Gaussian 09 GINC-KIMIK2081 CBGUSER 000013298 EM64L-G09RevD.01 21-Apr-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,12,10,6,7,8,9,15,11,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s4;s5s6;s5s7;s4;;s10s11;s11;s11;s2s3;s13;s14;s16s17;s15;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15309.inp" -scrdir="/scratch/" chk=000013298.chk nprocshared=4 mem=3GB #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 000013298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 3 34 15 5 15 6 7 10 8 9 8 20 9 21 22 23 12 24 12 13 14 25 16 26 17 27 19 18 28 18 29 30 31 32 33 1.4223 0.9728 1.2311 1.3955 1.4024 1.3853 1.3854 1.4736 1.395 1.3949 1.3949 1.0854 1.395 1.0869 1.087 1.0847 1.354 1.0868 1.4545 1.395 1.3948 1.0866 1.3948 1.0859 1.3949 1.0874 1.5136 1.3948 1.0862 1.395 1.0861 1.086 1.0935 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 6 6 7 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 12 12 12 13 10 10 11 11 11 16 11 11 17 2 2 3 13 13 18 14 14 18 16 16 17 15 15 15 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 5 15 15 7 10 10 8 9 9 8 20 20 9 21 21 6 22 22 7 23 23 12 24 24 13 14 14 11 25 25 16 26 26 17 27 27 3 19 19 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 99.961 123.1811 113.6322 123.1867 121.3798 119.315 119.3052 120.0027 120.0026 119.9947 119.3134 123.2122 117.4577 119.3092 121.5315 119.1531 120.0017 121.0139 118.9822 120.0013 123.0155 116.8754 125.1913 114.0922 120.7085 119.9942 120.0103 119.9955 125.214 120.4582 114.318 120.0063 122.6925 117.2863 120.0012 121.0906 118.9082 125.4258 118.6681 115.9059 119.9988 120.0469 119.9535 119.9979 120.0158 119.9864 120.0004 120.0041 119.9954 110.124 110.0803 109.6038 110.1199 108.415 108.4585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 1 1 15 15 1 1 5 5 7 7 10 10 6 6 10 10 6 6 7 7 3 3 9 9 3 3 8 8 4 4 20 20 4 4 21 21 4 4 24 24 13 13 14 14 12 12 14 14 12 12 13 13 11 11 26 26 11 11 27 27 2 2 2 3 3 3 13 13 28 28 14 14 29 29 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 3 3 5 5 5 5 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 5 15 8 9 8 9 2 19 2 19 8 20 8 20 9 21 9 21 12 24 12 24 6 22 6 22 7 23 7 23 5 22 5 22 5 23 5 23 11 25 11 25 10 25 10 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 31 32 33 31 32 33 17 30 17 30 16 30 16 30 82.0741 -97.9271 29.995 -149.93 -150.0036 30.0714 179.8501 -0.0025 -0.1512 179.9963 0.0067 178.4779 -179.9834 -1.5123 -0.0028 179.0883 179.9874 -0.9215 -19.9968 161.0365 160.0128 -18.9539 -179.917 0.6404 0.008 -179.4346 179.921 3.8156 -0.004 -176.1094 -0.0093 179.4446 -178.5679 0.8861 0.0013 176.3405 -179.1115 -2.7724 179.0617 -2.1484 -2.0354 176.7545 -19.9883 161.1563 159.9989 -18.8565 -179.9922 -1.4355 0.0206 178.5773 -179.9989 -0.0874 -0.0117 179.8998 -0.0161 179.6623 -178.6493 1.0291 -0.0017 -179.9938 -179.9152 0.0927 119.9393 -118.4589 0.7536 -60.1976 61.4042 -179.3834 0.0026 179.9211 -179.6761 0.2424 0.0063 -179.9122 179.9984 0.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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= 10440 NPrTT= 53745 LenC2= 8454 LenP2D= 27309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.72D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00256 0.00808 0.01111 0.01309 0.01449 0.01671 0.01899 0.01904 0.01935 0.02053 0.02074 0.02130 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02170 0.02176 0.02217 0.02221 0.02251 0.02286 0.02650 0.03613 0.07078 0.07226 0.15236 0.15676 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16051 0.16077 0.16154 0.16379 0.17743 0.21923 0.21994 0.22002 0.22021 0.22314 0.22600 0.23442 0.24161 0.24458 0.24971 0.25038 0.25131 0.25834 0.29834 0.32015 0.34302 0.34396 0.34452 0.35003 0.35132 0.35161 0.35198 0.35221 0.35263 0.35271 0.35279 0.35332 0.35360 0.35458 0.35876 0.38216 0.40101 0.41944 0.42162 0.42502 0.43141 0.43937 0.45211 0.46226 0.46472 0.46485 0.46528 0.46880 0.47591 0.48250 0.51520 0.53013 0.54663 0.55254 0.89128 RFO step: Lambda=-3.37735473D-08. 1 2 0.00119518 0.00000079 0.00000051 0.00000003 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 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 D72 D73 D74 D75 D76 2.75158 1.88918 2.39060 2.71032 2.66791 2.69379 2.69203 2.77560 2.68995 2.68857 2.65272 2.06978 2.65701 2.07323 2.06494 2.05983 2.59171 2.07754 2.78051 2.69724 2.69467 2.07822 2.66099 2.07043 2.66498 2.07394 2.87315 2.67769 2.07120 2.67192 2.07078 2.07024 2.08403 2.08804 2.07865 1.83549 2.00933 2.00737 2.25238 2.04097 2.16224 2.07995 2.07659 2.12425 2.08213 2.12184 2.09561 2.06567 2.13941 2.07650 2.06728 2.10023 2.08558 2.09692 2.08170 2.09012 2.11120 2.21416 2.00005 2.06897 2.15631 2.07160 2.05527 2.21422 2.06910 1.99987 2.11045 2.09402 2.07872 2.11802 2.07660 2.08856 2.10922 2.15197 2.02193 2.10361 2.08878 2.09079 2.09615 2.09187 2.09517 2.08287 2.09931 2.10101 1.94365 1.94762 1.87715 1.86924 1.92107 1.90523 1.41717 -1.88758 0.11431 -3.00457 -2.83659 0.32771 -3.05334 0.09910 -0.10226 3.05018 -0.00810 3.12073 3.13906 -0.01530 0.01049 -3.13217 -3.13639 0.00413 -0.02739 3.11561 3.11988 -0.02030 -3.10817 0.06593 0.01127 -3.09782 3.10987 -0.05130 -0.00894 3.11308 -0.00257 3.10631 -3.13161 -0.02273 -0.00208 -3.12385 3.14058 0.01880 3.13978 -0.00343 -0.00328 3.13670 -0.00469 3.13846 3.13675 -0.00328 3.14061 -0.00188 -0.00083 3.13987 -3.14074 0.00116 0.00071 -3.14058 0.00033 3.14142 -3.14038 0.00071 -0.00008 -3.14143 3.14121 -0.00015 2.14340 -2.05192 0.03719 -1.00934 1.07853 -3.11555 0.00033 3.14127 -3.14076 0.00018 -0.00045 -3.14140 3.14090 -0.00004 0.00002 -0.00001 -0.00003 -0.00005 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00003 -0.00012 0.00002 -0.00010 -0.00005 0.00004 -0.00002 0.00001 0.00008 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00008 0.00002 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00016 -0.00016 0.00002 0.00009 -0.00006 -0.00002 0.00001 0.00002 -0.00002 -0.00007 0.00012 -0.00005 -0.00003 0.00005 -0.00003 0.00004 0.00009 -0.00014 -0.00001 0.00005 -0.00004 0.00000 -0.00005 0.00005 -0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00010 -0.00010 0.00000 0.00006 -0.00006 0.00007 -0.00011 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00021 -0.00014 -0.00010 0.00008 0.00007 -0.00012 0.00002 0.00014 -0.00020 -0.00021 -0.00032 -0.00033 -0.00051 -0.00043 -0.00036 -0.00028 -0.00003 -0.00013 -0.00007 -0.00017 0.00007 0.00006 0.00010 0.00010 -0.00100 -0.00092 -0.00103 -0.00095 0.00001 0.00018 0.00002 0.00019 0.00002 0.00023 0.00001 0.00021 -0.00001 -0.00017 0.00008 -0.00008 -0.00006 -0.00027 -0.00005 -0.00026 -0.00007 -0.00012 -0.00015 -0.00020 -0.00065 -0.00060 -0.00063 -0.00058 0.00001 -0.00004 -0.00001 -0.00006 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00006 0.00004 0.00001 0.00000 0.00002 0.00002 0.00136 0.00151 0.00121 0.00128 0.00143 0.00114 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00006 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00015 -0.00005 -0.00001 0.00006 -0.00006 0.00006 0.00000 0.00005 0.00000 -0.00005 0.00005 0.00002 -0.00006 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00004 0.00060 0.00057 -0.00052 -0.00064 -0.00047 -0.00060 -0.00017 -0.00008 -0.00022 -0.00013 0.00002 0.00004 0.00010 0.00012 0.00000 -0.00002 -0.00008 -0.00009 0.00016 0.00014 0.00023 0.00022 -0.00018 -0.00014 -0.00005 -0.00002 0.00020 0.00021 0.00007 0.00009 0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00006 -0.00003 -0.00005 0.00000 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0.00001 0.00001 0.00019 -0.00015 -0.00012 0.00008 0.00014 -0.00015 0.00062 0.00071 -0.00072 -0.00086 -0.00079 -0.00093 -0.00068 -0.00051 -0.00058 -0.00041 -0.00001 -0.00009 0.00003 -0.00005 0.00007 0.00004 0.00003 0.00000 -0.00084 -0.00078 -0.00080 -0.00073 -0.00016 0.00003 -0.00003 0.00017 0.00022 0.00044 0.00008 0.00030 -0.00001 -0.00020 0.00007 -0.00012 -0.00010 -0.00033 -0.00008 -0.00030 -0.00007 -0.00013 -0.00014 -0.00020 -0.00078 -0.00072 -0.00072 -0.00066 0.00003 -0.00003 -0.00003 -0.00010 -0.00002 -0.00006 0.00004 0.00000 0.00002 -0.00001 0.00008 0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00215 0.00229 0.00194 0.00198 0.00211 0.00177 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00002 2.75166 1.88913 2.39057 2.71016 2.66797 2.69369 2.69199 2.77570 2.68992 2.68862 2.65280 2.06976 2.65703 2.07321 2.06495 2.05982 2.59166 2.07754 2.78056 2.69720 2.69463 2.07822 2.66102 2.07042 2.66500 2.07393 2.87319 2.67769 2.07120 2.67191 2.07078 2.07024 2.08398 2.08808 2.07866 1.83530 2.00944 2.00719 2.25245 2.04100 2.16224 2.07993 2.07664 2.12426 2.08207 2.12181 2.09575 2.06556 2.13941 2.07654 2.06723 2.10028 2.08569 2.09675 2.08171 2.09013 2.11117 2.21419 1.99998 2.06901 2.15630 2.07162 2.05527 2.21423 2.06913 1.99983 2.11046 2.09412 2.07861 2.11803 2.07665 2.08850 2.10926 2.15189 2.02198 2.10361 2.08878 2.09080 2.09615 2.09186 2.09517 2.08285 2.09932 2.10101 1.94384 1.94747 1.87704 1.86932 1.92121 1.90508 1.41779 -1.88687 0.11359 -3.00543 -2.83738 0.32678 -3.05402 0.09859 -0.10284 3.04977 -0.00811 3.12063 3.13909 -0.01535 0.01056 -3.13213 -3.13637 0.00413 -0.02824 3.11484 3.11908 -0.02103 -3.10833 0.06596 0.01124 -3.09765 3.11009 -0.05086 -0.00886 3.11338 -0.00258 3.10611 -3.13154 -0.02285 -0.00218 -3.12418 3.14050 0.01850 3.13971 -0.00356 -0.00341 3.13650 -0.00547 3.13774 3.13603 -0.00394 3.14063 -0.00191 -0.00087 3.13977 -3.14076 0.00111 0.00075 -3.14057 0.00034 3.14141 -3.14030 0.00076 -0.00010 -3.14145 3.14122 -0.00013 2.14555 -2.04963 0.03913 -1.00736 1.08064 -3.11378 0.00033 3.14125 -3.14073 0.00018 -0.00045 -3.14137 3.14090 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.006707 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.987984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 3 34 15 5 15 6 7 10 8 9 8 20 9 21 22 23 12 24 12 13 14 25 16 26 17 27 19 18 28 18 29 30 31 32 33 1.4561 0.9997 1.2651 1.4342 1.4118 1.4255 1.4246 1.4688 1.4235 1.4227 1.4038 1.0953 1.406 1.0971 1.0927 1.09 1.3715 1.0994 1.4714 1.4273 1.426 1.0997 1.4081 1.0956 1.4102 1.0975 1.5204 1.417 1.096 1.4139 1.0958 1.0955 1.1028 1.1049 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 5 6 6 7 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 12 12 12 13 10 10 11 11 11 16 11 11 17 2 2 3 13 13 18 14 14 18 16 16 17 15 15 15 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 5 15 15 7 10 10 8 9 9 8 20 20 9 21 21 6 22 22 7 23 23 12 24 24 13 14 14 11 25 25 16 26 26 17 27 27 3 19 19 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 105.1656 115.1261 115.0137 129.0517 116.9392 123.8875 119.1726 118.9796 121.7103 119.2975 121.5722 120.0695 118.3543 122.5793 118.9745 118.4462 120.3344 119.4947 120.1445 119.2724 119.7548 120.9631 126.8622 114.5944 118.5434 123.5476 118.694 117.7584 126.8652 118.5507 114.584 120.9198 119.9782 119.1019 121.3539 118.9802 119.6659 120.8496 123.2989 115.8483 120.5278 119.6786 119.7936 120.1004 119.8553 120.0443 119.3397 120.2814 120.3789 111.3628 111.5902 107.5529 107.0994 110.0694 109.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 1 1 15 15 1 1 5 5 7 7 10 10 6 6 10 10 6 6 7 7 3 3 9 9 3 3 8 8 4 4 20 20 4 4 21 21 4 4 24 24 13 13 14 14 12 12 14 14 12 12 13 13 11 11 26 26 11 11 27 27 2 2 2 3 3 3 13 13 28 28 14 14 29 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 3 3 5 5 5 5 15 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 5 15 8 9 8 9 2 19 2 19 8 20 8 20 9 21 9 21 12 24 12 24 6 22 6 22 7 23 7 23 5 22 5 22 5 23 5 23 11 25 11 25 10 25 10 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 31 32 33 31 32 33 17 30 17 30 16 30 16 81.1977 -108.1501 6.5493 -172.1494 -162.5248 18.7765 -174.9435 5.6782 -5.8593 174.7624 -0.464 178.8045 179.8549 -0.8766 0.601 -179.4601 -179.7021 0.2367 -1.5695 178.5115 178.756 -1.1629 -178.085 3.7774 0.6455 -177.492 178.1822 -2.9392 -0.5125 178.3661 -0.1472 177.9782 -179.4279 -1.3025 -0.119 -178.9836 179.9419 1.0772 179.8961 -0.1965 -0.1878 179.7196 -0.2689 179.8206 179.7223 -0.1882 179.9435 -0.1077 -0.0478 179.9011 -179.951 0.0666 0.0407 -179.9417 0.0187 179.9902 -179.9306 0.0408 -0.0043 -179.9909 179.978 -0.0086 122.8077 -117.5664 2.1309 -57.8308 61.795 -178.5077 0.0189 179.9816 -179.9524 0.0102 -0.0261 -179.9887 179.