Gaussian 09 GINC-KIMIK2020 CBGUSER 000069507 EM64L-G09RevD.01 3-Jun-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 247.03256099999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12107.inp" -scrdir="/scratch/" chk=000069507.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069507 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 11 22 12 23 14 13 26 15 16 27 28 29 12 13 17 14 18 15 19 20 21 16 24 25 1.6157 1.6172 1.6171 1.5009 1.4246 0.972 1.4272 0.9724 1.4241 1.4222 0.9728 1.232 1.4134 0.9724 0.9808 0.9809 1.54 1.5364 1.0978 1.5289 1.0957 1.5278 1.0954 1.0932 1.0949 1.5167 1.0931 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 9 11 12 1 13 16 1 1 2 2 2 12 12 13 3 3 3 11 11 14 5 5 5 11 11 15 4 4 4 12 12 20 6 6 13 7 7 7 15 15 24 1 1 1 1 1 1 2 3 4 5 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 22 23 14 26 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 20 21 20 21 21 13 16 16 15 24 25 24 25 25 103.8002 102.6891 115.0971 103.3003 115.31 114.9858 107.9535 107.9199 118.2633 107.7655 107.4983 118.9356 118.9328 109.9168 110.4812 106.4147 115.4831 107.569 106.4898 109.9526 107.9576 107.3943 111.8466 110.7202 108.8262 108.2623 108.1291 106.9925 115.4907 110.5152 107.1148 108.8063 108.5784 108.6541 111.0362 110.3639 109.3473 121.5721 121.35 117.0612 110.4101 108.582 108.5093 109.0399 110.3833 109.8911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 9 10 4 9 10 4 8 10 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 5 5 11 11 19 19 6 6 6 13 13 13 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14 13 13 13 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 28 28 28 29 29 29 12 13 17 11 14 18 12 20 21 11 15 19 15 24 25 3 14 18 3 14 18 3 14 18 5 15 19 5 15 19 5 15 19 4 20 21 4 20 21 4 20 21 6 16 6 16 6 16 7 24 25 7 24 25 53.0486 -54.2966 -179.9983 175.8831 -77.2298 49.0634 -173.8199 78.4536 -48.046 -76.2231 155.1807 39.9726 -58.9217 63.3422 -179.4633 179.9951 59.0301 -59.8092 -56.7886 69.0076 -175.9146 -65.5103 174.9967 55.5856 175.0588 55.1298 -66.4284 -59.1411 -179.0701 59.3716 59.5917 -60.3373 178.1045 65.6603 -55.694 -177.4636 -59.8504 178.7953 57.0258 -179.1788 59.4669 -62.3027 60.3246 179.7687 -58.8075 -178.5836 -59.1395 62.2843 -55.9399 63.5042 -175.072 -2.8102 175.7212 118.6159 -62.8527 -117.8076 60.7238 -1.6936 117.522 -121.6677 179.7715 -61.0128 59.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6784 LenP2D= 21768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.10D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00115 0.00172 0.00263 0.00282 0.00318 0.00393 0.00548 0.00815 0.00863 0.01018 0.01339 0.02616 0.02755 0.04289 0.04635 0.05016 0.05186 0.05288 0.05452 0.05968 0.06119 0.06317 0.07000 0.07458 0.07523 0.07915 0.10969 0.11551 0.11878 0.12776 0.13145 0.13785 0.14298 0.15047 0.16007 0.16016 0.16220 0.16456 0.16566 0.16942 0.17289 0.18270 0.18819 0.19738 0.19981 0.21005 0.21060 0.22382 0.22990 0.24342 0.24905 0.25449 0.29027 0.29527 0.30277 0.30809 0.32139 0.32655 0.33711 0.34243 0.34298 0.34390 0.34449 0.34512 0.34813 0.36745 0.42229 0.42669 0.44387 0.45710 0.47415 0.48167 0.51102 0.51307 0.51468 0.52963 0.52997 0.53608 0.69102 0.88571 RFO step: Lambda=-1.25194331D-08. 