346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.896977581941 -762.673956743425 0.223020838515 -762.918807726463 -0.244850983038 -763.012553257838 -0.093745531375 -763.087184372685 -0.074631114846 -763.107319564701 -0.020135192016 -763.110287017261 -0.002967452560 -763.110745931369 -0.000458914109 -763.110807162218 -0.000061230849 -763.110812426809 -0.000005264591 -763.110855962195 -0.000043535387 -763.110855638211 0.000000323984 -763.110856234591 -0.000000596380 -763.110856279491 -0.000000044900 -763.110856292921 -0.000000013429 -763.110856294825 -0.000000001904 -763.110856294908 -0.000000000084 -763.110856294910 -0.000000000002 -763.110856294935 -0.000000000025 -763.110856295 19 7.595073739283e+02 -3.984511541361e+03 1.350440180287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084796. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 5.02D+02 1.22D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 1.36D+02 3.28D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 7.75D-01 1.05D-01. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 3.25D-04 2.37D-03. 65 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 3.40D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 2.19D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 6.88D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.137 -8.314 152.325 4.940 1.020 88.570 408.484 -36.493 342.816 12.932 -1.706 148.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1724.300S 2017-07-20T11:19:15.000+02:00 -18.88942 -18.88862 -14.24369 -14.24329 -10.14665 -10.12618 -10.10752 -10.10501 -10.10326 -10.08644 -10.07328 -10.03854 -10.03418 -10.02335 -10.01981 -10.01931 -10.01618 -1.13978 -1.08732 -1.06692 -1.02746 -0.89418 -0.88490 -0.85639 -0.81785 -0.79713 -0.79145 -0.73740 -0.73049 -0.71456 -0.69663 -0.65573 -0.65117 -0.61768 -0.60308 -0.58852 -0.58289 -0.57598 -0.57154 -0.56127 -0.55211 -0.54278 -0.53697 -0.52454 -0.51190 -0.50958 -0.50188 -0.49266 -0.48681 -0.46841 -0.46227 -0.44091 -0.43636 -0.42974 -0.42416 -0.38877 -0.38390 -0.37414 -0.34381 -0.34264 -0.29954 -0.21872 -0.20243 -0.17254 -0.14229 -0.11332 -0.08773 -0.06992 -0.05897 -0.04723 -0.04636 -0.04002 -0.02905 -0.02096 -0.00563 0.00039 0.00379 0.00718 0.01037 0.01414 0.02626 0.03750 0.04138 0.05894 0.06146 0.06604 0.07171 0.07793 0.08109 0.08945 0.09229 0.10034 0.11228 0.11972 0.13065 0.13661 0.14297 0.14698 0.15749 0.16141 0.16916 0.17204 0.17798 0.18922 0.19399 0.20346 0.20988 0.21099 0.21493 0.21960 0.23173 0.23737 0.24534 0.25471 0.26133 0.26731 0.27713 0.28133 0.28574 0.29231 0.29843 0.30108 0.30727 0.31922 0.33248 0.34525 0.35788 0.36561 0.37393 0.37923 0.40790 0.42643 0.43862 0.45221 0.47524 0.48985 0.50640 0.52345 0.53590 0.55417 0.58906 0.59727 0.62050 0.62892 0.66745 0.67831 0.68636 0.69748 0.70525 0.71187 0.72497 0.73910 0.76807 0.77633 0.78795 0.82491 0.83448 0.85001 0.87026 0.88096 0.90561 0.92618 0.93540 0.94201 0.94968 0.96344 0.96923 0.97843 1.00197 1.01731 1.02388 1.05006 1.06762 1.09160 1.13163 1.18237 1.20576 1.25504 1.30084 1.32463 1.37693 1.54712 1.68620 22.16508 22.22343 22.27555 22.38070 22.38378 22.42753 22.43196 22.43523 22.47121 22.50507 22.55856 22.60685 22.66718 31.26552 31.28241 41.41302 41.46178 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.215042 -0.253116 -0.100609 -0.103345 -0.487624 0.028025 -0.146445 0.133384 0.330021 -0.137501 -0.592965 -0.452565 -0.340175 0.344669 -0.225916 -0.336543 -0.533232 0.267479 0.293487 0.335522 0.300643 0.300983 0.258613 0.275920 0.282012 0.301911 0.231003 0.246365 0.266238 0.232116 0.232002 0.264683 1.00000 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 O O N N C C C C C C C C C C C C C -0.215042 -0.253116 -0.100609 -0.103345 0.073341 0.363548 0.154199 0.133384 0.330021 0.163482 0.223581 -0.150653 -0.109171 0.344669 0.020449 -0.070305 0.195569 1.00000 3.49791671e+00 1.07288331e+00 -2.56418683e-01 2.55137175e+02 -8.31372671e+00 1.52324635e+02 4.93972207e+00 1.02002622e+00 8.85698588e+01 -12.7801 -0.0008 -0.0006 0.0002 2.1134 3.2878 26.2011 32.4899 49.8041 1 2 3 4 5 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