Gaussian 09 GINC-KIMIK2106 CBGUSER 000118006 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:8,17,15,16,10,7,13,14,9,5,12,4,3,11,6,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:30ON1C3CC3C3C3CC3C3C3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s4;s6;s7s9;s1;s2s4;s11;s11;s13;s14;s15s16;s4;s5;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11581.inp" -scrdir="/scratch/" chk=000118006.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118006 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 16 14 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 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 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 2 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 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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 6 11 12 4 5 7 8 12 18 6 19 9 10 20 21 22 23 10 24 25 13 14 15 26 16 27 17 28 17 29 30 1.3611 1.3848 1.1605 1.4914 1.3949 1.3947 1.5407 1.4855 1.0987 1.395 1.0874 1.3949 1.3948 1.0868 1.0962 1.096 1.0959 1.395 1.0866 1.0861 1.383 1.3832 1.395 1.0861 1.3948 1.0857 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 8 8 12 3 3 6 1 1 5 3 3 10 4 4 4 21 21 22 6 6 10 7 7 9 1 1 13 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 7 7 8 12 18 12 18 18 6 19 19 5 9 9 10 20 20 21 22 23 22 23 23 10 24 24 9 25 25 13 14 14 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 117.6887 120.0192 119.9828 119.998 112.6098 112.4053 108.9229 109.6092 106.3035 106.6294 120.0073 119.5905 120.3887 120.0148 119.9951 119.9901 120.0036 120.9691 119.0274 110.6476 112.1224 110.8351 107.2573 107.9408 107.8604 119.9939 120.3343 119.6718 120.007 120.0137 119.9793 119.1639 119.117 121.719 119.1402 122.2812 118.5625 119.1394 120.9323 119.9283 119.9997 120.0137 119.9858 120.0043 120.003 119.9927 119.9975 119.9977 120.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 2 2 12 12 4 4 11 11 -1 -2 180.0712 estimate D2E/DX2|estimate D2E/DX2 179.1921 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 11 11 6 6 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 12 12 12 18 18 18 3 3 19 19 1 1 5 5 3 3 20 20 6 6 24 24 1 1 14 14 1 1 13 13 11 11 26 26 11 11 27 27 13 13 28 28 14 14 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 11 11 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 13 14 8 12 18 8 12 18 6 19 6 19 10 20 10 20 21 22 23 21 22 23 21 22 23 1 9 1 9 10 24 10 24 9 25 9 25 7 25 7 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 -44.9805 135.0031 -45.0077 135.075 -62.5539 61.8432 179.7849 117.5228 -118.0801 -0.1384 -179.935 1.3932 -0.0117 -178.6835 179.9218 -0.0631 -0.0015 -179.9864 -174.8765 65.4271 -55.1661 59.2018 -60.4946 178.9122 -55.6789 -175.3753 64.0315 179.9952 0.0116 -1.3437 178.6727 -179.982 -0.0227 0.0016 179.9609 0.0148 -179.9854 180.0 -0.0003 -0.0148 179.9854 -179.9744 0.0258 -179.9333 -1.418 -0.0182 178.4971 179.9474 -0.0803 0.0323 -179.9954 0.001 179.6828 -178.5699 1.1118 -0.029 -179.9976 179.9983 0.0297 0.0016 179.9306 -179.6802 0.2488 0.0125 -179.9164 179.9811 0.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7577 LenP2D= 25286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.36D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00234 0.01239 0.01659 0.01972 0.02150 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02163 0.02175 0.02203 0.02209 0.02235 0.02251 0.02279 0.02553 0.02964 0.05083 0.05395 0.05479 0.05652 0.07462 0.08165 0.10095 0.14894 0.15508 0.15968 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16037 0.16049 0.16225 0.18379 0.21396 0.21807 0.22000 0.22112 0.22799 0.23321 0.23535 0.23634 0.24310 0.25299 0.28503 0.33048 0.33521 0.33845 0.34040 0.34121 0.34143 0.34204 0.35195 0.35200 0.35220 0.35263 0.35269 0.35271 0.35297 0.35320 0.35634 0.41948 0.42416 0.42504 0.42942 0.45621 0.46236 0.46476 0.46487 0.46592 0.47315 0.47911 0.49361 0.50445 0.53451 1.26157 RFO step: Lambda=-1.19597359D-07. 1 2 3 0.00163149 0.00000320 0.00000000 0.00000081 0.00000035 0.00000035 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 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 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 2.66991 2.68778 2.25534 2.90420 2.67400 2.67445 2.95074 2.79715 2.09373 2.67061 2.06961 2.67175 2.67268 2.07154 2.08564 2.08430 2.08504 2.66308 2.06690 2.06963 2.67245 2.66734 2.66953 2.06806 2.66871 2.06754 2.67303 2.06984 2.67365 2.07021 2.06925 2.12395 2.10224 2.08685 2.09285 1.94612 1.95222 1.89008 1.92325 1.88561 1.86313 2.08533 2.09865 2.09919 2.15460 2.01481 2.11173 2.09325 2.09511 2.09481 1.93610 1.92990 1.90748 1.89686 1.90199 1.89073 2.07839 2.07764 2.12716 2.10469 2.09230 2.08613 2.14270 2.02147 2.11580 2.07500 2.10672 2.10145 2.08049 2.07825 2.12444 2.10580 2.07989 2.09749 2.10159 2.08509 2.09650 2.08757 2.09731 2.09831 3.14486 3.13296 -0.49156 2.71818 -0.70380 2.52302 -1.38964 0.77285 2.82121 1.69825 -2.42245 -0.37409 3.09674 -0.05192 0.00904 -3.13963 -3.08374 0.06228 0.00444 -3.13272 -3.10523 1.07210 -1.00769 0.99918 -1.10667 3.09672 -1.03023 -3.13608 1.06730 -3.08602 -0.01622 0.06265 3.13244 3.08492 -0.05942 0.00966 -3.13469 -0.01110 -3.14134 3.12607 -0.00418 0.00408 3.13436 -3.13467 -0.00439 -3.06867 0.06674 -0.01681 3.11860 3.06820 -0.07010 0.01041 -3.12789 0.01006 -3.13561 -3.12537 0.01215 0.00287 3.14100 3.14108 -0.00398 0.00285 3.14121 -3.13463 0.00372 -0.00941 3.13542 3.13567 -0.00269 0.00014 0.00005 -0.00012 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00020 -0.00011 -0.00003 -0.00019 0.00011 0.00002 -0.00001 -0.00006 0.00003 -0.00002 -0.00011 -0.00012 -0.00003 -0.00003 -0.00002 -0.00001 0.00009 -0.00004 -0.00002 0.00001 -0.00010 -0.00010 -0.00002 0.00007 -0.00003 0.00004 -0.00001 -0.00009 -0.00002 -0.00002 -0.00030 0.00011 -0.00017 0.00006 -0.00002 -0.00013 -0.00005 0.00004 -0.00001 0.00018 -0.00013 0.00012 0.00001 0.00002 -0.00015 0.00014 0.00003 -0.00012 0.00009 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00006 0.00006 0.00000 -0.00015 0.00005 0.00010 -0.00005 -0.00013 0.00017 -0.00006 0.00002 0.00004 -0.00002 0.00011 -0.00009 -0.00003 0.00002 0.00002 0.00006 -0.00010 0.00003 0.00009 -0.00042 0.00146 0.00119 -0.00132 -0.00129 -0.00089 -0.00095 -0.00083 -0.00101 -0.00107 -0.00096 0.00005 0.00001 0.00018 0.00014 -0.00003 -0.00008 -0.00015 -0.00020 -0.00002 -0.00002 0.00000 0.00014 0.00013 0.00015 -0.00010 -0.00010 -0.00009 -0.00036 -0.00009 -0.00032 -0.00005 0.00023 0.00024 -0.00003 -0.00001 0.00003 0.00008 0.00007 0.00012 0.00006 0.00001 0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00003 -0.00007 -0.00012 -0.00003 -0.00007 0.00001 -0.00001 0.00006 0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00005 -0.00006 -0.00002 -0.00003 0.00004 0.00005 0.00007 0.00008 0.00016 0.00008 0.00001 0.00012 0.00012 -0.00005 -0.00007 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00021 -0.00001 0.00005 -0.00003 0.00011 0.00001 0.00003 0.00004 -0.00005 -0.00015 0.00000 -0.00003 0.00002 0.00005 -0.00004 0.00000 0.00001 -0.00005 0.00004 0.00004 0.00006 -0.00001 -0.00006 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00017 0.00016 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00006 0.00043 0.00123 0.00101 -0.00197 -0.00194 0.00035 0.00049 0.00033 0.00069 0.00083 0.00066 0.00012 0.00028 -0.00022 -0.00006 -0.00011 -0.00010 0.00023 0.00023 -0.00012 -0.00011 -0.00014 -0.00024 -0.00023 -0.00026 -0.00005 -0.00004 -0.00007 -0.00021 0.00003 -0.00036 -0.00013 0.00037 0.00016 0.00015 -0.00006 -0.00005 -0.00013 -0.00006 -0.00013 -0.00014 -0.00006 0.00008 0.00016 -0.00005 0.00002 -0.00008 -0.00001 -0.00001 0.00004 0.00003 0.00008 0.00005 0.00010 -0.00002 0.00003 0.00005 0.00007 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00005 -0.00010 -0.00008 0.00050 0.00028 -0.00010 0.00009 -0.00007 0.00006 -0.00005 0.00002 -0.00007 -0.00001 -0.00005 -0.00014 -0.00010 -0.00001 -0.00001 -0.00003 0.00000 0.00008 -0.00003 -0.00002 -0.00002 -0.00012 -0.00009 -0.00001 0.00009 -0.00002 0.00007 -0.00002 -0.00010 -0.00002 0.00000 -0.00051 0.00010 -0.00012 0.00003 0.00009 -0.00012 -0.00002 0.00008 -0.00006 0.00003 -0.00012 0.00010 0.00003 0.00008 -0.00020 0.00015 0.00004 -0.00017 0.00013 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00005 0.00009 -0.00004 -0.00032 0.00021 0.00011 -0.00004 -0.00008 0.00011 -0.00004 0.00004 0.00000 -0.00004 0.00016 -0.00012 -0.00006 0.00003 0.00003 0.00008 -0.00013 0.00005 0.00003 0.00002 0.00269 0.00220 -0.00329 -0.00322 -0.00054 -0.00045 -0.00050 -0.00032 -0.00024 -0.00029 0.00017 0.00028 -0.00004 0.00008 -0.00014 -0.00018 0.00008 0.00004 -0.00014 -0.00013 -0.00015 -0.00010 -0.00009 -0.00011 -0.00015 -0.00014 -0.00016 -0.00057 -0.00006 -0.00068 -0.00017 0.00059 0.00040 0.00012 -0.00007 -0.00002 -0.00005 0.00002 -0.00001 -0.00008 -0.00005 0.00012 0.00015 0.00001 0.00004 -0.00006 -0.00003 -0.00009 -0.00008 0.00000 0.00001 0.00007 0.00009 0.00004 0.00007 0.00005 0.00004 0.00004 0.00004 -0.00002 -0.00006 -0.00005 -0.00008 -0.00004 0.00000 -0.00003 0.00000 2.67042 2.68806 2.25524 2.90429 2.67393 2.67452 2.95069 2.79717 2.09366 2.67060 2.06956 2.67161 2.67259 2.07153 2.08564 2.08427 2.08504 2.66316 2.06688 2.06961 2.67243 2.66722 2.66945 2.06805 2.66881 2.06751 2.67310 2.06982 2.67356 2.07019 2.06925 2.12344 2.10233 2.08673 2.09288 1.94620 1.95209 1.89006 1.92333 1.88555 1.86316 2.08521 2.09874 2.09921 2.15468 2.01462 2.11188 2.09329 2.09495 2.09494 1.93612 1.92992 1.90749 1.89684 1.90196 1.89074 2.07835 2.07766 2.12717 2.10464 2.09239 2.08610 2.14239 2.02167 2.11591 2.07496 2.10664 2.10157 2.08045 2.07830 2.12444 2.10575 2.08006 2.09737 2.10153 2.08511 2.09653 2.08765 2.09718 2.09836 3.14489 3.13298 -0.48887 2.72038 -0.70709 2.51980 -1.39018 0.77240 2.82071 1.69792 -2.42269 -0.37438 3.09691 -0.05164 0.00900 -3.13955 -3.08387 0.06211 0.00452 -3.13268 -3.10537 1.07198 -1.00784 0.99908 -1.10676 3.09660 -1.03038 -3.13622 1.06715 -3.08659 -0.01628 0.06196 3.13227 3.08552 -0.05902 0.00978 -3.13476 -0.01112 -3.14139 3.12608 -0.00418 0.00401 3.13431 -3.13455 -0.00425 -3.06866 0.06677 -0.01687 3.11857 3.06811 -0.07018 0.01041 -3.12788 0.01012 -3.13551 -3.12533 0.01222 0.00292 3.14104 3.14112 -0.00394 0.00283 3.14115 -3.13468 0.00364 -0.00945 3.13542 3.13563 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000020 0.005401 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.252729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 17 6 11 12 4 5 7 8 12 18 6 19 9 10 20 21 22 23 10 24 25 13 14 15 26 16 27 17 28 17 29 30 1.4129 1.4223 1.1935 1.5368 1.415 1.4153 1.5615 1.4802 1.108 1.4132 1.0952 1.4138 1.4143 1.0962 1.1037 1.103 1.1034 1.4092 1.0938 1.0952 1.4142 1.4115 1.4127 1.0944 1.4122 1.0941 1.4145 1.0953 1.4148 1.0955 1.095 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 5 3 3 3 8 8 12 3 3 6 1 1 5 3 3 10 4 4 4 21 21 22 6 6 10 7 7 9 1 1 13 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 7 7 8 12 18 12 18 18 6 19 19 5 9 9 10 20 20 21 22 23 22 23 23 10 24 24 9 25 25 13 14 14 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 121.6935 120.4492 119.5678 119.9115 111.5044 111.8538 108.2935 110.1939 108.0375 106.7494 119.4806 120.2437 120.2745 123.4496 115.4402 120.9932 119.9345 120.0411 120.0238 110.9302 110.5754 109.2903 108.6823 108.976 108.3311 119.0829 119.0398 121.8771 120.59 119.8802 119.5267 122.7679 115.8214 121.2264 118.8888 120.7059 120.4043 119.2035 119.075 121.7212 120.6532 119.169 120.1773 120.4123 119.4667 120.1207 119.6088 120.1667 120.2242 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 2 12 4 11 -1 180.1872 -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 11 11 6 6 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 12 12 12 18 18 18 3 3 19 19 1 1 5 5 3 3 20 20 6 6 24 24 1 1 14 14 1 1 13 13 11 11 26 26 11 11 27 27 13 13 28 28 14 14 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 11 11 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 13 14 8 12 18 8 12 18 6 19 6 19 10 20 10 20 21 22 23 21 22 23 21 22 23 1 9 1 9 10 24 10 24 9 25 9 25 7 25 7 25 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 -28.1645 155.7401 -40.3247 144.5584 -79.6207 44.281 161.6433 97.3023 -138.796 -21.4337 177.4301 -2.975 0.5177 -179.8874 -176.6851 3.5685 0.2546 -179.4918 -177.9166 61.427 -57.7366 57.2488 -63.4075 177.4288 -59.0279 -179.6842 61.1521 -176.8159 -0.9296 3.5893 179.4756 176.7532 -3.4047 0.5536 -179.6043 -0.6361 -179.9857 179.1103 -0.2393 0.2339 179.5858 -179.6035 -0.2516 -175.8221 3.8237 -0.963 178.6828 175.795 -4.0163 0.5965 -179.2148 0.5762 -179.6569 -179.0707 0.6962 0.1646 179.966 179.9707 -0.2278 0.1633 179.9778 -179.6012 0.2134 -0.5394 179.6461 179.6605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,10,7,13,14,9,5,12,4,3,11,6,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:30ON1C3CC3C3C3CC3C3C3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s4;s6;s7s9;s1;s2s4;s11;s11;s13;s14;s15s16;s4;s5;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.831081 0.000000 3.658892 3.501303 0.000000 4.887335 2.645909 1.491419 0.000000 2.387103 3.859216 1.394886 2.500320 0.000000 1.361133 5.077338 2.416186 3.782176 1.394983 0.000000 4.150981 4.528517 1.394717 2.499718 2.415843 2.789848 0.000000 5.309276 3.473292 2.522906 1.540735 3.104110 4.398318 3.578136 0.000000 2.386827 5.833384 2.789840 4.281258 2.416020 1.394936 2.416076 5.077755 0.000000 3.658679 5.602694 2.415810 3.781516 2.789578 2.416060 1.394770 4.744630 1.394975 0.000000 1.384757 5.484977 4.201736 5.183735 2.858344 2.349868 4.948713 5.616943 3.515488 4.673557 0.000000 5.275102 1.160505 2.473825 1.485468 3.061358 4.359115 3.534857 2.473191 5.037626 4.703464 5.190683 0.000000 2.386759 4.917619 4.258497 5.141072 3.144223 2.845220 4.958915 5.871831 3.814809 4.774893 1.382967 4.839616 0.000000 2.386349 6.155363 5.198964 5.993705 3.815554 3.494667 6.095362 6.132028 4.726430 5.899922 1.383157 5.942679 2.416011 0.000000 3.658511 5.100042 5.310413 5.933716 4.259096 4.189428 6.137605 6.605816 5.198362 6.089417 2.395272 5.320152 1.394958 2.789754 0.000000 3.658139 6.301810 6.090317 6.685746 4.775985 4.654806 7.087295 6.837843 5.899809 7.006291 2.395303 6.339889 2.789758 1.394817 2.415976 0.000000 4.150598 5.811675 6.138338 6.659082 4.960033 4.933294 7.105620 7.055183 6.095132 7.086992 2.765841 6.057255 2.416095 2.415976 1.394913 1.394852 0.000000 5.752608 3.144311 2.119993 1.098732 3.395516 4.536109 2.550317 2.128740 4.752429 3.943131 6.150252 2.085184 6.038396 7.035986 6.855934 7.748709 7.667731 0.000000 2.637024 3.567930 2.150809 2.700333 1.087357 2.159387 3.398382 2.955786 3.403973 3.876760 2.670803 2.937624 3.032306 3.308504 3.890951 4.109586 4.357344 3.758656 0.000000 5.237613 4.776223 2.164758 2.723157 3.407141 3.876492 1.086757 3.819844 3.394261 2.144158 6.010135 3.780935 5.938282 7.151175 7.055903 8.102978 8.061235 2.306557 4.303836 0.000000 6.353109 3.536631 3.466191 2.183271 4.128575 5.459015 4.442745 1.096211 6.125743 5.700171 6.557215 2.724881 6.724071 7.004158 7.324124 