1 2 0.00065691 0.00000033 0.00000025 0.00000002 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 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 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 3.22321 3.23744 3.27410 2.98359 2.77820 1.86882 2.77480 1.87429 2.82593 2.74073 1.88237 2.38601 2.73213 1.88727 1.86987 1.87373 2.91687 2.93636 2.09932 2.89044 2.09311 2.89623 2.09086 2.08716 2.08875 2.88143 2.09860 2.09799 1.73128 1.85793 1.98751 1.72249 2.10394 2.01848 1.92524 1.88054 2.11122 1.87378 1.87212 2.02731 1.99480 1.97440 1.85142 1.95031 1.91123 1.86687 1.90933 1.81566 1.93210 1.93603 1.96024 1.91240 1.90635 1.94237 1.92822 1.87056 1.91931 1.86922 1.93292 1.80659 1.91447 1.88363 1.94904 1.96405 1.93995 2.09919 2.08547 2.09853 1.95230 1.91916 1.91420 1.89587 1.90804 1.87245 0.75888 -1.02085 3.01730 -3.01874 -1.12752 1.08515 -1.71145 2.78558 0.51538 -1.42513 2.76257 0.68305 -3.08719 -0.97796 1.14130 3.01330 0.93114 -1.18480 -1.67487 0.46254 2.56996 -0.01418 -2.12225 2.10589 2.90544 0.81518 -1.30679 -1.31680 2.87613 0.75416 0.75056 -1.33969 2.82152 1.14410 -0.99844 -3.09991 -0.99205 -3.13458 1.04713 -3.03284 1.10781 -0.99366 0.99567 3.05391 -1.03334 3.01676 -1.20819 0.98774 -1.14100 0.91723 3.11317 -0.15991 2.98126 1.99093 -1.15107 -2.22972 0.91146 0.00260 2.12415 -2.12101 -3.13858 -1.01703 1.02099 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00005 0.00006 0.00002 0.00000 -0.00012 -0.00003 0.00028 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00005 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00011 -0.00005 -0.00003 0.00007 -0.00006 0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00007 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00002 -0.00007 0.00002 -0.00002 -0.00005 -0.00002 0.00001 0.00006 -0.00007 -0.00008 -0.00011 0.00007 0.00009 0.00008 0.00003 0.00001 -0.00005 -0.00002 0.00003 -0.00002 -0.00008 0.00006 0.00003 0.00002 0.00004 0.00006 -0.00073 -0.00063 -0.00068 0.00009 0.00010 0.00007 0.00005 0.00005 0.00004 -0.00004 0.00001 -0.00002 0.00008 0.00008 0.00010 0.00067 0.00065 0.00068 0.00048 0.00057 0.00053 0.00000 -0.00007 0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00007 0.00001 -0.00025 -0.00023 -0.00029 -0.00025 -0.00023 -0.00029 -0.00024 -0.00022 -0.00028 0.00021 0.00011 0.00033 0.00025 0.00014 0.00037 0.00019 0.00008 0.00031 -0.00040 -0.00044 -0.00040 -0.00044 -0.00037 -0.00040 -0.00027 -0.00029 -0.00027 -0.00023 -0.00026 -0.00024 0.00002 0.00001 0.00004 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00001 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00006 -0.00004 0.00007 -0.00003 -0.00013 -0.00010 -0.00011 -0.00029 -0.00032 -0.00030 0.00002 0.00003 0.00002 0.00009 0.00012 0.00013 0.00016 0.00019 0.00017 0.00008 0.00007 0.00009 0.00080 0.00080 0.00083 0.00046 0.00047 0.00052 0.00011 0.00009 0.00009 0.00005 0.00003 0.00002 0.00009 0.00007 0.00006 -0.00008 -0.00009 -0.00013 -0.00008 -0.00009 -0.00013 -0.00012 -0.00012 -0.00016 -0.00015 -0.00018 -0.00014 -0.00011 -0.00014 -0.00010 -0.00011 -0.00014 -0.00009 -0.00035 -0.00036 -0.00035 -0.00036 -0.00033 -0.00034 -0.00049 -0.00045 -0.00047 -0.00047 -0.00044 -0.00046 -0.00008 0.00000 -0.00001 0.00002 0.00004 0.00000 -0.00008 -0.00002 0.00030 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00007 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00009 -0.00006 -0.00005 0.00008 -0.00003 0.00001 0.00006 -0.00008 -0.00002 -0.00006 0.00007 0.00003 0.00004 -0.00007 -0.00001 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00001 0.00004 -0.00004 -0.00006 0.00001 0.00000 -0.00008 -0.00003 0.00001 0.00009 -0.00007 -0.00011 -0.00012 0.00009 0.00011 0.00008 0.00003 0.00003 -0.00006 0.00000 0.00006 -0.00008 -0.00011 0.00013 0.00000 -0.00010 -0.00006 -0.00005 -0.00102 -0.00094 -0.00098 0.00012 0.00013 0.00009 0.00014 0.00017 0.00017 0.00012 0.00020 0.00015 0.00017 0.00015 0.00019 0.00148 0.00145 0.00150 0.00094 0.00104 0.00105 0.00012 0.00002 0.00010 0.00005 -0.00004 0.00003 0.00009 0.00000 0.00008 -0.00033 -0.00032 -0.00042 -0.00033 -0.00032 -0.00042 -0.00036 -0.00034 -0.00045 0.00006 -0.00007 0.00020 0.00014 0.00001 0.00028 0.00008 -0.00005 0.00022 -0.00075 -0.00079 -0.00075 -0.00080 -0.00070 -0.00074 -0.00075 -0.00075 -0.00074 -0.00071 -0.00070 -0.00069 3.22313 3.23745 3.27409 2.98361 2.77823 1.86882 2.77471 1.87427 2.82624 2.74075 1.88236 2.38599 2.73214 1.88728 1.86985 1.87373 2.91692 2.93637 2.09931 2.89037 2.09313 2.89628 2.09083 2.08715 2.08874 2.88145 2.09863 2.09795 1.73126 1.85802 1.98746 1.72244 2.10402 2.01845 1.92525 1.88059 2.11114 1.87376 1.87206 2.02738 1.99483 1.97444 1.85135 1.95030 1.91122 1.86689 1.90937 1.81568 1.93215 1.93602 1.96028 1.91237 1.90628 1.94238 1.92822 1.87047 1.91929 1.86923 1.93301 1.80652 1.91435 1.88351 1.94913 1.96415 1.94003 2.09922 2.08550 2.09847 1.95230 1.91922 1.91411 1.89575 1.90817 1.87245 0.75878 -1.02091 3.01724 -3.01976 -1.12846 1.08417 -1.71134 2.78571 0.51547 -1.42499 2.76274 0.68323 -3.08707 -0.97776 1.14145 3.01347 0.93129 -1.18461 -1.67339 0.46399 2.57146 -0.01324 -2.12121 2.10694 2.90555 0.81520 -1.30669 -1.31675 2.87609 0.75419 0.75066 -1.33969 2.82160 1.14377 -0.99875 -3.10033 -0.99238 -3.13490 1.04671 -3.03320 1.10747 -0.99411 0.99573 3.05384 -1.03315 3.01689 -1.20818 0.98802 -1.14093 0.91718 3.11338 -0.16066 2.98047 1.99018 -1.15187 -2.23041 0.91072 0.00185 2.12340 -2.12175 -3.13929 -1.01773 1.02030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.003630 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.521143e-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 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 11 22 12 23 14 13 26 15 16 27 28 29 12 13 17 14 18 15 19 20 21 16 24 25 1.7057 1.7132 1.7326 1.5788 1.4702 0.9889 1.4684 0.9918 1.4954 1.4503 0.9961 1.2626 1.4458 0.9987 0.9895 0.9915 1.5435 1.5539 1.1109 1.5296 1.1076 1.5326 1.1064 1.1045 1.1053 1.5248 1.1105 1.