Gaussian 09 GINC-KIMIK2022 CBGUSER 000211597 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.13980959999986 0 1 AuxInfo=1/0/N:19,18,15,14,13,17,11,8,9,12,10,7,16,1,2,3,6,4,5/E:(14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3/rA:33FFFOONCCCC3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;s4;s6s7;s5s7;s6;s10;s11;s10;s12;s13s14;s1s2s3s12;s5;s17;s18;s7;s8;s8;s6;s9;s9;s11;s13;s14;s15;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18364.inp" -scrdir="/scratch/" chk=000211597.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211597 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 17 18 19 16 16 16 7 30 9 17 8 10 23 8 9 20 21 22 24 25 11 13 12 26 14 16 15 27 15 28 29 18 31 32 19 33 1.3431 1.3454 1.3456 1.4384 0.9915 1.4479 1.4562 1.4889 1.416 1.0309 1.5398 1.5393 1.1158 1.1137 1.1159 1.104 1.1018 1.4098 1.4184 1.3994 1.0884 1.3956 1.5101 1.3891 1.0884 1.4032 1.0885 1.0913 1.4436 1.1108 1.1106 1.2047 1.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 8 10 4 4 4 8 8 9 6 6 6 7 7 21 5 5 5 7 7 24 6 6 11 10 10 12 11 11 14 10 10 15 12 12 15 13 13 14 1 1 1 2 2 3 5 5 5 18 18 31 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 17 10 23 23 8 9 20 9 20 20 7 21 22 21 22 22 7 24 25 24 25 25 11 13 13 12 26 26 14 16 16 15 27 27 15 28 28 14 29 29 2 3 12 3 12 12 18 31 32 31 32 32 109.0454 113.3271 118.4724 110.8088 114.7579 105.2036 109.455 107.6097 112.9013 110.9405 110.4621 109.4253 109.429 111.9192 109.8698 108.8169 107.3471 101.6604 110.5069 109.4624 112.2284 112.6909 110.0035 122.0957 118.2469 119.4266 119.4079 120.3007 120.2879 121.344 117.7908 120.8651 119.8893 120.0905 120.0184 118.9714 121.6823 119.3462 120.9568 119.7532 119.2897 103.3647 103.3495 116.6096 103.6433 114.1619 114.1366 105.1315 108.1917 109.4124 112.007 111.8764 110.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 A56 A57 17 18 17 18 18 19 18 19 19 33 19 33 30 30 30 30 -1 -1 -2 -2 179.8343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3024 179.8303 180.169 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 30 30 30 17 17 17 9 9 9 10 10 10 23 23 23 8 8 23 23 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 6 6 13 13 6 6 11 11 10 10 26 26 11 11 16 16 11 11 11 14 14 14 10 10 27 27 12 12 28 28 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 9 9 9 17 17 17 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 8 9 20 7 24 25 18 31 32 7 21 22 7 21 22 11 13 11 13 6 21 22 6 21 22 6 21 22 5 24 25 5 24 25 5 24 25 12 26 12 26 15 27 15 27 14 16 14 16 15 28 15 28 1 2 3 1 2 3 14 29 14 29 13 29 13 29 -168.5217 -46.9428 73.1302 -168.7562 -49.4424 71.8582 172.3404 -67.8272 52.0393 -178.3047 61.2609 -57.603 -42.5993 -163.0336 78.1024 -26.6786 158.8768 -160.7173 24.838 58.7439 178.9089 -63.8276 -60.5628 59.6023 176.8658 174.8267 -65.0083 52.2552 61.7504 -56.333 178.8179 178.568 60.4845 -64.3646 -56.5608 -174.6443 60.5066 -173.7606 5.559 0.6205 179.9401 173.8319 -5.6845 -0.7652 179.7184 -0.2427 179.8287 -179.5624 0.509 -0.0009 -179.9329 179.9256 -0.0065 179.5518 -59.9107 59.0569 -0.3771 120.1604 -120.8721 0.529 -179.6943 -179.9542 -0.1776 -0.1442 -179.9219 179.7895 0.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8265 LenP2D= 26479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.05D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00288 0.00309 0.00432 0.00645 0.00878 0.01012 0.01271 0.01329 0.01456 0.01798 0.01923 0.02000 0.02048 0.02101 0.02121 0.02155 0.02171 0.02287 0.03484 0.04394 0.04548 0.05220 0.05548 0.05773 0.06092 0.06276 0.07581 0.08119 0.08864 0.10226 0.10365 0.10575 0.10801 0.10921 0.12476 0.13365 0.15283 0.15784 0.15916 0.15996 0.16013 0.16059 0.16071 0.16421 0.17955 0.18872 0.20365 0.21532 0.21977 0.22214 0.23190 0.23291 0.23617 0.23723 0.24773 0.25174 0.25734 0.26346 0.26578 0.29062 0.31697 0.31950 0.32166 0.32325 0.32518 0.32545 0.33056 0.33260 0.33511 0.34670 0.34928 0.34989 0.35030 0.37532 0.37881 0.39053 0.39336 0.40032 0.40636 0.41759 0.42210 0.42700 0.43137 0.44250 0.45392 0.46366 0.46899 0.47222 0.49514 0.54949 0.55575 1.02197 RFO step: Lambda=-2.04772346D-08. 1 2 0.00113612 0.00000049 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.67457 2.70269 2.68365 2.78020 1.87974 2.78694 2.79068 2.76343 2.62773 1.93582 2.90924 2.90637 2.09629 2.09326 2.10028 2.09836 2.09854 2.69246 2.70378 2.66936 2.06557 2.66960 2.83565 2.65505 2.07284 2.67345 2.06536 2.06960 2.77113 2.10004 2.10170 2.32761 2.03185 1.85877 1.96281 2.17253 1.97622 2.07962 1.86106 1.90770 1.91782 1.97370 1.90581 1.89733 1.90841 1.92956 1.95157 1.89861 1.89978 1.87483 1.82380 1.92706 1.93181 1.93136 1.93662 1.91200 2.13262 2.08816 2.06232 2.09342 2.10847 2.08103 2.12649 2.07014 2.08588 2.10981 2.07967 2.09371 2.06142 2.10689 2.11475 2.11279 2.08353 2.08686 1.83907 1.85836 1.97641 1.83379 1.96980 1.97427 1.91091 1.91174 1.91468 1.92065 1.92139 1.88430 3.16997 