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,13,14,12,10,6,7,8,9,15,11,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s4;s5s6;s5s7;s4;;s10s11;s11;s11;s2s3;s13;s14;s16s17;s15;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540320 0.000000 1.422270 2.341759 0.000000 5.085331 5.050060 4.166081 0.000000 2.478438 2.884527 1.395476 2.770605 0.000000 4.310976 5.117912 3.691166 1.385288 2.416100 0.000000 4.854308 4.059758 3.691175 1.385392 2.416089 2.415985 0.000000 2.937781 4.185170 2.416650 2.399307 1.394993 1.394856 2.789776 0.000000 3.689134 2.793501 2.416557 2.399431 1.394887 2.789788 1.394954 2.416043 0.000000 6.527075 6.394923 5.639673 1.473593 4.244197 2.467677 2.467643 3.746730 3.746786 0.000000 8.655522 8.876650 7.951906 3.870157 6.572969 4.404299 4.945390 5.794914 6.216201 2.494080 0.000000 7.201200 7.555518 6.514686 2.510925 5.145041 2.961280 3.713958 4.346841 4.890821 1.354046 1.454527 0.000000 9.443877 9.169542 8.578595 4.423754 7.185369 5.209446 5.270321 6.576610 6.625029 2.961758 1.394978 2.467851 0.000000 9.417351 10.012358 8.873180 4.962301 7.532947 5.269867 6.105962 6.626887 7.309454 3.714264 1.394793 2.467892 2.415957 0.000000 2.364002 1.231146 1.402351 5.071756 2.460952 4.837740 4.300501 3.670942 2.926726 6.514312 8.935719 7.538396 9.406358 9.960443 0.000000 10.826918 10.527001 9.972512 5.814398 8.578787 6.576573 6.627368 7.953341 7.995490 4.347313 2.416138 3.746964 1.394849 2.789837 10.792323 0.000000 10.803856 11.268816 10.227094 6.233990 8.872005 6.624602 7.309518 7.995038 8.571219 4.891132 2.415999 3.747008 2.789684 1.394947 11.278596 2.416030 0.000000 11.445112 11.500874 10.721544 6.591930 9.334717 7.185044 7.533126 8.578469 8.872142 5.145334 2.789831 4.244357 2.415866 2.416153 11.654937 1.394769 1.395016 0.000000 2.634435 2.365324 2.472326 6.509834 3.793744 6.133619 5.789185 4.848213 4.404268 7.969705 10.354672 8.934843 10.880650 11.324102 1.513627 12.270788 12.665739 13.099170 0.000000 4.939920 6.109260 4.540949 2.178111 3.381740 1.085372 3.415723 2.125979 3.874202 2.727580 4.063530 2.711856 5.028284 4.737674 5.752952 6.323496 6.095034 6.776408 6.964309 0.000000 5.787404 4.495261 4.559869 2.162287 3.395203 3.406481 1.086864 3.876484 2.145768 2.699043 5.026198 4.015618 5.112337 6.250627 4.956232 6.388911 7.331634 7.390943 6.441028 4.328106 0.000000 2.671480 4.717394 2.667312 3.379241 2.165712 2.143980 3.876664 1.087039 3.407869 4.610094 6.416038 4.996154 7.300043 7.106512 3.982757 8.645830 8.483140 9.169906 4.898584 2.422101 4.963436 0.000000 4.027437 2.282182 2.701194 3.361518 2.184276 3.872087 2.119069 3.417546 1.084693 4.585400 7.056755 5.799513 7.352371 8.182759 2.716488 8.687765 9.400970 9.624822 4.128880 4.957081 2.415268 4.333227 0.000000 7.196958 6.545621 6.163672 2.158709 4.791578 3.383254 2.629126 4.542275 4.012329 1.086780 2.759724 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0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,13,14,12,10,6,7,8,9,15,11,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s4;s5s6;s5s7;s4;;s10s11;s11;s11;s2s3;s13;s14;s16s17;s15;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596879 0.000000 1.456074 2.329204 0.000000 5.070528 5.323835 4.302538 0.000000 2.439404 2.966362 1.434242 2.869058 0.000000 4.146517 5.332356 3.751573 1.425494 2.452577 0.000000 4.871767 4.231126 3.766630 1.424561 2.440762 2.429280 0.000000 2.747047 4.351799 2.462025 2.469405 1.423459 1.403758 2.806847 0.000000 3.769075 2.888189 2.495260 2.482612 1.422729 2.828810 1.406031 2.456100 0.000000 6.508617 6.665202 5.770533 1.468786 4.336842 2.554243 2.495301 3.835408 3.805719 0.000000 8.699784 9.197579 8.158883 3.919649 6.741621 4.558608 5.034709 5.960440 6.342561 2.543067 0.000000 7.228894 7.857455 6.708678 2.540692 5.301566 3.087683 3.794209 4.489115 5.014529 1.371473 1.471382 0.000000 9.569285 9.579859 8.851637 4.552675 7.417960 5.496514 5.371125 6.858269 6.763488 3.084339 1.427316 2.554091 0.000000 9.460185 10.342616 9.097574 5.029352 7.721955 5.370381 6.272200 6.756397 7.506698 3.793005 1.425958 2.492604 2.442630 0.000000 2.419037 1.265052 1.411795 5.327389 2.569362 5.004235 4.494291 3.799663 3.096530 6.764561 9.241778 7.826553 9.800414 10.270557 0.000000 10.958129 10.963221 10.258813 5.958457 8.825105 6.860840 6.763108 8.237027 8.160562 4.489695 2.466893 3.835513 1.408137 2.815518 11.205295 0.000000 10.866166 11.638839 10.475035 6.334146 9.085575 6.764044 7.502459 8.155942 8.789893 5.007563 2.472818 3.800012 2.825115 1.410244 11.621920 2.443428 0.000000 11.557744 11.928026 11.007500 6.733697 9.583677 7.416352 7.721014 8.819370 9.085100 5.296154 2.861311 4.331730 2.453103 2.447033 12.054923 1.416975 1.413918 0.000000 2.694087 2.454364 2.485257 6.723192 3.875333 6.221083 5.984081 4.896915 4.593179 8.181147 10.612735 9.171436 11.243550 11.570566 1.520406 12.651141 12.945721 13.450757 0.000000 4.739175 6.355469 4.612775 2.190037 3.433854 1.095279 3.432351 2.151875 3.923782 2.806429 4.215295 2.817225 5.364646 4.765632 5.929955 6.645236 6.175685 6.999343 7.041247 0.000000 5.856644 4.657718 4.647322 2.178809 3.428111 3.427096 1.097105 3.903910 2.156411 2.691388 5.074826 4.062655 5.111236 6.425270 5.162840 6.442592 7.531358 7.546331 6.679532 4.347586 0.000000 2.348523 4.852302 2.674597 3.456233 2.179884 2.169144 3.899107 1.092720 3.444575 4.720262 6.615800 5.164157 7.641409 7.238287 4.052275 8.985263 8.648419 9.441489 4.858023 2.472844 4.996083 0.000000 4.161388 2.199777 2.731881 3.468787 2.179810 3.918666 2.177625 3.444121 1.090014 4.672705 7.212047 