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 9 11 12 1 13 16 1 1 2 2 2 12 12 13 3 3 3 11 11 14 5 5 5 11 11 15 4 4 4 12 12 20 6 6 13 7 7 7 15 15 24 1 1 1 1 1 1 2 3 4 5 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 22 23 14 26 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 20 21 20 21 21 13 16 16 15 24 25 24 25 25 99.1952 106.4515 113.8762 98.6914 120.5468 115.6506 110.3081 107.7469 120.964 107.3595 107.2644 116.1565 114.2936 113.1249 106.0787 111.7445 109.5056 106.964 109.3965 104.0298 110.7014 110.9263 112.3135 109.5725 109.2257 111.2894 110.4791 107.175 109.9686 107.0983 110.748 103.51 109.691 107.9243 111.6716 112.5316 111.1507 120.2745 119.4888 120.2367 111.8586 109.9596 109.6753 108.6251 109.3227 107.2837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 9 10 4 9 10 4 8 10 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 5 5 11 11 19 19 6 6 6 13 13 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 4 4 4 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14 13 13 13 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 14 14 14 28 28 28 29 29 29 12 13 17 11 14 18 12 20 21 11 15 19 15 24 25 3 14 18 3 14 18 3 14 18 5 15 19 5 15 19 5 15 19 4 20 21 4 20 21 4 20 21 6 16 6 16 6 16 7 24 25 7 24 43.4808 -58.4902 172.8783 -172.9608 -64.6019 62.1746 -98.0591 159.6018 29.5289 -81.654 158.2837 39.1361 -176.8829 -56.0332 65.3916 172.6495 53.3504 -67.8839 -95.9629 26.5014 147.2478 -0.8125 -121.596 120.6585 166.4692 46.7064 -74.8735 -75.4469 164.7903 43.2104 43.0041 -76.7587 161.6613 65.5519 -57.2063 -177.612 -56.8402 -179.5985 59.9959 -173.7688 63.4729 -56.9327 57.0478 174.9762 -59.2062 172.8474 -69.2242 56.5934 -65.3747 52.5537 178.3713 -9.1623 170.8138 114.0721 -65.9517 -127.7533 52.2229 0.149 121.7047 -121.5252 -179.8274 -58.2716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.03256099999993 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341459 0.000000 4.295629 3.672237 0.000000 1.615736 4.194879 2.782685 0.000000 6.761978 2.876191 3.530079 5.223951 0.000000 8.611018 3.569354 5.418879 7.203590 2.633359 0.000000 9.410523 4.672786 6.291159 8.175580 4.791001 2.664723 0.000000 1.617170 5.604582 4.558704 2.544090 7.321927 8.830513 9.162267 0.000000 1.617084 5.045430 5.150184 2.524562 6.886044 8.539862 9.428389 2.536421 0.000000 1.500876 6.675193 5.165363 2.630665 7.751731 9.817773 10.746823 2.634991 2.630195 0.000000 5.149788 1.424607 2.430683 3.777809 2.398476 3.528598 4.489948 5.328650 5.295473 6.397645 0.000000 3.928412 2.428108 1.427153 2.401936 2.977366 4.858304 5.971426 4.368556 4.347219 5.024710 1.539970 0.000000 6.497367 2.433458 3.006639 