3.13485 3.15775 3.13513 -2.90489 -0.76579 1.31490 -3.03429 -0.95709 1.16308 3.07974 -1.09591 0.96945 2.91546 0.82558 -1.26249 -0.58068 -2.67057 1.52455 -0.12123 3.03482 -2.88886 0.26718 0.84456 2.95338 -1.29198 -1.25253 0.85629 2.89411 2.91582 -1.25854 0.77928 0.91526 -1.15902 2.99784 2.98550 0.91121 -1.21511 -1.17807 3.03083 0.90451 -3.11151 0.05506 0.01584 -3.10078 3.11970 -0.02353 -0.00802 3.13193 -0.01006 3.09205 3.10695 -0.07412 -0.00399 -3.12913 -3.10576 0.05229 2.68515 -1.51041 0.56876 -0.49498 1.59265 -2.61137 -0.00605 3.13652 3.13719 -0.00343 0.01202 -3.13054 3.13708 -0.00548 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0.00000 0.00006 -0.00004 -0.00013 -0.00003 -0.00002 -0.00002 0.00018 0.00018 0.00018 -0.00021 -0.00021 -0.00021 -0.00042 -0.00045 -0.00046 -0.00014 -0.00017 -0.00017 0.00010 0.00001 -0.00020 -0.00030 -0.00011 -0.00009 -0.00009 -0.00011 -0.00008 -0.00009 -0.00012 -0.00009 -0.00010 0.00008 0.00008 0.00008 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00006 -0.00007 0.00004 0.00002 0.00004 0.00006 -0.00005 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00005 -0.00080 -0.00082 -0.00080 -0.00076 -0.00078 -0.00076 0.00005 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00004 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00006 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00007 -0.00010 -0.00005 -0.00004 0.00010 0.00000 -0.00002 -0.00007 -0.00005 0.00004 0.00004 -0.00003 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-0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00007 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00006 -0.00003 -0.00003 -0.00004 0.00008 0.00000 -0.00001 -0.00005 -0.00005 0.00004 0.00005 -0.00002 -0.00002 -0.00006 0.00003 0.00002 0.00008 0.00001 -0.00004 0.00003 -0.00008 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 0.00001 0.00000 0.00005 -0.00017 0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00028 0.00029 0.00027 0.00031 -0.00041 -0.00032 -0.00034 0.00036 0.00036 0.00035 -0.00025 -0.00019 -0.00019 -0.00059 -0.00053 -0.00053 -0.00055 -0.00051 -0.00020 -0.00016 -0.00013 -0.00017 -0.00016 -0.00016 -0.00019 -0.00018 -0.00013 -0.00017 -0.00016 -0.00003 -0.00009 -0.00006 0.00004 -0.00003 0.00000 -0.00003 -0.00010 -0.00007 0.00007 0.00004 0.00003 0.00000 0.00002 0.00011 0.00006 0.00015 -0.00010 -0.00013 -0.00007 -0.00009 0.00008 0.00002 0.00010 0.00004 -0.00086 -0.00089 -0.00092 -0.00089 -0.00091 -0.00094 -0.00008 0.00001 -0.00018 -0.00008 0.00001 -0.00008 0.00007 -0.00002 2.67459 2.70266 2.68364 2.78015 1.87977 2.78691 2.79068 2.76342 2.62771 1.93582 2.90931 2.90642 2.09630 2.09324 2.10030 2.09837 2.09854 2.69245 2.70378 2.66937 2.06559 2.66957 2.83566 2.65504 2.07284 2.67346 2.06536 2.06960 2.77114 2.10005 2.10170 2.32762 2.03188 1.85876 1.96275 2.17250 1.97619 2.07958 1.86114 1.90770 1.91780 1.97365 1.90576 1.89737 1.90846 1.92954 1.95155 1.89855 1.89981 1.87485 1.82387 1.92707 1.93178 1.93140 1.93654 1.91200 2.13258 2.08819 2.06233 2.09339 2.10847 2.08106 2.12652 2.07008 2.08592 2.10981 2.07968 2.09370 2.06141 2.10690 2.11475 2.11278 2.08354 2.08686 1.83915 1.85837 1.97641 1.83383 1.96964 1.97431 1.91096 1.91173 1.91466 1.92063 1.92138 1.88431 3.17001 3.13484 3.15772 3.13486 -2.90461 -0.76552 1.31521 -3.03469 -0.95741 1.16274 3.08010 -1.09555 0.96980 2.91521 0.82538 -1.26268 -0.58127 -2.67109 1.52403 -0.12178 3.03430 -2.88907 0.26702 0.84443 2.95322 -1.29214 -1.25269 0.85610 2.89393 2.91568 -1.25871 0.77912 0.91524 -1.15912 2.99777 2.98553 0.91118 -1.21511 -1.17810 3.03073 0.90444 -3.11144 0.05510 0.01587 -3.10079 3.11971 -0.02342 -0.00797 3.13209 -0.01017 3.09193 3.10688 -0.07421 -0.00391 -3.12911 -3.10565 0.05233 2.68428 -1.51130 0.56784 -0.49587 1.59173 -2.61232 -0.00613 3.13653 3.13702 -0.00351 0.01204 -3.13062 3.13716 -0.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.005372 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.713866e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 17 18 19 16 16 16 7 30 9 17 8 10 23 8 9 20 21 22 24 25 11 13 12 26 14 16 15 27 15 28 29 18 31 32 19 33 1.4153 1.4302 1.4201 1.4712 0.9947 1.4748 1.4768 1.4623 1.3905 1.0244 1.5395 1.538 1.1093 1.1077 1.1114 1.1104 1.1105 1.4248 1.4308 1.4126 1.0931 1.4127 1.5006 1.405 1.0969 1.4147 1.0929 1.0952 1.4664 1.1113 1.1122 1.2317 1.0752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 8 8 10 4 4 4 8 8 9 6 6 6 7 7 21 5 5 5 7 7 24 6 6 11 10 10 12 11 11 14 10 10 15 12 12 15 13 13 14 1 1 1 2 2 3 5 5 5 18 18 31 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 17 10 23 23 8 9 20 9 20 20 7 21 22 21 22 22 7 24 25 24 25 25 11 13 13 12 26 26 14 16 16 15 27 27 15 28 28 14 29 29 2 3 12 3 12 12 18 31 32 31 32 32 106.5 112.4607 124.4769 113.2291 119.1532 106.6309 109.3029 109.8829 113.0845 109.195 108.7092 109.3438 110.5556 111.817 108.7826 108.8493 107.4198 