5.953714 7.485134 8.440615 2.807141 8.855565 9.680045 9.871887 4.307444 5.013520 2.489659 4.345311 0.000000 7.192159 6.823765 6.283389 2.170272 4.870779 3.488453 2.632183 4.639597 4.037693 1.099385 2.787549 2.128495 2.777838 4.190998 7.114781 4.147598 5.205296 5.195325 8.592439 3.879062 2.356420 5.610066 4.709909 0.000000 6.837291 7.966593 6.533268 2.786058 5.200954 2.783479 4.189819 4.146771 5.214056 2.128872 2.172738 1.099746 3.490018 2.625561 7.762522 4.639618 4.034693 4.866295 9.004359 2.150454 4.696490 4.619031 6.241688 3.098340 0.000000 9.270596 8.911212 8.413603 4.202637 6.993413 5.356344 4.761007 6.635786 6.166731 2.807686 2.190980 2.801648 1.095623 3.442656 9.248310 2.164244 3.920610 3.438429 10.729561 5.445716 4.322164 7.524627 6.776659 2.138344 3.875655 0.000000 9.050362 10.303361 8.851041 5.062973 7.539496 5.104288 6.416455 6.428079 7.529147 4.055891 2.180433 2.684590 3.437959 1.097480 10.099611 3.912995 2.173777 3.439170 11.314751 4.320320 6.747003 6.757939 8.531218 4.692435 2.344276 4.353249 0.000000 11.671619 11.382831 10.873451 6.613364 9.446364 7.643743 7.244516 8.985700 8.650326 5.164288 3.455899 4.721506 2.170826 3.911549 11.730481 1.096034 3.437193 2.180015 13.208531 7.534760 6.770970 9.798991 9.244195 4.618119 5.612161 2.483697 5.009028 0.000000 11.512795 12.514798 11.229456 7.203662 9.871279 7.484254 8.436681 8.848515 9.680968 5.947771 3.460970 4.666622 3.920914 2.174439 12.425997 3.439162 1.095810 2.179776 13.702045 6.782554 8.535124 9.239391 10.609004 6.235848 4.703705 5.016420 2.498942 4.346364 0.000000 12.652498 12.987597 12.099513 7.819828 10.674272 8.511251 8.778075 9.914439 10.151835 6.375020 3.956833 5.427191 3.445095 3.441616 13.137041 2.184838 2.183124 1.095526 14.539444 8.080082 8.555999 10.528844 10.916366 6.218721 5.939857 4.339617 4.345680 2.513991 2.516583 0.000000 2.570630 3.193196 2.778367 6.961575 4.140323 6.295034 6.386596 4.933034 5.055082 8.419824 10.766122 9.311087 11.488409 11.639209 2.179318 12.891193 13.028797 13.614575 1.102822 7.006133 7.169409 4.701645 4.933346 8.923446 9.045998 11.046818 11.306893 13.504217 13.732239 14.706335 0.000000 2.716924 3.170389 2.810755 7.049764 4.211659 6.476354 6.376479 5.133201 5.008715 8.507203 10.899410 9.451607 11.572490 11.815854 2.183774 12.977546 13.198080 13.741958 1.104944 7.248323 7.102427 5.008011 4.782672 8.958106 9.236345 11.090566 11.521148 13.559301 13.927938 14.831967 1.775866 0.000000 3.781323 2.546981 3.386396 7.450751 4.681733 7.090287 6.564805 5.821677 5.165118 8.881125 11.363142 9.948536 11.900011 12.386036 2.128457 13.301267 13.740847 14.171069 1.099976 7.965849 7.131310 5.874394 4.670651 9.190141 9.861760 11.312900 12.190245 13.794749 14.536217 15.250897 1.805192 1.796867 0.000000 0.999709 4.085356 1.970075 5.204770 2.765288 4.269984 5.063519 2.956527 4.033743 6.602527 8.731646 7.277124 9.620247 9.458193 2.948579 10.995053 10.856716 11.567162 3.171852 4.809306 6.041210 2.551047 4.451966 7.301937 6.861408 9.348012 9.030011 11.720473 11.483926 12.656060 3.239649 2.849846 4.248185 0.000000 1.6417093 0.1074208 0.1010821 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= 207 207 207 207 207 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 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= 10440 NPrTT= 53745 LenC2= 8353 LenP2D= 26917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.361054698881 -822.108476305147 0.252578393733 -822.549971492676 -0.441495187528 -822.671933936014 -0.121962443338 -822.744319464369 -0.072385528355 -822.750247192691 -0.005927728322 -822.751461434325 -0.001214241634 -822.751586740036 -0.000125305712 -822.751604875066 -0.000018135029 -822.751671757281 -0.000066882216 -822.751670756117 0.000001001164 -822.751672103311 -0.000001347194 -822.751672138056 -0.000000034745 -822.751672165683 -0.000000027628 -822.751672170534 -0.000000004851 -822.751672170722 -0.000000000187 -822.751672170756 -0.000000000034 -822.751672170775 -0.000000000019 -822.751672171 18 8.199205576837e+02 -4.393892634964e+03 1.512862418656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.78601144e-02 -1.02333855e+00 -7.94765154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010399181 -0.012293234 0.014676919 -0.022941637 0.044210076 0.005357725 0.023935087 0.034062488 0.005516174 -0.051418431 0.005124101 0.001883326 -0.002630684 -0.011180356 0.000296676 0.020519993 -0.019878394 0.006219438 0.016805696 0.007507974 -0.001419279 -0.006921196 -0.016465225 0.006850830 -0.004043467 0.020272662 -0.016806660 0.015194896 0.002422229 -0.000440783 0.022576135 0.000950332 0.000189465 -0.003793112 -0.004295253 0.000149989 -0.011807771 0.018034461 0.004494343 -0.008596087 -0.012636491 -0.001700289 0.031574666 -0.025112619 0.000283249 -0.000204020 0.009756280 0.001994837 -0.005644675 -0.008891345 -0.003061731 -0.015388167 0.001353382 -0.000676194 0.001632138 -0.005048553 0.001108133 -0.006663305 -0.000882897 0.001489920 -0.003580793 0.003970181 -0.001614597 0.005414854 -0.003216090 0.001399035 0.007065859 0.000278233 0.002516621 -0.005470736 0.006695945 -0.002397888 0.005445203 -0.007432181 -0.001589972 0.007448623 0.001257697 0.001402765 0.004859609 -0.004733349 -0.001136859 -0.002328354 0.005961589 0.001857991 -0.004269061 -0.004797742 -0.001614354 -0.006756887 0.001003184 0.000217394 0.003313973 -0.007803852 0.001185136 0.005357227 -0.007012980 -0.003786854 -0.001469058 0.005370227 -0.000147546 0.003182664 -0.016550482 -0.022696962 0.051418431 0.012136417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.777841522488 -822.777872229553 -0.000030707065 -822.777871953206 0.000000276347 -822.777872357307 -0.000000404100 -822.777872390239 -0.000000032933 -822.777872403862 -0.000000013623 -822.777872404005 -0.000000000143 -822.777872404047 -0.000000000042 -822.777872404063 -0.000000000015 -822.777872404 9 8.186511005478e+02 -4.346581817396e+03 1.489950963772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 