5.002827 1.422215 2.413044 3.811164 6.746263 6.720136 7.625576 1.536399 2.601530 0.000000 2.611082 2.892117 2.391591 1.424089 4.380364 6.026409 6.852764 2.971777 2.958044 3.923745 2.541906 1.528886 3.942805 0.000000 7.740937 2.976083 4.418083 6.337998 2.389341 1.231986 2.406874 7.834598 7.810952 8.967435 2.591322 3.978312 1.527768 5.132486 0.000000 8.127487 3.677515 4.884464 6.847887 3.790652 2.400476 1.413386 7.914890 8.268026 9.424868 3.213512 4.636083 2.596657 5.567234 1.516660 0.000000 5.279434 2.029432 2.652452 4.060247 3.322083 3.909448 4.162635 5.119128 5.517718 6.595721 1.097809 2.144136 2.126784 2.755741 2.795067 2.851893 0.000000 4.158282 2.751132 2.042623 2.609543 2.685650 4.968202 6.515862 4.948410 4.460666 5.070868 2.183140 1.095715 2.868235 2.149249 4.303592 5.242955 3.064779 0.000000 6.695039 3.379272 2.693665 5.158681 2.033008 3.073874 4.105377 6.871443 7.162178 7.721577 2.177150 2.846699 1.095383 4.256917 2.125773 2.826558 2.477500 3.194526 0.000000 2.831969 2.569426 3.351174 2.053060 4.553438 6.029308 6.952838 3.312534 2.535669 4.210736 2.794594 2.175411 4.246735 1.093178 5.276753 5.784796 3.119526 2.519429 4.796360 0.000000 2.839893 3.269704 2.641069 2.055278 4.976968 6.292965 6.681237 2.559827 3.326137 4.216536 2.810150 2.168223 4.244477 1.094860 5.276260 5.406028 2.574285 3.061625 4.452279 1.785159 0.000000 4.929922 0.972003 3.950215 4.017558 3.817444 4.368223 5.058746 5.022015 4.519430 6.351282 1.956517 2.714935 3.233912 2.655189 3.701506 4.098537 2.147206 3.218275 4.071635 2.166560 2.835326 0.000000 4.443355 3.857810 0.972406 3.118626 4.092554 5.586962 6.028885 4.350711 5.348410 5.404934 2.576728 1.958657 3.250771 2.567851 4.465658 4.620359 2.373973 2.846519 2.862414 3.565920 2.393328 3.981793 0.000000 8.310584 4.381917 4.732391 6.991448 4.100655 3.082289 2.043783 8.037615 8.653236 9.530316 3.591888 4.810628 2.855211 5.818843 2.139317 1.093060 3.137898 5.466302 2.647090 6.222258 5.588025 4.800959 4.382468 0.000000 7.484609 3.253926 4.697656 6.343211 4.160996 3.118960 2.042248 7.141807 7.566766 8.847635 2.917881 4.335334 2.866512 4.998992 2.155729 1.092230 2.292237 5.084908 3.210735 5.161881 4.702080 3.433016 4.316858 1.788893 0.000000 6.740944 2.471980 4.067532 5.299473 0.972799 2.618956 4.917859 7.360790 6.635248 7.786619 2.519615 3.192645 1.952773 4.390660 2.611140 4.047554 3.512998 2.816835 2.837217 4.324720 5.056539 3.435844 4.624836 4.577361 4.300447 0.000000 9.391158 4.423020 6.603773 8.221630 4.894216 2.636698 0.972439 9.181893 9.242361 10.771464 4.544074 6.077750 4.031829 6.852025 2.604140 1.941602 4.294046 6.574137 4.550810 6.798007 6.726853 4.759819 6.391972 2.840312 2.249424 4.826464 0.000000 2.260977 6.460101 5.517105 3.467232 8.287076 9.730392 9.950343 0.980798 2.947220 2.919373 6.253697 5.342860 7.690042 3.923177 8.731186 8.739785 5.988408 5.914029 7.818663 4.155696 3.465106 5.808050 5.262343 8.866194 7.915863 8.300669 9.948972 0.000000 