104.4959 110.4126 110.6847 110.659 110.9599 109.5495 122.19 119.643 118.162 119.9439 120.8065 119.2344 121.8389 118.6105 119.5123 120.883 119.1563 119.9607 118.1109 120.7158 121.1665 121.0537 119.3777 119.5685 105.3711 106.4761 113.2402 105.0684 112.8614 113.1171 109.4869 109.5349 109.7031 110.045 110.0874 107.9626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 A55 A56 17 18 17 18 19 18 19 33 19 30 30 30 -1 -1 -2 181.626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6138 180.9258 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 30 30 30 17 17 17 9 9 9 10 10 10 23 23 23 8 8 23 23 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 6 6 13 13 6 6 11 11 10 10 26 26 11 11 16 16 11 11 11 14 14 14 10 10 27 27 12 12 28 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 7 9 9 9 17 17 17 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 8 9 20 7 24 25 18 31 32 7 21 22 7 21 22 11 13 11 13 6 21 22 6 21 22 6 21 22 5 24 25 5 24 25 5 24 25 12 26 12 26 15 27 15 27 14 16 14 16 15 28 15 28 1 2 3 1 2 3 14 29 14 29 13 29 13 -166.438 -43.8767 75.3382 -173.8519 -54.8369 66.6398 176.4559 -62.7908 55.5452 167.0436 47.3021 -72.3352 -33.2706 -153.0121 87.3506 -6.9459 173.8822 -165.5197 15.3083 48.3897 169.2165 -74.0251 -71.7649 49.0619 165.8204 167.0641 -72.1091 44.6493 52.4407 -66.4072 171.7634 171.0564 52.2085 -69.6209 -67.4983 173.6538 51.8245 -178.2763 3.1544 0.9074 -177.6619 178.7454 -1.3482 -0.4597 179.4466 -0.5766 177.1615 178.0151 -4.2468 -0.2287 -179.286 -177.9469 2.9958 153.8477 -86.54 32.5873 -28.3603 91.2519 -149.6208 -0.3464 179.7091 179.748 -0.1965 0.6888 -179.3668 179.7416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.13980959999986 AuxInfo=1/0/N:19,18,15,14,13,17,11,8,9,12,10,7,16,1,2,3,6,4,5/E:(14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3/rA:33FFFOONCCCC3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;s4;s6s7;s5s7;s6;s10;s11;s10;s12;s13s14;s1s2s3s12;s5;s17;s18;s7;s8;s8;s6;s9;s9;s11;s13;s14;s15;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109375 0.000000 2.109297 2.115404 0.000000 8.661948 7.726777 7.465690 0.000000 9.990524 8.594492 8.884608 2.714848 0.000000 6.130110 5.273613 5.319388 2.773892 4.247495 0.000000 8.049746 6.833507 6.783316 1.438400 2.316616 2.472416 0.000000 6.529413 5.415377 5.277083 2.366769 3.735563 1.488942 1.539782 0.000000 8.575590 7.177816 7.553313 2.431716 1.447909 2.993831 1.539276 2.566118 0.000000 4.853945 4.307457 4.304191 4.081790 5.640430 1.416023 3.799097 2.496465 4.328782 0.000000 3.686275 2.979564 2.972663 5.012042 6.394493 2.472638 4.432979 2.934462 5.013424 1.409768 0.000000 2.429255 2.398732 2.398540 6.332312 7.757065 3.735160 5.826526 4.327200 6.360716 2.425560 1.399439 0.000000 5.064971 5.000790 4.997665 4.845799 6.515105 2.432703 4.877341 3.761549 5.292429 1.418387 2.442151 2.793870 0.000000 2.827671 3.482835 3.487193 6.850778 8.410180 4.229390 6.577035 5.158377 7.047363 2.817851 2.436780 1.395577 2.429774 0.000000 4.230374 4.660755 4.663016 6.196991 7.847804 3.704901 6.160863 4.913996 6.573012 2.430040 2.803387 2.411149 1.389097 1.403190 0.000000 1.343091 1.345431 1.345612 7.434085 8.708698 4.962606 6.753328 5.238585 7.304205 3.793493 2.491896 1.510121 4.303742 2.527936 3.806852 0.000000 10.881672 9.427673 9.956377 3.975973 1.456201 5.213676 3.670154 4.956612 2.426266 6.552752 7.358625 8.660745 7.286321 9.223986 8.592020 9.640342 0.000000 12.184629 10.766927 11.165795 4.598303 2.302609 6.353189 4.575471 6.013557 3.629452 7.737612 8.597079 9.926346 8.428032 10.469779 9.773700 10.927392 1.443608 0.000000 13.292710 11.901777 12.211953 5.362839 3.336850 7.384450 5.507019 6.999833 4.735964 8.784429 9.672588 11.014597 9.443254 11.543574 10.807697 12.027043 2.648314 1.204711 0.000000 8.560090 7.258569 7.085434 2.070074 2.531239 3.449025 1.115832 2.200938 2.194387 4.667619 5.087313 6.477640 5.835010 7.357673 7.066522 7.234440 3.963979 4.671093 5.483641 0.000000 6.111542 4.716088 4.822690 3.346673 4.092518 2.135505 2.185607 1.113675 2.818055 2.796207 2.756920 4.114988 4.186455 5.153978 5.166254 4.780054 5.216972 6.378379 7.421641 2.574817 0.000000 6.448313 5.547976 4.975312 2.633145 4.490143 2.168568 2.173617 1.115907 3.515795 2.810634 3.071968 4.364551 4.013899 5.219059 5.060032 5.184424 5.820173 6.737453 7.625926 2.477342 1.796274 0.000000 6.915783 6.228321 6.159605 2.316188 4.108913 1.030868 2.565361 2.090499 3.094591 2.071337 3.340147 4.490934 2.580704 4.753798 3.961108 5.814243 5.035213 6.040392 6.996204 3.607162 2.986797 2.598018 0.000000 8.391033 7.118050 7.614766 2.698385 2.106019 2.695346 2.207718 2.856889 1.104028 3.966181 4.847418 6.106800 4.702061 6.606550 5.986467 7.192147 2.621745 3.903127 5.039348 3.126229 3.206496 3.879221 2.658073 0.000000 8.396822 6.795060 7.376637 3.405838 2.091290 3.460443 2.211747 2.892950 1.101805 4.624014 5.040878 6.350098 5.709028 