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 -18.835796 -18.750497 -14.099519 -10.018662 -9.963337 -9.919957 -9.919564 -9.914862 -9.912728 -9.909875 -9.908952 -9.908265 -9.908259 -9.907786 -9.907729 -9.907315 -9.906552 -9.906500 -9.906218 -1.025467 -0.955825 -0.826246 -0.782370 -0.776577 -0.728993 -0.702531 -0.683631 -0.676712 -0.674152 -0.642713 -0.594243 -0.565509 -0.556015 -0.542028 -0.534267 -0.508114 -0.500245 -0.463637 -0.445270 -0.439565 -0.432068 -0.419957 -0.410070 -0.397259 -0.392509 -0.385308 -0.381739 -0.376577 -0.372365 -0.368421 -0.355313 -0.346469 -0.340619 -0.334274 -0.327577 -0.324039 -0.306490 -0.305354 -0.294836 -0.291416 -0.286940 -0.258136 -0.233676 -0.227878 -0.221063 -0.215129 -0.179614 -0.086074 -0.047185 -0.042300 -0.037887 -0.024897 -0.011624 0.029086 0.038178 0.080707 0.092142 0.093966 0.100682 0.102533 0.115951 0.118425 0.127665 0.131298 0.138506 0.148380 0.150301 0.152963 0.167150 0.172412 0.177679 0.185693 0.190533 0.193851 0.210842 0.219660 0.220958 0.236057 0.247756 0.248742 0.257707 0.263887 0.266247 0.272276 0.275826 0.278778 0.286626 0.287902 0.292482 0.293598 0.308963 0.313924 0.322042 0.325816 0.333379 0.339209 0.349292 0.350112 0.354872 0.358286 0.364533 0.367177 0.373059 0.389932 0.393841 0.397651 0.399471 0.402595 0.406846 0.410604 0.420790 0.427570 0.429221 0.432169 0.438070 0.444910 0.465442 0.473835 0.487104 0.489943 0.493287 0.501945 0.513605 0.521684 0.555575 0.569082 0.571300 0.580203 0.600898 0.612934 0.618762 0.627416 0.637353 0.648509 0.660580 0.674781 0.679421 0.701289 0.714937 0.737578 0.756823 0.769320 0.774689 0.801888 0.826116 0.850033 0.861135 0.869460 0.905554 0.911756 0.919017 0.923796 0.943170 0.951660 0.969206 0.983501 0.993709 0.998886 1.040415 1.049303 1.051357 1.067313 1.074416 1.085494 1.100269 1.136431 1.150174 1.193774 1.226607 1.254997 1.267076 1.279309 1.294036 1.344563 1.372522 1.409484 1.456023 1.480041 1.505668 1.597341 1.674960 22.263739 22.395502 22.401884 22.505521 22.543398 22.552969 22.572021 22.603093 22.611532 22.625448 22.678384 22.712210 22.738388 22.763329 22.775646 22.800093 31.459259 41.424110 41.533262 29.118333 29.117360 22.046635 15.958317 15.956418 15.954676 15.955102 15.954207 15.954352 15.954220 15.953087 15.955220 15.955051 15.955457 15.954018 15.956323 15.954629 15.954967 15.954988 2.412278 2.614019 2.202811 1.557610 1.603128 1.595166 1.594900 1.602309 1.586919 1.585185 1.673033 1.579524 1.592270 1.477389 1.549369 1.765659 1.492502 1.312931 1.053916 1.335447 1.522572 1.566069 1.388134 1.311715 1.320495 1.410799 1.504684 1.294340 1.247076 1.229117 1.563281 1.549263 1.410634 1.414375 1.111869 1.394611 1.365047 1.377252 1.472847 1.411681 2.108885 1.547064 1.383507 1.153356 1.133611 1.600652 2.357611 1.425282 1.452656 1.766251 1.499739 1.412664 2.742957 1.762627 1.628187 1.906915 1.324838 1.280150 1.163609 1.651239 1.299410 1.663349 1.311784 1.630839 1.137394 1.168758 1.282457 1.282172 1.268760 1.259963 1.202861 1.172149 1.706813 1.437800 1.444818 1.232199 1.290770 1.301133 1.565379 1.382795 1.415851 1.306554 1.311747 1.320365 1.364887 1.379814 1.245999 1.456045 1.382813 1.349727 1.363525 1.391240 1.483594 1.448210 1.725595 1.361597 1.670046 1.922644 1.687634 1.621400 1.477047 1.502701 1.810437 1.723222 2.040316 1.595651 1.755326 2.300386 1.617088 1.988537 1.919585 1.936998 2.105817 2.055472 1.987656 2.202698 2.163103 1.537084 1.982143 3.174567 1.582701 1.565193 1.597520 2.298230 2.154611 2.370650 2.619316 2.445518 2.449768 2.130353 2.456478 2.640403 2.598788 3.375645 1.784405 2.073739 2.421947 2.770148 1.828391 2.664236 2.531545 2.507410 2.620293 2.368846 2.338026 2.889242 2.726212 2.742214 2.326482 2.951843 2.856685 2.803388 2.811629 2.913325 2.871960 2.846943 2.968301 2.925559 2.884254 3.041958 2.970036 3.055179 2.564909 2.856991 2.882215 2.756493 2.639440 2.768984 2.666441 2.667991 2.735897 2.895956 2.795295 2.713071 2.818822 2.796552 3.933232 3.143412 2.925479 3.008525 4.642750 5.052354 57.411552 57.405651 57.407376 57.408033 57.412894 57.405527 57.407493 57.397780 57.387419 57.396834 57.396447 57.396155 57.399029 57.392732 57.382295 57.384300 80.069212 105.851040 105.845550 8.186511005478D+02 PT3245.200S 2017-04-21T00:47:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.351473 -0.222486 -0.210510 0.530670 0.457924 -0.387914 -0.443005 -0.444944 -0.353692 -0.334120 0.493189 -0.332082 -0.400423 -0.417305 0.178689 -0.256008 -0.244568 -0.245968 -0.761969 0.241021 0.246119 0.268137 0.282710 0.227979 0.224364 0.237135 0.238370 0.231132 0.231291 0.233709 0.256632 0.212246 0.252063 0.363090 0.00000 -9.91996 -9.91956 -9.91486 -9.91273 -9.90987 -9.90895 -9.90826 -9.90826 -9.90779 -9.90773 -9.90731 -9.90655 -9.90650 -9.90622 -1.02547 -0.95583 -0.82625 -0.78237 -0.77658 -0.72899 -0.70253 -0.68363 -0.67671 -0.67415 -0.64271 -0.59424 -0.56551 -0.55602 -0.54203 -0.53427 -0.50811 -0.50024 -0.46364 -0.44527 -0.43956 -0.43207 -0.41996 -0.41007 -0.39726 -0.39251 -0.38531 -0.38174 -0.37658 -0.37236 -0.36842 -0.35531 -0.34647 -0.34062 -0.33427 -0.32758 -0.32404 -0.30649 -0.30535 -0.29484 -0.29142 -0.28694 -0.25814 -0.23368 -0.22788 -0.22106 -0.21513 -0.17961 -0.08607 -0.04719 -0.04230 -0.03789 -0.02490 -0.01162 0.02909 0.03818 0.08071 0.09214 0.09397 0.10068 0.10253 0.11595 0.11843 0.12767 0.13130 0.13851 0.14838 0.15030 0.15296 0.16715 0.17241 0.17768 0.18569 0.19053 0.19385 0.21084 0.21966 0.22096 0.23606 0.24776 0.24874 0.25771 0.26389 0.26625 0.27228 0.27583 0.27878 0.28663 0.28790 0.29248 0.29360 0.30896 0.31392 0.32204 0.32582 0.33338 0.33921 0.34929 0.35011 0.35487 0.35829 0.36453 0.36718 0.37306 0.38993 0.39384 0.39765 0.39947 0.40259 0.40685 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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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13254 0.85920 0.96652 0.93956 1.35671 0.91416 1.10315 