7.581770 7.731609 2.437815 3.889574 4.493103 0.000000 4.856454 3.571913 2.854590 2.201538 2.917604 4.192634 4.104824 1.095953 5.126401 5.090648 5.012175 2.757116 5.390156 5.328461 6.030908 5.975530 6.300663 3.064861 2.420436 4.573226 1.765110 0.000000 5.434915 4.501308 2.757376 2.185377 3.388224 4.483670 3.514073 1.095866 4.984880 4.579428 5.979130 3.431205 6.400747 6.502467 7.280004 7.369305 7.724436 2.495617 3.444195 3.693727 1.772762 1.771648 0.000000 2.635227 6.836060 3.876428 5.367844 3.403001 2.158143 3.398516 6.129322 1.086602 2.151134 3.814523 6.090754 4.172110 4.978377 5.552035 6.180757 6.420507 5.816394 4.305569 4.285718 7.188954 6.130045 5.981865 0.000000 4.537307 6.482496 3.400117 4.652310 3.875670 3.400165 2.154172 5.633466 2.153990 1.086092 5.601146 5.594378 5.659912 6.848432 6.975839 7.970339 8.025487 4.617790 4.962838 2.465384 6.535886 6.074621 5.373832 2.475584 0.000000 2.653940 4.745854 3.902698 4.882323 3.046555 2.683072 4.369903 5.856226 3.326383 4.124616 2.167130 4.619104 1.086055 3.409464 2.138719 3.875381 3.390274 5.642379 3.258835 5.287275 6.713193 5.570532 6.358521 3.698324 4.922372 0.000000 2.629832 6.835449 5.549017 6.357673 4.168961 3.788365 6.416712 6.282400 4.973597 6.176396 2.153055 6.500650 3.400338 1.085689 3.875442 2.152972 3.399333 7.395809 3.677907 7.475961 7.175577 5.431392 6.506071 5.162799 7.102210 4.310640 0.000000 4.537550 5.064233 5.735924 6.260169 4.875311 4.883665 6.489348 7.088986 5.750030 6.495520 3.381762 5.462068 2.154346 3.875842 1.086098 3.400113 2.154009 7.091925 4.583643 7.314825 7.726980 6.613698 7.838228 6.114116 7.319231 2.457598 4.961529 0.000000 4.536990 7.069057 6.977432 7.484950 5.661547 5.582283 8.026430 7.466558 6.848661 7.970829 3.381805 7.137001 3.875907 2.154147 3.400222 1.086149 2.154069 8.569487 4.908737 9.039039 8.153174 6.519990 7.982018 7.106894 8.944157 4.961492 2.479608 4.297013 0.000000 5.236639 6.278382 7.052092 7.442926 5.936509 5.992547 8.055299 7.818386 7.146289 8.096685 3.851882 6.686621 3.400264 3.400172 2.154089 2.154109 1.086042 8.439298 5.275392 8.972548 8.400258 7.043882 8.558808 7.475144 9.031344 4.283222 4.296075 2.480716 2.480906 0.000000 0.6732579 0.3396481 0.2672581 -9.94274 -9.92891 -9.91570 -9.91109 -9.91091 -9.91076 -9.90869 -9.90747 -9.90708 -9.90608 -9.90540 -9.90247 -1.01592 -0.85050 -0.80897 -0.79147 -0.75560 -0.70668 -0.68928 -0.68584 -0.66905 -0.61320 -0.59111 -0.56486 -0.55889 -0.53682 -0.50951 -0.48306 -0.46270 -0.44620 -0.43481 -0.43021 -0.41868 -0.40302 -0.40036 -0.39029 -0.38585 -0.36997 -0.36101 -0.35068 -0.34610 -0.33542 -0.32938 -0.32610 -0.32012 -0.30749 -0.29728 -0.29439 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7.494800 8.201863 6.098830 5.781208 8.437705 8.378777 6.956536 8.197866 3.427337 7.826745 3.929307 2.171773 3.440197 1.095507 2.181172 9.251202 5.459371 9.498047 9.102414 7.477226 8.911474 7.020265 9.117878 5.023562 2.526490 4.349277 0.000000 5.330347 6.765441 7.539411 8.008597 6.257731 6.255416 8.623684 8.472636 7.527095 8.613221 3.912147 7.224119 3.447215 3.445362 2.180949 2.181864 1.095002 8.974417 5.463771 9.610165 9.039034 7.713427 9.234240 7.775145 9.594350 4.351640 4.363553 2.515355 2.515797 0.000000 0.6860540 0.3064508 0.2375985 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7479 LenP2D= 24840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.113556673884 -708.170294549296 -0.056737875412 -708.280003912118 -0.109709362822 -707.923851442440 0.356152469679 -708.346536016895 -0.422684574455 -708.376500833978 -0.029964817083 -708.377550075133 -0.001049241156 -708.377623041488 -0.000072966355 -708.377628084086 -0.000005042598 -708.377563699859 0.000064384227 -708.377563348627 0.000000351232 -708.377564034342 -0.000000685715 -708.377564078946 -0.000000044604 -708.377564138164 -0.000000059218 -708.377564142378 -0.000000004214 -708.377564142445 -0.000000000067 -708.377564142478 -0.000000000033 -708.377564142470 0.000000000009 -708.377564142 18 7.058200045686e+02 -3.819347858775e+03 1.319311436698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.67481665e-01 6.82128297e-01 -5.13518832e-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 8 7 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 0.019495351 0.029716278 -0.017183759 0.031252718 -0.056079654 0.035367713 0.002876100 0.001658942 0.003091970 -0.008612913 -0.019810723 -0.002078216 -0.001140203 -0.007679458 -0.005887159 -0.021543090 -0.005438657 0.006557165 -0.011466453 0.003306917 0.005041510 -0.000410756 -0.004973562 -0.007598149 0.004140307 0.016953838 0.003220781 -0.002868155 0.006251216 0.000490997 -0.002823691 0.000041820 -0.001468907 -0.031393787 0.057298692 -0.035368546 -0.000001452 -0.007615174 0.023623044 0.008844874 0.002528744 -0.018395671 0.000036800 -0.003225677 0.008644953 0.007864168 -0.002632672 -0.005404835 0.009952184 -0.011755774 0.002769338 -0.004556647 0.000308771 0.004274733 0.004832445 -0.003767283 -0.000647904 -0.005992151 -0.003121580 0.001519322 -0.002824553 -0.004696996 -0.000593886 0.004966368 0.000251999 -0.000923752 -0.002121220 0.004991939 -0.000674733 0.005223462 0.003601412 0.000138429 -0.002438452 0.004839905 0.002670990 -0.005900888 0.003463996 0.000981306 -0.002497429 0.004237247 -0.004506135 -0.000688760 -0.002254914 0.005666223 0.003890596 -0.001499960 -0.004633708 0.003905224 -0.004899632 0.001306887 0.057298692 0.013400416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.394129001359 -708.394239544871 -0.000110543512 -708.394238577063 0.000000967808 -708.394240419784 -0.000001842720 -708.394451866962 -0.000211447178 -708.394452277855 -0.000000410893 -708.394451994690 0.000000283165 -708.394452513458 -0.000000518769 -708.394452549729 -0.000000036271 -708.394452552770 -0.000000003041 -708.394452552906 -0.000000000136 -708.394452552974 -0.000000000068 -708.394452553 12 7.046891839206e+02 -3.765594190762e+03 1.293149353242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.807663 -14.016604 -9.979100 -9.972347 -9.964300 -9.950561 -9.938147 -9.921404 -9.918104 -9.916746 -9.915775 -9.914029 -9.913707 -9.912779 -9.912212 -9.911311 -9.908779 -0.988336 -0.840645 -0.799804 -0.780950 -0.749428 -0.699979 -0.685260 -0.682060 -0.663993 -0.611633 -0.585436 -0.563918 -0.551125 -0.532294 -0.499731 -0.480603 -0.460111 -0.443264 -0.426164 -0.421963 -0.413762 -0.400497 -0.398527 -0.391290 -0.382550 -0.363243 -0.357556 -0.355519 -0.348069 -0.335654 -0.328666 -0.325899 -0.318472 -0.303439 -0.300000 -0.296012 -0.289728 -0.288356 -0.239058 -0.232874 -0.231583 -0.198894 -0.056283 -0.050474 -0.042344 -0.031867 -0.016019 -0.010701 0.059255 0.068353 0.078681 0.087226 0.098348 0.101558 0.110729 0.114450 0.129015 0.130405 0.137277 0.142732 0.148005 0.149029 0.154622 0.155628 0.165622 0.170388 0.188389 0.192777 0.204792 0.215596 0.218345 0.221722 0.237999 0.252405 0.258997 0.260963 0.266318 0.273568 0.280321 0.286462 0.293390 0.303435 0.317486 0.321536 0.333277 0.338245 0.342709 0.347120 0.353828 0.358876 0.361673 0.362875 0.367477 0.372044 0.380908 0.391173 0.396200 0.402382 0.405999 0.408765 0.413999 0.423384 0.428998 0.432169 0.436902 0.448279 0.461598 0.474642 0.483144 0.498389 0.506592 0.520613 0.536061 0.542390 0.558107 0.589833 0.606087 0.610314 0.614859 0.621185 0.630195 0.638867 0.646187 0.655065 0.672316 0.685942 0.708972 0.720006 0.745420 0.782364 0.809292 0.862705 0.884619 0.898887 0.909158 0.918335 0.919985 0.944537 0.945680 0.956351 0.979495 1.010424 1.020947 1.041096 1.053543 1.076673 1.086289 1.091869 1.101033 1.126378 1.139461 1.170442 1.180982 1.239885 1.253167 1.300293 1.325049 1.338153 1.376998 1.470868 1.481189 1.803447 22.272166 22.300915 22.498679 22.513566 22.529933 22.551193 22.559245 22.589001 22.624067 22.641424 22.654137 22.666293 22.695813 22.762189 22.770264 31.487374 41.571673 29.115385 22.047845 15.956668 15.957135 15.957632 15.948710 15.955559 15.955839 15.952877 15.954822 15.954371 15.956201 15.956080 15.954681 15.956947 15.954695 15.956251 2.550840 2.169908 1.546611 1.544360 1.530092 1.702029 1.604047 1.622098 1.726863 1.440746 1.659619 1.468537 1.540433 1.519109 1.340421 1.238161 1.157833 1.367977 1.376205 1.372927 1.394808 1.246062 1.259246 1.175374 1.189258 1.240926 1.328506 1.456821 1.165981 1.306221 1.378104 1.380423 1.444654 1.731366 1.770834 1.457618 1.568373 1.484470 1.198174 1.236988 1.271092 1.688779 1.397125 1.517601 1.413979 1.633014 1.722732 1.822902 2.091623 1.491181 1.589525 1.481019 1.553643 1.162327 1.297433 1.328381 1.321055 1.186687 1.191052 1.282708 1.324631 1.449545 1.294680 1.280895 1.389513 1.182672 1.804404 1.792344 1.341299 0.979158 1.341729 1.140630 1.384556 1.359302 1.279091 1.202252 1.484459 1.245920 1.485383 1.491484 1.397944 1.475110 1.383144 1.429292 1.661341 1.844222 1.569906 1.773808 1.575296 1.812675 1.589543 1.734827 1.593736 1.662900 1.869314 1.718277 1.839496 1.875216 1.789723 1.630734 1.991911 1.989350 1.877162 1.923270 2.175099 1.676131 1.935551 1.584460 1.905350 1.689319 1.933334 2.095060 1.989217 2.090459 1.894840 2.115644 2.657149 2.835998 2.558485 2.885836 1.968530 2.032438 1.913641 1.845013 2.169181 2.079088 2.772024 2.573634 2.286169 2.342680 3.816118 2.929167 2.701750 2.933560 2.893805 2.847390 2.910043 2.949302 3.094346 2.927543 3.088753 3.068411 3.006128 3.053313 2.978158 2.826472 2.773575 2.686140 2.757683 2.604822 2.635584 2.587814 2.791626 2.718891 2.783214 2.771683 3.026560 3.657513 2.826158 2.941488 2.919407 5.501773 57.407957 57.408279 57.415124 57.406438 57.406024 57.406195 57.407660 57.394156 57.393156 57.395890 57.387470 57.394185 57.402497 57.381726 57.383888 80.060737 105.840093 7.046891839206D+02 PT2629.400S 2017-08-28T18:04:23.000+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 O N 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.13226 0.85941 0.93902 0.90889 0.98745 1.16680 1.29610 0.19778 0.35856 0.46471 1.16044 0.82962 0.95337 0.74885 0.87544 0.96433 0.86931 0.21122 0.18849 0.21087 1.17442 0.81396 0.75582 0.39747 0.90810 0.88431 0.78242 -0.28330 -0.17390 0.18732 1.17428 0.81404 0.72474 0.65891 0.91433 0.84845 0.88632 0.14186 0.05422 0.06162 1.17429 0.81396 0.74365 0.57250 0.91699 0.92706 0.80142 0.11027 0.20128 0.25935 1.17446 0.81397 0.77520 0.31436 0.75104 0.96286 0.81450 -0.02281 -0.09394 0.17180 1.17436 0.81408 0.74784 0.56792 0.92965 0.90447 0.78853 0.21215 0.08198 0.25049 1.17427 0.81433 0.72757 0.70430 0.93662 0.93482 0.82782 0.22760 0.21426 0.10923 1.17435 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23 24 25 26 27 28 29 30 O N 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 -0.310979 -0.011937 0.553374 -0.278758 -0.520767 0.338559 -0.471469 -0.670800 -0.399917 -0.189711 0.346975 -0.186204 -0.355412 -0.387524 -0.202269 -0.194402 -0.249285 0.252350 0.285203 0.235959 0.232857 0.237265 0.233204 0.261954 0.231857 0.268369 0.256745 0.233356 0.230024 0.231382 0.00000 -6.44067463e-01 7.17806049e-01 -5.84379345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6371 1.8245 -1.4853 2.8662 -79.7447 -107.5967 -99.0845 -7.8069 0.6894 4.8396 15.7306 -12.1214 -3.6092 -7.8069 0.6894 4.8396 -21.1842 80.6146 -1.5508 9.2217 -17.8125 -20.1771 12.1847 1.3192 -9.1952 -23.7302 -3793.7376 -1796.3272 -480.0232 -72.6080 -136.5035 -101.3844 111.9738 -38.7477 21.8958 -934.8935 -762.5463 -383.1365 11.4253 22.4095 10.1493 0 -708.3944526 8.036E-9 3.99E-5 11.6953212,-9.0119681,-2.6833531,-5.8042469,0.5125272,3.5980876 C01 [X(C15H13N1O1)] -0.6440675 0.717806 -0.5843793 @ 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-0.000004818 0.000002943 0.000007018 -0.000006404 -0.000010016 -0.000003102 -0.000004117 0.000005233 -0.000005698 -0.000006918 0.000005978 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,10,7,13,14,9,5,12,4,3,11,6,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:30ON1C3CC3C3C3CC3C3C3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s4;s6;s7s9;s1;s2s4;s11;s11;s13;s14;s15s16;s4;s5;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000118006 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:8,17,15,16,10,7,13,14,9,5,12,4,3,11,6,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:30ON1C3CC3C3C3CC3C3C3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s4;s6;s7s9;s1;s2s4;s11;s11;s13;s14;s15s16;s4;s5;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32328.inp" -scrdir="/scratch/" chk=000118006-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118006 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 16 14 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 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 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 2 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 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| 0.000202 0.000051 0.112025 0.031178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.871820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.3612326973 196 460 196 59 59 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 30 30 30 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 0 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,10,7,13,14,9,5,12,4,3,11,6,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:30ON1C3CC3C3C3CC3C3C3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s4;s6;s7s9;s1;s2s4;s11;s11;s13;s14;s15s16;s4;s5;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.798267 0.000000 3.761570 3.548457 0.000000 5.049925 2.673634 1.536837 0.000000 2.488879 3.727386 1.415018 2.562862 0.000000 1.412856 5.030192 2.442895 3.856632 1.413224 0.000000 4.225713 4.769143 1.415260 2.551740 2.449999 2.816266 0.000000 5.608398 3.526621 2.561128 1.561464 3.308794 4.552404 3.458751 0.000000 2.389819 5.965125 2.837766 4.373515 2.460459 1.413828 2.452516 5.119818 0.000000 3.688245 5.846762 2.449682 3.853694 2.826642 2.433476 1.414323 4.660367 1.409241 0.000000 1.422311 5.502577 4.395926 5.416045 2.996175 2.476012 5.172628 5.975442 3.683842 4.881660 0.000000 5.310681 1.193473 2.499275 1.480189 2.973786 4.342380 3.702719 2.494958 5.141678 4.873944 5.297849 0.000000 2.490031 4.748514 4.431875 5.249615 3.169837 3.043760 5.330311 6.052828 4.251306 5.252365 1.414199 4.794872 0.000000 2.400867 6.493078 5.561797 6.489331 4.149473 3.643259 6.370635 6.802548 4.785429 6.041383 1.411494 6.352642 2.462102 0.000000 3.758664 5.157060 5.622855 6.209313 4.400148 4.426303 6.636322 6.932632 5.661472 6.648572 2.434308 5.490265 1.412656 2.828649 0.000000 3.702084 6.793233 6.548464 7.285731 5.150115 4.857478 7.494768 7.597681 6.071051 7.285275 2.435537 6.889382 2.833811 1.412221 2.445438 0.000000 4.235653 6.195185 6.578432 7.165199 5.257403 5.178224 7.613974 7.657492 6.443159 7.550840 2.817152 6.510100 2.456412 2.453374 1.414506 1.414836 0.000000 5.884873 3.176437 2.158324 1.107953 3.435025 4.590960 2.623527 2.176488 4.840390 4.029852 6.345628 2.088962 6.114062 7.489498 7.097240 8.308361 8.137205 0.000000 2.754796 3.220292 2.182392 2.772083 1.095191 2.181105 3.444265 3.330558 3.451139 3.921816 2.736466 2.720021 