7.171030 6.879058 7.116931 2.778872 4.067638 5.204390 2.573518 2.700350 3.879880 3.831928 1.806952 0.000000 4.012212 2.841150 2.835033 4.927972 6.095810 2.725652 4.103948 2.618823 4.733112 2.172624 1.088377 2.163180 3.432793 3.419950 3.891728 2.681877 7.128148 8.357167 9.427565 4.565912 2.109359 2.729586 3.699142 4.794097 4.601025 0.000000 6.128617 6.061466 6.058089 4.614225 6.312091 2.654097 4.910887 4.079081 5.239037 2.178182 3.430065 3.882270 1.088413 3.413985 2.151043 5.392153 6.989621 8.039520 8.998774 5.938311 4.693772 4.386276 2.377562 4.524392 5.819958 4.336392 0.000000 2.517357 3.746149 3.753759 7.928666 9.488035 5.317072 7.660000 6.227091 8.116787 3.906227 3.430017 2.174441 3.407149 1.088514 2.156598 2.766839 10.275968 11.534785 12.614533 8.423131 6.175489 6.246376 5.820953 7.659253 8.205710 4.327847 4.299701 0.000000 4.875978 5.562439 5.566029 6.919814 8.600855 4.579532 7.027365 5.871784 7.385824 3.419951 3.894626 3.398312 2.150572 2.158245 1.091255 4.683324 9.264105 10.406675 11.411804 7.975101 6.196463 6.014441 4.663443 6.704780 7.756066 4.982955 2.475164 2.470527 0.000000 9.602772 8.605470 8.428455 0.991505 2.249916 3.606840 1.995708 3.241341 2.510267 4.960458 5.932162 7.257590 5.645437 7.742686 7.021255 8.370309 3.396169 3.786660 4.454920 2.416397 4.120938 3.581116 3.071652 2.798805 3.548411 5.834844 5.296907 8.821770 7.688531 0.000000 10.892504 9.285709 9.986898 4.725497 2.089111 5.612062 4.110104 5.268540 2.732995 6.877862 7.519776 8.795933 7.706169 9.451070 8.945730 9.651406 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2.755846 2.191669 2.774844 1.110403 3.797116 4.635705 5.849121 4.536053 6.358333 5.773865 6.899859 2.682614 4.022548 5.206860 3.094712 2.943629 3.836179 2.765766 0.000000 8.498253 7.065926 6.983373 3.423074 2.136629 3.665442 2.195565 2.916163 1.110501 4.688972 5.090349 6.368764 5.764908 7.197275 6.916195 7.107877 2.779998 4.124039 5.311017 2.466048 2.636651 3.817066 3.985647 1.814236 0.000000 4.000028 3.302014 2.485240 5.004737 6.188086 2.736345 4.162691 2.671209 4.765841 2.195443 1.093051 2.167540 3.451651 3.447178 3.917195 2.690901 7.148107 8.486954 9.652091 4.626536 2.206372 2.769378 3.733611 4.646713 4.702784 0.000000 6.120640 6.071082 6.110579 4.559651 6.141991 2.664865 4.881475 4.122798 5.199426 2.186215 3.443682 3.902363 1.096898 3.445527 2.171749 5.402189 6.830572 7.885089 8.870475 5.915502 4.665280 4.594441 2.429503 4.423303 5.890997 4.362832 0.000000 2.507884 3.409051 4.023249 8.001974 9.382995 5.352137 7.695144 6.316790 8.043121 3.962125 3.457620 2.183456 3.448504 1.092940 2.190067 2.735383 10.052834 11.370219 12.508218 8.487516 6.202528 6.505927 5.907543 7.395937 8.215605 4.343593 4.351925 0.000000 4.878677 5.356416 5.788251 6.923182 8.418305 4.601171 7.024512 5.944577 7.307598 3.453508 3.919991 3.420854 2.164052 2.174861 1.095183 4.687977 9.016188 10.170516 11.202242 7.995444 6.192605 6.282192 4.730343 6.495164 7.784430 5.012256 2.490054 2.520854 0.000000 9.606523 8.897534 8.322926 0.994716 2.150379 3.543767 1.996303 3.261296 2.477494 4.913308 5.939138 7.274700 5.593814 7.755401 6.995808 8.413832 3.425516 3.938119 4.715602 2.456706 4.096422 3.688965 2.976856 2.866203 3.493661 5.884988 5.211334 8.843364 7.643593 0.000000 10.845056 9.298369 9.491344 4.753635 2.124458 5.723747 4.131123 5.270069 2.732371 6.799817 7.434856 8.642644 7.578416 9.265673 8.766953 9.474193 1.111294 2.121908 3.245289 4.324984 5.192773 6.169006 5.693813 3.059971 2.593857 7.200821 7.418302 10.262635 9.459530 4.256776 0.000000 10.494275 9.143431 9.435006 4.218368 2.127258 5.082054 4.032109 5.079076 2.678091 6.112166 7.018421 8.157642 6.597801 8.529377 7.804655 9.206877 1.112173 2.123111 3.244969 4.615569 5.246941 6.055764 4.819165 2.424842 3.120652 7.046823 6.234315 9.520101 8.347333 3.694558 1.798395 0.000000 14.421859 13.182912 13.125035 6.488878 4.506810 8.544214 6.758313 8.233163 5.937455 9.808907 10.785975 12.058643 10.316699 12.474068 11.643827 13.118065 3.772983 2.306908 1.075210 6.802386 8.607562 8.887001 8.048365 6.254850 6.359568 10.679181 9.775329 13.514324 12.132905 5.526504 4.275765 4.275566 0.000000 0.8387903 0.1121150 0.1082769 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= 206 206 206 206 206 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8254 LenP2D= 26403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.00D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 206 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1006.92073255954 -1006.98820693446 -0.067474374920 -1007.19793949281 -0.209732558349 -1007.21046519162 -0.012525698809 -1007.21865633621 -0.008191144598 -1007.22096990436 -0.002313568144 -1007.22115273898 -0.000182834629 -1007.22116824960 -0.000015510620 -1007.22105148518 0.000116764421 -1007.22105127725 0.000000207933 -1007.22105177875 -0.000000501498 -1007.22105180121 -0.000000022457 -1007.22105182287 -0.000000021661 -1007.22105182385 -0.000000000987 -1007.22105182392 -0.000000000063 -1007.22105182397 -0.000000000054 -1007.22105182 16 1.003610313190e+03 -5.109875950149e+03 1.726322702823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10630056e+00 -1.51261578e-01 -7.69974194e-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 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056303391 -0.024286550 -0.037495557 -0.026721697 0.068794658 -0.015569031 -0.006195437 -0.019022307 0.072371612 -0.005968682 -0.022218522 -0.005529666 -0.004431814 -0.006876296 0.006318452 0.007256751 -0.004705732 0.015399338 0.013435883 0.009661993 -0.000285231 0.000378611 0.005582763 -0.001883234 0.004032551 0.000633407 0.010065201 -0.021473875 0.003498889 -0.004353614 -0.004045173 0.002350152 0.004685076 0.010599364 0.005371148 0.003986428 -0.002701662 -0.000134805 0.000958495 0.010518564 -0.002865582 -0.006042159 0.004162100 -0.007096539 -0.006747912 -0.025294445 -0.025087958 -0.018372336 0.007736448 0.003337241 0.000882801 0.028182525 0.013622931 -0.017877449 -0.018201006 -0.004863256 0.005253383 0.003807852 0.006531203 -0.005668518 -0.004186345 -0.003689424 -0.000136183 -0.001012849 0.000753248 -0.002613458 0.000227824 0.002843460 0.000035937 0.003958092 -0.002071125 -0.001891575 0.005785454 0.004280194 -0.000147559 0.000677486 0.002160226 0.002401388 -0.004720759 -0.002204022 -0.001592038 0.004127656 0.001657731 0.000609652 0.000453075 -0.001931985 -0.001798090 -0.000747684 0.002213504 0.001197433 -0.002857821 0.000415808 -0.004652310 -0.001871721 0.002351247 -0.002366689 -0.031212657 -0.009005700 0.010857412 0.072371612 0.015483400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.24928017366 -1007.24932032649 -0.000040152825 -1007.24932029629 0.000000030203 -1007.24932059453 -0.000000298246 -1007.24932061792 -0.000000023389 -1007.24932062046 -0.000000002541 -1007.24932062082 -0.000000000355 -1007.24932062084 -0.000000000019 -1007.24932062081 0.000000000023 -1007.24932062 9 1.002501754769e+03 -5.078000696082e+03 1.711132190855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V 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0.74805 0.54829 0.92111 0.85086 0.85347 0.17801 0.19349 0.14836 1.17433 0.81410 0.74741 0.56394 0.93427 0.83752 0.85475 0.17627 0.14480 0.15431 1.17442 0.81414 0.75728 0.51163 0.89966 0.84027 0.86483 -0.03015 0.17395 0.17455 1.17491 0.81366 0.81508 0.37637 0.80057 0.77134 0.70308 0.10503 0.09551 0.09835 1.17436 0.81425 0.74567 0.63471 0.83476 0.91943 0.85941 0.06461 0.14758 0.12012 1.17454 0.81398 0.76110 0.26780 0.93461 0.80281 0.80095 -0.07844 0.16067 0.17524 1.17456 0.81410 0.74515 0.55476 0.96670 0.79658 0.77864 0.14717 0.23271 0.23363 0.51474 0.25967 0.51277 0.28561 0.51191 0.24270 0.48570 0.18944 0.51073 0.26194 0.51301 0.28476 0.51396 0.22637 0.51458 0.25633 0.51232 0.22616 0.51550 0.25452 0.47259 0.15244 0.50813 0.26438 0.50790 0.26967 0.49731 0.22338 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 F F F O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.167605 -0.171907 -0.174505 -0.485531 -0.299934 -0.428937 -0.111420 -0.364689 -0.299146 0.495077 -0.484087 0.319697 -0.430111 -0.401707 -0.180596 0.246099 -0.314899 0.186729 -0.444009 0.225594 0.201627 0.245388 0.324855 0.227326 0.202235 0.259669 0.229086 0.261515 0.229976 0.374967 0.227495 0.222437 0.279310 0.00000 -2.32833957e+00 1.96500913e-02 -5.45285458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9180 0.0499 -1.3860 6.0784 -118.0796 -110.1034 -107.7534 -10.2469 1.5563 6.7738 -6.1008 1.8754 4.2254 -10.2469 1.5563 6.7738 -215.6274 76.3551 35.6856 2.9112 -2.9478 -25.4146 26.8251 14.3847 -3.2115 12.0435 -8906.0761 -942.1335 -818.5132 231.2063 357.0312 235.2725 -78.1811 331.6052 -87.8177 -1890.5258 -1857.3167 -272.9587 -20.3241 120.0691 44.4222 0 -1007.2493206 6.648E-9 9.456E-6 -4.5357974,1.3943085,3.1414889,-7.6182968,1.1570634,5.0361705 C01 [X(C13H14F3N1O2)] -2.3283396 0.0196501 -0.5452855 @ 0.000005278 -0.000012669 0.000008226 -0.000025352 -0.000016445 -0.000007264 0.000004145 -0.000001063 0.000017445 0.000015956 0.000016654 0.000004875 0.000008583 -0.000000496 -0.000004043 0.000007573 0.000014645 -0.000009183 -0.000010940 -0.000016580 0.000006368 0.000016254 0.000002492 -0.000000022 -0.000016668 -0.000001881 -0.000008030 0.000000460 0.000006177 0.000003058 -0.000014283 0.000000937 0.000011023 0.000012149 0.000007995 -0.000052701 0.000011149 -0.000008151 0.000004234 0.000003703 0.000006258 0.000014739 -0.000013372 -0.000004719 -0.000000779 0.000007460 0.000002091 0.000010888 0.000003605 0.000005975 0.000003613 0.000004334 0.000005403 -0.000002537 0.000002229 -0.000001060 -0.000005065 0.000003262 -0.000004889 0.000006719 -0.000003522 -0.000007620 -0.000002010 -0.000001011 -0.000008183 0.000000844 0.000006170 -0.000006141 0.000001276 -0.000000263 0.000003124 -0.000003652 0.000000632 -0.000002343 0.000004833 -0.000003225 0.000001818 0.000008239 -0.000002410 0.000004518 -0.000008331 -0.000001913 0.000001546 -0.000002119 0.000000283 0.000001386 -0.000001885 -0.000011756 0.000002966 -0.000007040 0.000001054 0.000003395 0.000002298 -0.000000199 0.000000703 0.000002423 -0.000009364 0.000004160 0.000003558 259.13980959999986 AuxInfo=1/0/N:19,18,15,14,13,17,11,8,9,12,10,7,16,1,2,3,6,4,5/E:(14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3/rA:33FFFOONCCCC3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;s4;s6s7;s5s7;s6;s10;s11;s10;s12;s13s14;s1s2s3s12;s5;s17;s18;s7;s8;s8;s6;s9;s9;s11;s13;s14;s15;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000211597 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.13980959999986 0 1 AuxInfo=1/0/N:19,18,15,14,13,17,11,8,9,12,10,7,16,1,2,3,6,4,5/E:(14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3/rA:33FFFOONCCCC3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;s4;s6s7;s5s7;s6;s10;s11;s10;s12;s13s14;s1s2s3s12;s5;s17;s18;s7;s8;s8;s6;s9;s9;s11;s13;s14;s15;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26347.inp" -scrdir="/scratch/" chk=000211597-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211597 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 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000092 0.000034 0.107939 0.025102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.830928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.1173969623 218 512 218 71 71 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 33 33 33 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 0 259.13980959999986 AuxInfo=1/0/N:19,18,15,14,13,17,11,8,9,12,10,7,16,1,2,3,6,4,5/E:(14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3/rA:33FFFOONCCCC3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;s4;s6s7;s5s7;s6;s10;s11;s10;s12;s13s14;s1s2s3s12;s5;s17;s18;s7;s8;s8;s6;s9;s9;s11;s13;s14;s15;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263120 0.000000 2.271561 2.262360 0.000000 8.692759 8.091071 7.411076 0.000000 10.015704 8.834838 8.625570 2.697830 0.000000 6.114414 5.556497 5.120903 2.699176 4.281998 0.000000 8.080406 7.198983 6.581486 1.471219 2.382411 2.449478 0.000000 6.566913 5.824778 5.090282 2.414754 3.787275 1.462347 1.539504 0.000000 8.575431 7.362260 7.192185 2.454753 1.474783 3.095886 1.537982 2.567525 0.000000 4.863704 4.502188 4.230884 4.064577 5.568621 1.390537 3.779407 2.524720 4.293420 0.000000 3.688752 3.247223 2.827010 5.055100 6.382492 2.464656 4.452241 2.980941 4.981830 1.424790 0.000000 2.435335 2.442275 2.437571 6.394318 7.709744 3.742082 5.854313 4.392406 6.301336 2.456533 1.412563 0.000000 5.052762 5.009314 5.042915 4.830614 6.380429 2.439009 4.863755 3.813400 5.242511 1.430779 2.449780 2.805472 0.000000 2.824626 3.300460 3.684078 6.912964 8.315852 4.259198 6.609975 5.247141 6.984568 2.869223 2.469093 1.412689 2.454817 0.000000 4.221160 4.524536 4.822654 6.217474 7.707709 3.727224 6.168716 4.989048 6.508230 2.466737 2.824862 2.424978 1.404994 1.414729 0.000000 1.415321 1.430201 1.420126 7.525974 8.690624 4.969037 6.799284 5.309414 7.235835 3.819303 2.505398 1.500564 4.305346 2.517118 3.803042 0.000000 10.815500 9.448036 9.546196 4.042547 1.476764 5.299357 3.741140 4.993379 2.453560 6.456402 7.274570 8.509861 7.125718 9.028110 8.385282 9.482044 0.000000 12.199088 10.893321 10.913473 4.775132 2.403340 6.482572 4.772814 6.168195 3.731949 7.705072 8.605188 9.863030 8.301489 10.335093 9.601836 10.878139 1.466420 0.000000 13.383156 12.115364 12.091098 5.640301 3.496378 7.567114 5.805630 7.254493 4.899173 8.816773 9.763418 11.030478 9.361419 11.469594 10.679174 12.071775 2.697805 1.231718 0.000000 8.609017 7.710413 6.895015 2.122536 2.667466 3.394775 1.109309 2.173390 2.165749 4.652864 5.118414 6.529304 5.833212 7.417678 7.095768 7.315625 4.072915 4.956723 5.904660 0.000000 6.185412 5.141097 4.556286 3.370618 4.102214 2.122024 2.166851 1.107709 2.720856 2.781825 2.785939 4.146466 4.168550 5.184197 5.169901 4.834952 5.146107 6.439756 7.588543 2.575640 0.000000 6.521636 6.069566 4.918484 2.767339 4.551688 2.140507 2.170471 1.111423 3.500248 2.958035 3.205030 4.553117 4.231208 5.473515 5.316301 5.357818 5.874813 6.942584 7.959049 2.399700 1.788689 0.000000 6.921781 6.489359 6.063245 2.199777 4.068812 1.024390 2.521211 2.090332 3.166442 2.090647 3.370191 4.540504 2.635571 4.830467 4.031267 5.859188 5.085961 6.120958 7.123506 3.536328 2.964516 2.656459 0.000000 8.195170 6.989861 7.072987 2.773098 2.133143 2.755846 2.191669 2.774843 1.110403 3.797116 4.635705 5.849120 4.536053 6.358334 5.773865 6.899859 2.682614 4.022548 5.206860 3.094712 2.943629 3.836179 2.765766 0.000000 8.498253 7.065926 6.983373 3.423075 2.136630 3.665442 2.195566 2.916163 1.110501 4.688972 5.090348 6.368763 5.764908 