0.49680 0.26649 0.33861 1.13253 0.85918 0.97418 0.86686 1.31515 1.03432 1.02536 0.43501 0.22761 0.38569 1.15937 0.83084 0.83901 0.73680 0.97987 0.80004 1.21800 0.11235 0.07229 0.43736 1.17437 0.81392 0.75681 0.41884 0.91320 0.91463 0.77505 -0.13473 -0.37597 0.20284 1.17439 0.81406 0.76445 0.33714 0.79189 0.95709 0.82227 -0.11565 -0.16341 0.20668 1.17436 0.81399 0.74917 0.56913 0.92408 0.92776 0.76293 0.10961 0.11302 0.23931 1.17439 0.81397 0.75069 0.57920 0.92364 0.93027 0.75505 0.09282 0.14331 0.25451 1.17434 0.81404 0.74574 0.56211 0.91892 0.92969 0.77926 0.08815 0.16582 0.25614 1.17435 0.81402 0.74965 0.57201 0.93870 0.92257 0.76351 0.08075 0.11729 0.23311 1.17437 0.81391 0.75007 0.55661 0.91186 0.93791 0.76252 0.01887 0.15632 0.25069 1.17439 0.81392 0.75852 0.41468 0.91123 0.91773 0.76521 -0.13623 -0.32196 0.20577 1.17437 0.81391 0.74986 0.55943 0.91188 0.93525 0.76368 0.01695 0.14788 0.25267 1.17437 0.81402 0.75091 0.55931 0.92646 0.92395 0.76211 0.09939 0.13828 0.24390 1.17440 0.81403 0.75234 0.55556 0.92314 0.92590 0.75841 0.07819 0.16927 0.25584 1.17460 0.81414 0.79855 0.24183 0.88666 0.84530 0.73408 0.07912 0.05369 0.16333 1.17442 0.81411 0.75479 0.52792 0.91768 0.93398 0.75171 -0.00239 0.11738 0.24700 1.17441 0.81413 0.75441 0.53098 0.92431 0.92812 0.75296 0.04634 0.06775 0.24499 1.17442 0.81416 0.75564 0.53161 0.93728 0.90851 0.75449 0.14525 -0.02132 0.24611 1.17419 0.81430 0.72648 0.71156 0.86187 0.94681 0.93021 0.15679 0.21717 0.21194 0.51770 0.25754 0.51546 0.25437 0.51236 0.22042 0.50622 0.18908 0.51808 0.26221 0.51814 0.27001 0.51809 0.25950 0.51640 0.25845 0.51617 0.25893 0.51627 0.25779 0.51578 0.25491 0.50291 0.23676 0.50489 0.26775 0.50542 0.24413 0.47964 0.15396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.373733 -0.255909 -0.185932 0.541045 0.411099 -0.383364 -0.417859 -0.434190 -0.365950 -0.333131 0.496747 -0.325889 -0.392701 -0.407074 0.208705 -0.236601 -0.238413 -0.246165 -0.751313 0.224765 0.230170 0.267214 0.304697 0.219706 0.211846 0.222405 0.225146 0.224898 0.225937 0.229310 0.260331 0.227356 0.250453 0.366395 0.00000 3.00594787e-02 -1.14290870e+00 -7.58560920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0764 -2.9050 -1.9281 3.4874 -94.4038 -103.6267 -116.3818 -15.4861 -9.5747 1.1942 10.4003 1.1774 -11.5777 -15.4861 -9.5747 1.1942 -11.1174 -17.7294 0.9893 -51.4407 -77.2590 -40.7728 31.3717 -7.5174 -9.2616 15.6118 -10771.8410 -840.4307 -143.9526 -391.3562 -194.3492 -86.6350 10.0437 -0.0195 14.2123 -2196.9923 -2165.1832 -177.3646 38.9580 -45.7925 -31.6917 0 -822.7778724 5.325E-9 2.148E-5 7.7323735,0.8753741,-8.6077476,-11.5135169,-7.1185181,0.8878871 C01 [X(C16H15N1O2)] 0.0300595 -1.1429087 -0.7585609 @ 0.000027012 -0.000030689 0.000001285 0.000007462 -0.000025443 -0.000016382 -0.000107886 0.000028063 -0.000011128 0.000056452 -0.000028975 0.000001279 0.000069236 -0.000043395 0.000004168 -0.000066163 0.000032152 0.000001127 -0.000023500 0.000002070 0.000001293 0.000038665 0.000020972 -0.000011379 0.000000253 0.000012629 0.000015345 -0.000050630 -0.000012131 -0.000002678 -0.000033326 -0.000001466 -0.000004684 0.000037807 0.000013732 -0.000000616 0.000028817 -0.000021547 0.000006299 0.000025115 0.000006892 -0.000004445 0.000015298 0.000044745 0.000017958 -0.000011423 0.000004570 -0.000000321 -0.000009514 -0.000003360 -0.000001453 -0.000004038 -0.000002988 -0.000001149 0.000011088 -0.000018602 0.000014251 0.000013772 -0.000007505 -0.000006277 0.000005333 0.000000455 0.000003963 -0.000012854 -0.000004350 0.000001217 -0.000005543 0.000003355 -0.000010585 0.000005385 0.000003116 0.000001530 -0.000002085 -0.000003762 0.000005806 -0.000009872 0.000005267 0.000001495 -0.000005372 -0.000004504 -0.000002720 -0.000000231 -0.000001762 0.000001159 0.000001293 -0.000004511 -0.000002627 -0.000001183 -0.000003643 0.000000325 -0.000001456 0.000002490 -0.000005187 0.000003048 0.000009027 -0.000003589 -0.000004636 0.000009012 0.000000355 0.000003677 0.000020088 0.000006365 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,13,14,12,10,6,7,8,9,15,11,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s4;s5s6;s5s7;s4;;s10s11;s11;s11;s2s3;s13;s14;s16s17;s15;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000013298 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,12,10,6,7,8,9,15,11,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s4;s5s6;s5s7;s4;;s10s11;s11;s11;s2s3;s13;s14;s16s17;s15;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16062.inp" -scrdir="/scratch/" chk=000013298-Freq.chk nprocshared=4 mem=3GB #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 000013298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000110 0.000021 0.012062 0.002772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285392e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.2018911196 220 516 220 67 67 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,13,14,12,10,6,7,8,9,15,11,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s4;s5s6;s5s7;s4;;s10s11;s11;s11;s2s3;s13;s14;s16s17;s15;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596878 0.000000 1.456074 2.329204 0.000000 5.070528 5.323835 4.302538 0.000000 2.439403 2.966361 1.434242 2.869059 0.000000 4.146517 5.332356 3.751574 1.425494 2.452577 0.000000 4.871766 4.231126 3.766631 1.424561 2.440762 2.429280 0.000000 2.747046 4.351799 2.462025 2.469406 1.423459 1.403759 2.806847 0.000000 3.769074 2.888189 2.495260 2.482613 1.422729 2.828811 1.406031 2.456100 0.000000 6.508617 6.665202 5.770534 1.468786 4.336842 2.554243 2.495301 3.835408 3.805719 0.000000 8.699784 9.197578 8.158883 3.919649 6.741620 4.558608 5.034708 5.960440 6.342561 2.543066 0.000000 7.228893 7.857454 6.708678 2.540691 5.301565 3.087682 3.794208 4.489115 5.014529 1.371472 1.471382 0.000000 9.569285 9.579858 8.851637 4.552675 7.417960 5.496514 5.371125 6.858270 6.763488 3.084339 1.427317 2.554091 0.000000 9.460185 