2.744973 3.741308 3.744120 4.526081 4.530401 3.796931 0.000000 5.321608 5.102161 2.181284 2.750774 3.443800 3.912421 1.096214 3.592270 3.443438 2.180255 6.250518 4.000265 6.334407 7.451214 7.603426 8.552864 8.624143 2.378693 4.351361 0.000000 6.628004 3.577666 3.521215 2.210775 4.297007 5.599454 4.387278 1.103674 6.189044 5.667477 6.878238 2.743650 6.836427 7.668955 7.586489 8.345977 8.308701 2.517780 4.183575 4.346985 0.000000 5.126591 3.640381 2.830343 2.205725 3.087077 4.291302 3.918554 1.102964 5.081392 4.916720 5.363527 2.786343 5.555445 6.023087 6.351213 6.767957 6.916940 3.099320 2.856842 4.304292 1.792898 0.000000 5.817487 4.548279 2.781368 2.189492 3.667323 4.693622 3.259334 1.103358 4.999395 4.380325 6.410286 3.441447 6.663171 7.222120 7.664111 8.157044 8.357946 2.506831 3.941941 3.247437 1.796511 1.788692 0.000000 2.572453 6.973424 3.931234 5.466939 3.441083 2.167142 3.454295 6.170586 1.093759 2.193230 3.928855 6.201128 4.641231 4.880729 6.017800 6.202846 6.690510 5.917745 4.339818 4.361260 7.251197 6.075907 5.998586 0.000000 4.557690 6.806678 3.441474 4.727803 3.921840 3.426255 2.177872 5.494605 2.169490 1.095200 5.820871 5.815562 6.218804 6.947666 7.623483 8.225725 8.525845 4.716927 5.017015 2.508444 6.458226 5.843745 5.070690 2.526718 0.000000 2.755570 4.226382 3.878500 4.703646 2.835578 2.836199 4.695553 5.740529 3.887536 4.696726 2.185904 4.238518 1.094372 3.453815 2.181301 3.928091 3.448492 5.439484 2.627639 5.634067 6.509973 5.435945 6.348796 4.388926 5.637167 0.000000 2.584260 7.232853 5.890530 6.893918 4.526025 3.861945 6.572740 7.046714 4.834240 6.120568 2.165705 6.956854 3.442679 1.094093 3.922446 2.194583 3.454849 7.892113 4.259603 7.650809 7.960983 6.232120 7.324326 4.799155 6.953088 4.343159 0.000000 4.651188 4.984222 6.010764 6.436808 4.944903 5.127832 7.043419 7.281254 6.311449 7.170290 3.425162 5.518457 2.168773 3.923947 1.095312 3.440446 2.181321 7.238573 4.277971 7.932243 7.831636 6.796014 8.095739 6.726611 8.132835 2.500417 5.017678 0.000000 4.570616 7.721038 7.494800 8.201863 6.098830 5.781208 8.437705 8.378776 6.956536 8.197867 3.427337 7.826745 3.929306 2.171773 3.440196 1.095506 2.181171 9.251201 5.459370 9.498047 9.102413 7.477225 8.911473 7.020265 9.117877 5.023562 2.526489 4.349277 0.000000 5.330347 6.765442 7.539411 8.008597 6.257731 6.255416 8.623685 8.472636 7.527095 8.613221 3.912147 7.224120 3.447214 3.445362 2.180950 2.181864 1.095002 8.974417 5.463772 9.610165 9.039034 7.713426 9.234240 7.775144 9.594349 4.351641 4.363552 2.515356 2.515796 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:8,17,15,16,10,7,13,14,9,5,12,4,3,11,6,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.3,14.3,15.3,16.1/rA:30ON1C3CC3C3C3CC3C3C3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s3;s4;s6;s7s9;s1;s2s4;s11;s11;s13;s14;s15s16;s4;s5;s7;s8;s8;s8;s9;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6860541 0.3064508 0.2375985 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= 8256 NPrTT= 42591 LenC2= 7479 LenP2D= 24840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 195 195 195 195 195 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.150160406544 -708.185617861558 -0.035457455014 -708.283995091970 -0.098377230412 -708.000994465999 0.283000625971 -708.372279269612 -0.371284803613 -708.392898113709 -0.020618844097 -708.394281519928 -0.001383406219 -708.394406813148 -0.000125293220 -708.394412466495 -0.000005653347 -708.394400913393 0.000011553102 -708.394399608363 0.000001305030 -708.394401443631 -0.000001835268 -708.394401516282 -0.000000072652 -708.394401656376 -0.000000140094 -708.394401663015 -0.000000006639 -708.394401663130 -0.000000000114 -708.394401663141 -0.000000000011 -708.394401663127 0.000000000013 -708.394401663 18 7.046894621750e+02 -3.765594564438e+03 1.293149467903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 2818572288 MDV= 2632064892 LenX= 2632064892 LenY= 2632026035 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201980. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 3.88D+02 1.15D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.21D+02 2.35D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 6.51D-01 8.75D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 5.73D-04 2.23D-03. 65 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 6.80D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 3.41D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.06D-15 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.340 25.969 171.453 14.489 -8.333 111.558 370.907 60.877 338.780 40.332 -33.217 203.