7.197275 6.916195 7.107877 2.779999 4.124039 5.311018 2.466049 2.636651 3.817067 3.985647 1.814236 0.000000 4.000028 3.302014 2.485240 5.004736 6.188086 2.736346 4.162691 2.671209 4.765841 2.195443 1.093051 2.167539 3.451651 3.447178 3.917195 2.690901 7.148107 8.486954 9.652091 4.626536 2.206371 2.769378 3.733611 4.646713 4.702784 0.000000 6.120641 6.071082 6.110580 4.559650 6.141991 2.664865 4.881474 4.122798 5.199426 2.186215 3.443682 3.902363 1.096898 3.445527 2.171750 5.402190 6.830572 7.885089 8.870475 5.915502 4.665280 4.594441 2.429503 4.423302 5.890997 4.362832 0.000000 2.507885 3.409050 4.023249 8.001973 9.382994 5.352137 7.695143 6.316789 8.043120 3.962124 3.457620 2.183456 3.448503 1.092940 2.190066 2.735383 10.052833 11.370218 12.508218 8.487515 6.202527 6.505926 5.907543 7.395936 8.215604 4.343593 4.351925 0.000000 4.878677 5.356416 5.788251 6.923181 8.418305 4.601171 7.024511 5.944577 7.307598 3.453508 3.919991 3.420853 2.164051 2.174860 1.095182 4.687976 9.016189 10.170516 11.202242 7.995444 6.192604 6.282192 4.730343 6.495164 7.784430 5.012255 2.490054 2.520853 0.000000 9.606524 8.897535 8.322927 0.994717 2.150379 3.543767 1.996303 3.261296 2.477493 4.913308 5.939138 7.274699 5.593814 7.755401 6.995809 8.413832 3.425515 3.938119 4.715601 2.456706 4.096423 3.688966 2.976856 2.866202 3.493661 5.884988 5.211334 8.843364 7.643593 0.000000 10.845056 9.298369 9.491344 4.753636 2.124457 5.723746 4.131123 5.270069 2.732371 6.799817 7.434856 8.642644 7.578415 9.265673 8.766953 9.474193 1.111293 2.121908 3.245289 4.324984 5.192773 6.169007 5.693813 3.059971 2.593857 7.200820 7.418301 10.262634 9.459529 4.256775 0.000000 10.494276 9.143432 9.435007 4.218369 2.127258 5.082054 4.032109 5.079076 2.678092 6.112166 7.018421 8.157642 6.597801 8.529377 7.804655 9.206878 1.112173 2.123111 3.244969 4.615570 5.246942 6.055764 4.819166 2.424843 3.120652 7.046823 6.234315 9.520101 8.347333 3.694558 1.798395 0.000000 14.421859 13.182913 13.125035 6.488879 4.506810 8.544214 6.758313 8.233163 5.937455 9.808907 10.785975 12.058643 10.316699 12.474068 11.643827 13.118065 3.772983 2.306908 1.075210 6.802387 8.607562 8.887001 8.048365 6.254850 6.359569 10.679181 9.775329 13.514324 12.132905 5.526504 4.275765 4.275565 0.000000 C13H14F3NO2 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 0 259.13980959999986 AuxInfo=1/0/N:19,18,15,14,13,17,11,8,9,12,10,7,16,1,2,3,6,4,5/E:(14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3/rA:33FFFOONCCCC3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;s4;s6s7;s5s7;s6;s10;s11;s10;s12;s13s14;s1s2s3s12;s5;s17;s18;s7;s8;s8;s6;s9;s9;s11;s13;s14;s15;s4;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8387903 0.1121149 0.1082769 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= 10153 NPrTT= 52444 LenC2= 8254 LenP2D= 26403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.00D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 204 204 206 206 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1006.94978156188 -1006.98647688264 -0.036695320761 -1007.22152001291 -0.235043130272 -1007.23775037039 -0.016230357474 -1007.24611625993 -0.008365889550 -1007.24894157706 -0.002825317124 -1007.24924335668 -0.000301779618 -1007.24927231922 -0.000028962543 -1007.24934712965 -0.000074810430 -1007.24934642865 0.000000700998 -1007.24934754586 -0.000001117207 -1007.24934757386 -0.000000027999 -1007.24934760627 -0.000000032409 -1007.24934760766 -0.000000001391 -1007.24934760782 -0.000000000163 -1007.24934760785 -0.000000000030 -1007.24934761 16 1.002501563717e+03 -5.078000343889e+03 1.711132035603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185805. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.88D+02 1.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.56D+02 2.70D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.31D+00 1.65D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.86D-04 2.36D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.75D-08 3.27D-05. 7 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 4.17D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.14D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.078 1.440 140.190 16.592 -9.631 101.477 384.301 11.438 267.302 49.674 -23.465 167.