10.342615 9.097575 5.029352 7.721955 5.370381 6.272200 6.756398 7.506699 3.793005 1.425958 2.492605 2.442630 0.000000 2.419036 1.265053 1.411794 5.327389 2.569361 5.004235 4.494291 3.799663 3.096530 6.764561 9.241777 7.826552 9.800414 10.270557 0.000000 10.958128 10.963221 10.258813 5.958457 8.825105 6.860840 6.763108 8.237027 8.160562 4.489695 2.466894 3.835514 1.408137 2.815517 11.205295 0.000000 10.866166 11.638838 10.475035 6.334146 9.085575 6.764044 7.502459 8.155943 8.789894 5.007563 2.472818 3.800013 2.825116 1.410244 11.621921 2.443429 0.000000 11.557744 11.928026 11.007501 6.733697 9.583678 7.416352 7.721015 8.819371 9.085100 5.296154 2.861311 4.331731 2.453103 2.447032 12.054923 1.416976 1.413917 0.000000 2.694087 2.454364 2.485257 6.723192 3.875332 6.221083 5.984080 4.896915 4.593178 8.181147 10.612734 9.171435 11.243549 11.570566 1.520405 12.651141 12.945720 13.450757 0.000000 4.739175 6.355468 4.612775 2.190037 3.433853 1.095278 3.432350 2.151875 3.923782 2.806429 4.215295 2.817225 5.364646 4.765633 5.929954 6.645236 6.175685 6.999343 7.041246 0.000000 5.856643 4.657717 4.647322 2.178809 3.428111 3.427096 1.097105 3.903910 2.156411 2.691388 5.074826 4.062655 5.111236 6.425270 5.162840 6.442592 7.531358 7.546331 6.679531 4.347586 0.000000 2.348523 4.852301 2.674597 3.456233 2.179884 2.169144 3.899106 1.092720 3.444575 4.720262 6.615799 5.164157 7.641409 7.238288 4.052274 8.985264 8.648419 9.441489 4.858022 2.472844 4.996082 0.000000 4.161387 2.199776 2.731881 3.468788 2.179810 3.918666 2.177625 3.444121 1.090014 4.672706 7.212047 5.953713 7.485134 8.440616 2.807141 8.855565 9.680046 9.871888 4.307443 5.013520 2.489659 4.345310 0.000000 7.192159 6.823765 6.283389 2.170272 4.870779 3.488453 2.632183 4.639598 4.037694 1.099385 2.787549 2.128495 2.777838 4.190998 7.114781 4.147598 5.205297 5.195325 8.592439 3.879062 2.356420 5.610066 4.709910 0.000000 6.837291 7.966592 6.533268 2.786057 5.200954 2.783479 4.189818 4.146770 5.214056 2.128871 2.172738 1.099746 3.490018 2.625562 7.762521 4.639618 4.034694 4.866295 9.004358 2.150454 4.696490 4.619031 6.241688 3.098340 0.000000 9.270596 8.911212 8.413604 4.202637 6.993413 5.356345 4.761007 6.635786 6.166732 2.807686 2.190980 2.801649 1.095622 3.442656 9.248311 2.164243 3.920611 3.438429 10.729561 5.445716 4.322164 7.524627 6.776660 2.138344 3.875655 0.000000 9.050362 10.303360 8.851041 5.062972 7.539496 5.104287 6.416454 6.428080 7.529147 4.055891 2.180433 2.684591 3.437959 1.097480 10.099611 3.912995 2.173777 3.439170 11.314751 4.320321 6.747003 6.757940 8.531218 4.692434 2.344276 4.353249 0.000000 11.671619 11.382830 10.873451 6.613364 9.446364 7.643743 7.244516 8.985701 8.650326 5.164288 3.455899 4.721507 2.170825 3.911549 11.730481 1.096034 3.437193 2.180015 13.208530 7.534760 6.770970 9.798991 9.244195 4.618119 5.612162 2.483696 5.009028 0.000000 11.512795 12.514798 11.229457 7.203662 9.871279 7.484254 8.436682 8.848516 9.680968 5.947771 3.460971 4.666623 3.920915 2.174439 12.425997 3.439162 1.095810 2.179775 13.702045 6.782555 8.535125 9.239392 10.609004 6.235848 4.703706 5.016420 2.498943 4.346364 0.000000 12.652498 12.987597 12.099514 7.819828 10.674272 8.511251 8.778076 9.914440 10.151835 6.375020 3.956834 5.427192 3.445096 3.441616 13.137041 2.184839 2.183124 1.095526 14.539444 8.080083 8.556000 10.528844 10.916367 6.218721 5.939858 4.339618 4.345681 2.513992 2.516583 0.000000 2.570630 3.193196 2.778367 6.961575 4.140323 6.295034 6.386596 4.933034 5.055082 8.419825 10.766122 9.311087 11.488409 11.639210 2.179318 12.891193 13.028798 13.614576 1.102822 7.006132 7.169409 4.701645 4.933346 8.923446 9.045998 11.046818 11.306894 13.504217 13.732239 14.706335 0.000000 2.716924 3.170389 2.810754 7.049765 4.211659 6.476355 6.376478 5.133201 5.008715 8.507203 10.899409 9.451607 11.572489 11.815854 2.183774 12.977546 13.198081 13.741958 1.104944 7.248323 7.102427 5.008010 4.782671 8.958106 9.236344 11.090566 11.521148 13.559301 13.927938 14.831967 1.775866 0.000000 3.781323 2.546982 3.386397 7.450752 4.681734 7.090288 6.564805 5.821677 5.165119 8.881125 11.363142 9.948536 11.900011 12.386037 2.128458 13.301267 13.740848 14.171070 1.099976 7.965849 7.131310 5.874394 4.670651 9.190141 9.861760 11.312901 12.190245 13.794749 14.536218 15.250898 1.805191 1.796867 0.000000 0.999710 4.085356 1.970075 5.204770 2.765287 4.269984 5.063518 2.956526 4.033742 6.602527 8.731646 7.277123 9.620246 9.458193 2.948579 10.995052 10.856715 11.567162 3.171853 4.809306 6.041209 2.551047 4.451966 7.301937 6.861407 9.348012 9.030011 11.720473 11.483926 12.656060 3.239650 2.849847 4.248186 0.000000 C16H15NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,13,14,12,10,6,7,8,9,15,11,4,5,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s4;s5s6;s5s7;s4;;s10s11;s11;s11;s2s3;s13;s14;s16s17;s15;s6;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6417094 0.1074208 0.1010821 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= 10440 NPrTT= 53745 LenC2= 8353 LenP2D= 26917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.402253778014 -821.970617474360 0.431636303654 -822.500563995173 -0.529946520813 -822.737725110227 -0.237161115054 -822.763587764868 -0.025862654641 -822.776453721517 -0.012865956650 -822.777653028375 -0.001199306858 -822.777735958998 -0.000082930623 -822.777769826792 -0.000033867794 -822.777771972546 -0.000002145754 -822.777873474783 -0.000101502237 -822.777872839391 0.000000635392 -822.777873893079 -0.000001053688 -822.777873947116 -0.000000054038 -822.777873994871 -0.000000047754 -822.777874000045 -0.000000005174 -822.777874000203 -0.000000000158 -822.777874000243 -0.000000000040 -822.777874000239 0.000000000004 -822.777874000 19 8.186510922518e+02 -4.346581833398e+03 1.489950976026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907249. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 1.67D+03 3.75D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.39D+02 3.21D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.18D+00 1.19D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.41D-04 2.06D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.81D-08 2.18D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.98D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.64D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.776 -9.512 183.156 1.515 -1.607 81.292 825.776 -51.002 421.071 3.105 -5.300 124.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1947.400S 2017-04-21T00:55:16.000+02:00 -18.83580 -18.75050 -14.09952 -10.01866 -9.96334 -9.91996 -9.91956 -9.91486 -9.91273 -9.90987 -9.90895 -9.90827 -9.90826 -9.90779 -9.90773 -9.90732 -9.90655 -9.90650 -9.90622 -1.02547 -0.95582 -0.82625 -0.78237 -0.77658 -0.72899 -0.70253 -0.68363 -0.67671 -0.67415 -0.64271 -0.59424 -0.56551 -0.55602 -0.54203 -0.53427 -0.50811 -0.50024 -0.46364 -0.44527 -0.43956 -0.43207 -0.41996 -0.41007 -0.39726 -0.39251 -0.38531 -0.38174 -0.37658 -0.37236 -0.36842 -0.35531 -0.34647 -0.34062 -0.33427 -0.32758 -0.32404 -0.30649 -0.30535 -0.29484 -0.29142 -0.28694 -0.25814 -0.23368 -0.22788 -0.22106 -0.21513 -0.17961 -0.08607 -0.04718 -0.04230 -0.03789 -0.02490 -0.01162 0.02909 0.03818 0.08071 0.09214 0.09397 0.10068 0.10253 0.11595 0.11842 0.12767 0.13130 0.13851 0.14838 0.15030 0.15296 0.16715 0.17241 0.17768 0.18569 0.19053 0.19385 0.21084 0.21966 0.22096 0.23606 0.24776 0.24874 0.25770 0.26389 0.26625 0.27228 0.27582 0.27878 0.28663 0.28790 0.29248 0.29360 0.30896 0.31392 0.32204 0.32582 0.33338 0.33921 0.34929 0.35011 0.35487 0.35829 0.36453 0.36718 0.37306 0.38993 0.39384 0.39765 0.39947 0.40259 0.40685 0.41060 0.42079 0.42757 0.42922 0.43217 0.43807 0.44491 0.46544 0.47383 0.48710 0.48994 0.49329 0.50194 0.51360 0.52168 0.55557 0.56908 0.57130 0.58020 0.60090 0.61293 0.61876 0.62741 0.63735 0.64851 0.66058 0.67478 0.67942 0.70129 0.71494 0.73758 0.75682 0.76932 0.77469 0.80189 0.82612 0.85003 0.86113 0.86946 0.90555 0.91175 0.91902 0.92379 0.94317 0.95166 0.96921 0.98350 0.99371 0.99889 1.04041 1.04930 1.05135 1.06731 1.07442 1.08550 1.10027 1.13643 1.15018 1.19377 1.22661 1.25500 1.26707 1.27931 1.29403 1.34456 1.37252 1.40949 1.45602 1.48004 1.50567 1.59734 1.67496 22.26374 22.39550 22.40188 22.50552 22.54340 22.55297 22.57202 22.60309 22.61153 22.62545 22.67838 22.71221 22.73839 22.76333 22.77565 22.80009 31.45926 41.42411 41.53326 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.373732 -0.255913 -0.185939 0.541053 0.411106 -0.383366 -0.417864 -0.434183 -0.365962 -0.333138 0.496754 -0.325897 -0.392702 -0.407077 0.208714 -0.236601 -0.238413 -0.246167 -0.751315 0.224764 0.230172 0.267212 0.304697 0.219711 0.211851 0.222405 0.225148 0.224899 0.225936 0.229311 0.260331 0.227356 0.250453 0.366395 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 O O N C C C C C C C C C C C C C C C C -0.007336 -0.255913 -0.185939 0.541053 0.411106 -0.158602 -0.187692 -0.166971 -0.061265 -0.113427 0.496754 -0.114046 -0.170297 -0.181929 0.208714 -0.011702 -0.012477 -0.016856 -0.013175 0.00000 3.29039221e-02 1.13833635e+00 7.65288058e-01 4.68775501e+02 -9.51195906e+00 1.83155529e+02 1.51525502e+00 -1.60724989e+00 8.12923117e+01 -7.9712 -2.5006 -0.0009 -0.0008 -0.0005 4.2032 20.1120 29.3085 49.0093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1010 29.3065 49.0014 51.6792 70.2022 95.3094 134.6303 140.2221 159.4412 170.1828 224.7322 260.7335 262.8350 300.5173 322.8317 362.0715 382.3619 403.2034 403.3726 411.3570 468.1270 489.5593 533.8864 539.4377 556.6835 571.6319 596.4097 615.7012 635.8983 681.1020 694.3760 729.2876 768.7844 816.6661 834.5968 838.6373 846.6921 865.5202 889.2768 898.0879 923.0279 962.8717 975.3418 977.8252 985.0591 986.9247 992.7615 996.6381 1007.6771 1011.6324 1025.8952 1029.6529 1083.5500 1129.9244 1172.1735 1185.5128 1191.2814 1204.5932 1213.8597 1247.2120 1290.7420 1295.3595 1304.9373 1321.0892 1339.9000 1349.7428 1378.4687 1382.2283 1389.0733 1427.9081 1440.9034 1445.1187 1456.2944 1482.1680 1498.9927 1562.5081 1580.9526 1599.6542 1604.6338 1618.5065 1645.0729 3002.1838 3087.1510 3090.9782 3098.1285 3116.9171 3124.7489 3127.8992 3136.9288 3137.7950 3138.6513 3147.8476 3164.7429 3178.9411 3206.2062 3434.1681 4.4025 4.7100 4.6711 5.1146 4.1493 3.8264 1.0659 3.9200 5.1940 5.8947 3.1537 3.8949 4.9334 1.1537 4.8288 4.2422 4.2212 2.8254 6.3941 3.0214 4.3022 2.8528 4.9445 2.9650 3.0570 5.9054 5.8394 6.4343 7.1028 5.6678 1.7376 2.9905 1.8816 5.2594 1.3544 1.4239 1.3434 3.8932 1.7921 4.9237 1.6387 1.3126 1.3709 1.2939 1.2848 5.9515 2.5985 1.2819 2.8008 2.9906 2.1907 1.6915 1.6277 1.4095 1.0644 1.5513 1.1249 2.4019 1.9068 1.4082 2.3095 2.3605 1.4812 1.4264 1.2880 1.7912 3.2739 1.4093 4.8581 3.6345 2.3159 1.0891 1.0489 2.2635 2.6684 6.7505 5.5953 7.6454 5.9040 6.1649 5.3519 1.0376 1.0915 1.0960 1.0860 1.0867 1.0858 1.0906 1.1011 1.0911 1.0890 1.0960 1.1015 1.0938 1.0942 1.0682 0.0010 0.0024 0.0066 0.0080 0.0120 0.0205 0.0114 0.0454 0.0778 0.1006 0.0938 0.1560 0.2008 0.0614 0.2965 0.3277 0.3636 0.2706 0.6130 0.3012 0.5555 0.4028 0.8304 0.5083 0.5582 1.1369 1.2238 1.4371 1.6922 1.5491 0.4936 0.9371 0.6552 2.0667 0.5558 0.5900 0.5674 1.7183 0.8350 2.3398 0.8226 0.7170 0.7684 0.7289 0.7346 3.4154 1.5089 0.7502 1.6756 1.8032 1.3585 1.0566 1.1260 1.0603 0.8617 1.2846 0.9406 2.0535 1.6554 1.2906 2.2670 2.3336 1.4861 1.4668 1.3624 1.9227 3.6653 1.5864 5.5229 4.3661 2.8329 1.3400 1.3106 2.9297 3.5327 9.7102 8.2397 11.5267 8.9567 9.5149 8.5335 5.5101 6.1291 6.1695 6.1417 6.2203 6.2462 6.2867 6.3838 6.3295 6.3204 6.3986 6.4998 6.5129 6.6273 7.4227 0.8647 0.9576 3.4153 0.6372 2.0198 1.5002 2.3257 5.9067 1.8788 0.6425 11.6651 2.4035 2.5359 99.3957 57.2535 5.9739 6.3124 0.0978 3.8720 0.8996 0.4486 0.9438 3.1325 32.9503 0.3360 22.1151 13.5721 0.2146 1.9208 3.7634 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