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.600S 2017-08-28T18:07:29.000+02:00 -18.80767 -14.01660 -9.97910 -9.97234 -9.96430 -9.95056 -9.93814 -9.92140 -9.91810 -9.91675 -9.91578 -9.91402 -9.91370 -9.91277 -9.91221 -9.91130 -9.90877 -0.98834 -0.84065 -0.79980 -0.78092 -0.74943 -0.69998 -0.68526 -0.68206 -0.66400 -0.61163 -0.58544 -0.56392 -0.55112 -0.53229 -0.49972 -0.48060 -0.46010 -0.44326 -0.42616 -0.42196 -0.41376 -0.40050 -0.39853 -0.39129 -0.38256 -0.36324 -0.35756 -0.35552 -0.34807 -0.33565 -0.32867 -0.32590 -0.31847 -0.30344 -0.30000 -0.29601 -0.28973 -0.28836 -0.23906 -0.23288 -0.23158 -0.19890 -0.05628 -0.05047 -0.04235 -0.03187 -0.01602 -0.01070 0.05926 0.06835 0.07868 0.08724 0.09835 0.10156 0.11073 0.11445 0.12901 0.13041 0.13728 0.14273 0.14800 0.14903 0.15462 0.15563 0.16562 0.17039 0.18839 0.19278 0.20479 0.21560 0.21834 0.22173 0.23800 0.25240 0.25900 0.26096 0.26632 0.27355 0.28032 0.28646 0.29338 0.30343 0.31748 0.32154 0.33328 0.33825 0.34270 0.34712 0.35384 0.35888 0.36168 0.36287 0.36748 0.37204 0.38094 0.39120 0.39620 0.40244 0.40602 0.40878 0.41400 0.42339 0.42900 0.43220 0.43690 0.44828 0.46160 0.47466 0.48314 0.49839 0.50660 0.52062 0.53607 0.54238 0.55811 0.58984 0.60609 0.61031 0.61485 0.62118 0.63021 0.63887 0.64618 0.65505 0.67230 0.68594 0.70897 0.72001 0.74540 0.78236 0.80930 0.86270 0.88461 0.89888 0.90915 0.91833 0.91998 0.94454 0.94568 0.95636 0.97949 1.01043 1.02095 1.04108 1.05356 1.07667 1.08629 1.09187 1.10102 1.12638 1.13947 1.17044 1.18098 1.23989 1.25317 1.30029 1.32505 1.33816 1.37701 1.47085 1.48119 1.80344 22.27217 22.30092 22.49868 22.51357 22.52993 22.55120 22.55925 22.58900 22.62407 22.64143 22.65414 22.66630 22.69581 22.76220 22.77026 31.48737 41.57167 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 O N 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 -0.310967 -0.011914 0.553374 -0.278753 -0.520746 0.338473 -0.471437 -0.670770 -0.399896 -0.189716 0.347062 -0.186254 -0.355432 -0.387566 -0.202231 -0.194389 -0.249289 0.252357 0.285196 0.235972 0.232854 0.237257 0.233203 0.261944 0.231863 0.268371 0.256733 0.233334 0.230007 0.231360 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 O N C C C C C C C C C C C C C C C -0.310967 -0.011914 0.553374 -0.026396 -0.235549 0.338473 -0.235465 0.032544 -0.137951 0.042147 0.347062 -0.186254 -0.087061 -0.130833 0.031104 0.035618 -0.017929 0.00000 -6.68336614e-01 -7.35951130e-01 5.32252489e-01 2.11339539e+02 2.59685471e+01 1.71452715e+02 1.44887643e+01 -8.33258160e+00 1.11557756e+02 -5.3392 -0.5522 -0.0004 0.0005 0.0005 6.6497 18.0030 30.8998 42.4558 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 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 17.8788 30.8108 42.3853 55.8799 104.4188 130.4624 185.5945 212.2014 219.3945 225.5560 292.9334 300.9012 319.6017 378.7577 410.1291 416.2071 455.1102 479.8897 535.3814 562.9196 582.8468 610.4445 615.7957 631.8283 691.3892 697.2765 707.1011 761.3580 796.6554 799.9300 835.1291 849.5148 894.5447 897.7899 913.0952 922.8018 969.4075 975.9158 986.7507 987.3086 989.1525 1007.7784 1019.8327 1053.4558 1078.4081 1078.6952 1096.4778 1142.8927 1167.7577 1173.1516 1174.9656 1194.5881 1231.2216 1262.3354 1286.6561 1308.6456 1319.7219 1381.0306 1387.3567 1390.5982 1436.9444 1443.3534 1468.5310 1470.1638 1473.7368 1481.8030 1594.3289 1596.1290 1606.8295 1613.7445 2190.1751 2996.4015 2999.3867 3101.5382 3106.6423 3127.8665 3133.0887 3142.2048 3147.1762 3151.3672 3157.4156 3166.1583 3174.7762 3175.2995 4.5571 5.0670 4.2695 5.4605 6.3363 3.9610 4.1755 3.5876 1.8119 1.8309 4.3619 4.8561 5.0523 5.0170 2.9803 6.6384 3.2056 3.4085 5.2437 7.6332 5.1560 5.8795 5.1656 5.5305 2.4018 2.6849 2.7647 1.6070 2.4456 2.1655 1.2655 2.9903 1.4515 1.4140 1.4494 2.7085 1.3636 1.3356 4.7573 5.5092 1.4306 2.3454 2.0905 2.0356 1.5244 1.8273 1.5631 1.9375 1.1470 1.1122 1.2161 2.0867 2.0895 1.7852 1.4016 1.3661 1.4262 6.6205 1.5368 3.3882 2.5715 2.4182 1.0501 2.0688 1.3470 1.7826 6.2811 6.5691 6.6292 6.5020 12.5668 1.0341 1.0828 1.1016 1.1014 1.0881 1.0851 1.0891 1.0917 1.0927 1.0929 1.0963 1.0978 1.1007 0.0009 0.0028 0.0045 0.0100 0.0407 0.0397 0.0847 0.0952 0.0514 0.0549 0.2205 0.2591 0.3041 0.4241 0.2954 0.6775 0.3912 0.4625 0.8855 1.4251 1.0320 1.2909 1.1541 1.3008 0.6764 0.7691 0.8144 0.5488 0.9145 0.8164 0.5200 1.2715 0.6843 0.6715 0.7120 1.3589 0.7550 0.7494 2.7291 3.1641 0.8247 1.4035 1.2810 1.3310 1.0445 1.2527 1.1072 1.4911 0.9216 0.9018 0.9892 1.7545 1.8662 1.6761 1.3671 1.3784 1.4635 7.4396 1.7428 3.8603 3.1284 2.9682 1.3343 2.6345 1.7236 2.3061 9.4068 9.8603 10.0844 9.9762 35.5166 5.4703 5.7391 6.2437 6.2629 6.2723 6.2756 6.3358 6.3706 6.3938 6.4195 6.4749 6.5193 6.5388 4.6120 0.7979 0.2961 2.5321 1.8432 0.2486 2.2242 2.1512 0.1676 0.3937 1.2775 0.6357 0.9575 2.5150 0.8348 1.9601 5.7300 17.9973 5.5192 0.4849 0.2801 1.6504 2.5647 2.7570 37.5438 23.7265 4.0185 86.6344 27.7238 30.2481 1.1144 12.5287 10.3096 3.7120 3.5635 53.4203 0.1266 0.7726 1.1941 1.1900 0.8650 1.0977 13.5623 6.1691 9.9937 17.7813 2.8069 2.8980 29.5013 15.3650 37.8139 107.6009 197.6000 69.1668 25.9126 0.5488 2.3812 4.8070 6.4638 6.7177 43.1398 25.7409 7.0362 174.6203 3.7010 34.2635 30.8856 129.7501 51.9302 5.4351 8.1978 20.1992 7.1309 27.1682 17.9121 6.9842 1.7984 8.6277 8.6578 13.8225 25.3943 12.8428 10.4424 5.2286 8 7 6 6 6 6 6 6 6 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