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1968.700S 2017-11-19T12:04:42.000+01:00 -24.29491 -24.29423 -24.28692 -18.79720 -18.77333 -14.01928 -10.14129 -9.99428 -9.97586 -9.96797 -9.96166 -9.95115 -9.93744 -9.93460 -9.92621 -9.91745 -9.91660 -9.91465 -9.91221 -1.17576 -1.10284 -1.09406 -0.96959 -0.93925 -0.86716 -0.78893 -0.73954 -0.72283 -0.70616 -0.67923 -0.65680 -0.63258 -0.61620 -0.56980 -0.56314 -0.54440 -0.51974 -0.50322 -0.50260 -0.50188 -0.47652 -0.47088 -0.46424 -0.45456 -0.44611 -0.44176 -0.43007 -0.42084 -0.39825 -0.39466 -0.38968 -0.37858 -0.37728 -0.36571 -0.35756 -0.35298 -0.35071 -0.34640 -0.33629 -0.33312 -0.32939 -0.31478 -0.31044 -0.30060 -0.27479 -0.26601 -0.26090 -0.24081 -0.23989 -0.23595 -0.18114 -0.06494 -0.04002 -0.03303 -0.00773 0.03745 0.04176 0.05197 0.05576 0.05789 0.07375 0.07452 0.08498 0.08672 0.09677 0.10394 0.11677 0.12063 0.12602 0.13205 0.13620 0.14093 0.14790 0.15117 0.15846 0.17212 0.17575 0.18315 0.19175 0.19618 0.20653 0.21420 0.21667 0.21992 0.23736 0.24427 0.25572 0.25696 0.25936 0.26978 0.27744 0.28769 0.29617 0.29853 0.30590 0.31103 0.31657 0.32707 0.33706 0.35456 0.36168 0.36588 0.37274 0.37571 0.38152 0.39485 0.39659 0.40182 0.40633 0.41075 0.41567 0.42631 0.43570 0.44210 0.45550 0.45997 0.48279 0.48655 0.50806 0.51720 0.53723 0.56352 0.58504 0.61028 0.62203 0.63773 0.64612 0.67424 0.68343 0.70025 0.71733 0.76689 0.77707 0.78620 0.79613 0.80698 0.81913 0.83572 0.85232 0.86105 0.86841 0.87967 0.89041 0.90643 0.92010 0.92232 0.93020 0.94820 0.95017 0.96747 0.97798 1.00059 1.02395 1.02774 1.03869 1.04530 1.06525 1.09166 1.09672 1.10829 1.12295 1.13811 1.13925 1.14871 1.17870 1.19303 1.20330 1.23199 1.27975 1.29043 1.32499 1.35490 1.46234 1.53073 1.65993 1.72159 1.80999 1.85592 2.17773 22.23322 22.33773 22.41932 22.46796 22.54758 22.55497 22.55686 22.58915 22.61144 22.64520 22.70072 22.73325 22.77133 31.54001 41.48812 41.49731 52.92031 52.94088 53.06708 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 F F F O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.167628 -0.171878 -0.174485 -0.485503 -0.299899 -0.429053 -0.111590 -0.364688 -0.299026 0.495242 -0.483958 0.319661 -0.430203 -0.401772 -0.180611 0.246073 -0.314998 0.186794 -0.444051 0.225621 0.201633 0.245376 0.324848 0.227306 0.202225 0.259715 0.229121 0.261505 0.229971 0.374981 0.227514 0.222449 0.279305 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 F F F O O N C C C C C C C C C C C C C -0.167628 -0.171878 -0.174485 -0.110521 -0.299899 -0.104205 0.114031 0.082321 0.130505 0.495242 -0.224242 0.319661 -0.201082 -0.140267 0.049360 0.246073 0.134966 0.186794 -0.164746 0.00000 2.27955874e+00 4.55075076e-01 -5.60991027e-01 2.34077815e+02 1.43979240e+00 1.40189706e+02 1.65915741e+01 -9.63063365e+00 1.01476802e+02 -0.0008 -0.0006 -0.0006 0.3142 2.1399 10.2931 14.2076 18.6262 22.7568 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0519 18.5841 22.6589 43.4727 68.5439 82.4065 86.7496 114.0342 124.8740 132.6644 171.1960 199.1825 220.0762 236.6796 301.5041 303.8847 315.7877 322.2981 344.4366 361.9446 425.6006 430.1871 446.2281 484.1909 502.3567 529.0052 540.9042 554.3109 607.7967 622.7455 638.1943 638.5737 655.4215 684.9486 691.8484 711.8998 792.0661 832.3070 861.6755 875.6832 886.4792 908.4598 918.7838 965.9179 971.3437 975.6392 976.4169 979.2790 994.7952 1010.7740 1036.9496 1060.4678 1075.8354 1093.3545 1107.3020 1123.4759 1181.1107 1185.0371 1203.2784 1208.9684 1249.4563 1261.2966 1296.2927 1304.2361 1316.6834 1336.1169 1366.7397 1376.4640 1399.1932 1405.2176 1448.0861 1459.9532 1469.6767 1472.9715 1480.6031 1516.0947 1592.1399 1633.2935 2155.6131 2932.3477 2942.8367 2948.9255 2978.2989 2986.2490 3013.7291 3018.6588 3123.9751 3151.5270 3169.6562 3180.0659 3425.0976 3509.0255 3511.0719 13.0416 6.7880 5.2598 3.4481 6.2248 3.0465 5.4926 4.5610 5.9751 4.3972 4.2074 5.1882 5.2125 3.7403 5.4077 5.3166 3.2552 7.0047 4.5912 6.2775 3.6350 4.9573 3.3720 4.6918 6.7711 1.2449 3.8785 4.9011 10.4968 4.9707 1.4541 1.3332 2.6236 1.2550 1.9995 6.4140 1.4795 3.2264 1.6899 3.1633 1.4345 2.9439 5.7063 3.4550 1.3784 4.1842 7.5344 2.2104 1.8273 5.3762 8.6815 3.0191 2.2282 2.2170 2.2196 2.0393 1.1553 1.0832 1.0821 1.1802 1.5103 1.7238 1.4258 1.2864 1.4786 1.2539 1.5059 1.4350 1.9477 4.0154 2.5939 1.0966 2.1647 1.0792 1.1072 2.7115 5.7134 6.2519 6.0022 1.0551 1.0656 1.0548 1.1039 1.0878 1.0993 1.1013 1.0881 1.0930 1.0910 1.0967 1.1611 1.0714 1.0695 0.0015 0.0014 0.0016 0.0038 0.0172 0.0122 0.0244 0.0349 0.0549 0.0456 0.0727 0.1213 0.1487 0.1234 0.2896 0.2893 0.1913 0.4287 0.3209 0.4845 0.3879 0.5405 0.3956 0.6481 1.0068 0.2053 0.6686 0.8873 2.2847 1.1358 0.3489 0.3203 0.6640 0.3469 0.5639 1.9152 0.5469 1.3168 0.7392 1.4292 0.6642 1.4315 2.8381 1.8992 0.7662 2.3466 4.2323 1.2489 1.0655 3.2362 5.5000 2.0004 1.5195 1.5615 1.6035 1.5166 0.9496 0.8962 0.9231 1.0163 1.3892 1.6157 1.4116 1.2892 1.5103 1.3188 1.6574 1.6018 2.2466 4.6716 3.2047 1.3771 2.7548 1.3795 1.4300 3.6721 8.5332 9.8263 16.4324 5.3453 5.4371 5.4042 5.7691 5.7152 5.8826 5.9126 6.2564 6.3961 6.4582 6.5345 8.0253 7.7727 7.7681 0.1546 0.7268 0.4256 1.5132 3.2943 1.0859 2.4389 8.6490 1.0354 3.5830 6.3924 0.8033 2.9419 0.4184 3.6252 3.5555 5.2594 8.2645 1.3272 5.8551 3.6854 1.3235 19.6176 6.4474 4.2330 122.2129 11.1407 18.6353 25.3013 5.4791 124.7969 70.9607 48.6492 56.3399 37.3880 2.6997 80.2890 12.4639 35.8728 45.6244 1.6442 73.2468 27.0717 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