2.260962 5.885190 6.111783 3.449341 7.825297 9.417188 10.252309 2.956797 0.980920 2.907757 6.223985 5.323557 7.665363 3.914473 8.710243 9.131135 6.406331 5.426338 8.128676 3.441287 4.181948 5.295987 6.274148 9.543703 8.385231 7.530037 10.023915 3.056426 0.000000 1.1877697 0.1598066 0.1561141 -18.78067 -18.77797 -18.77223 -18.76357 -18.75080 -9.99988 -9.99231 -9.98401 -9.97681 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.55117 -18.82341 -18.82177 -18.82124 -18.80398 -18.78067 -18.77797 -18.77223 -18.76357 -18.75080 -9.99988 -9.99231 -9.98401 -9.97681 -9.97620 -9.96826 -6.52761 -4.74316 -4.74311 -4.74303 -1.06794 -1.00546 -1.00080 -0.99323 -0.99007 -0.96977 -0.96135 -0.94759 -0.92752 -0.74370 -0.72216 -0.67951 -0.64167 -0.61833 -0.58502 -0.56913 -0.54021 -0.53013 -0.51188 -0.48047 -0.47907 -0.46985 -0.46493 -0.44196 -0.43990 -0.43328 -0.42294 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6.526519 2.416856 2.995734 4.898486 1.450334 2.427820 3.891493 6.824364 6.878534 7.606524 1.553853 2.529556 0.000000 2.787501 2.916401 2.466471 1.495420 4.224911 5.858412 6.957773 2.985502 3.312646 4.135258 2.552416 1.529555 3.890176 0.000000 7.811565 2.835252 4.334861 6.245486 2.451076 1.262625 2.461059 7.900058 8.067691 8.990072 2.527836 3.886544 1.532621 5.064225 0.000000 8.433625 3.638559 4.770953 6.898423 3.872902 2.411348 1.445781 8.269440 8.871641 9.611002 3.211769 4.630216 2.650947 5.684879 1.524786 0.000000 5.584957 2.146065 2.426738 4.118013 3.426218 3.904675 4.230678 5.389508 6.184865 6.785657 1.110911 2.148782 2.189779 2.904694 2.794379 2.907307 0.000000 4.221914 2.896672 2.131831 2.640955 2.434293 4.747804 6.410717 4.983490 4.557099 5.192002 2.180559 1.107627 2.632074 2.163822 4.091260 5.115912 3.055379 0.000000 6.677177 3.365486 2.618589 4.983774 2.067697 3.193827 4.228837 7.038774 7.267071 7.586345 2.156295 2.725852 1.106433 4.208544 2.185083 2.895713 2.461921 2.871200 0.000000 2.990067 2.712262 3.432682 2.137567 4.294212 5.836030 7.167575 3.204959 2.887337 4.468015 2.901841 2.192515 4.191698 1.104478 5.245015 6.014616 3.458236 2.478276 4.740463 0.000000 3.073786 3.170835 2.757672 2.115519 4.932315 6.185557 6.865688 2.649098 3.793438 4.431565 2.814842 2.203851 4.305244 1.105321 5.289656 5.625091 2.748677 3.105347 4.578057 1.822798 0.000000 5.368556 0.988935 4.021891 4.307074 3.872960 4.118955 4.987539 5.039861 5.326005 6.855817 2.036800 2.889195 3.270592 2.816721 3.589857 4.094613 2.321785 3.473939 4.116430 2.554324 2.782986 0.000000 3.867377 4.465326 0.991830 2.311300 4.308175 6.294314 7.199086 4.476026 5.048276 4.399745 3.249661 2.006898 3.875679 2.602246 5.279140 5.758993 3.358225 2.416932 3.467985 3.602077 2.974692 4.724086 0.000000 8.656488 4.386065 4.636701 7.059632 4.156129 3.128269 2.102312 8.560603 9.272616 9.701492 3.617372 4.825773 2.902458 6.004942 2.154034 1.110531 3.211090 5.311893 2.709485 6.497956 5.943695 4.869024 5.587098 0.000000 7.854026 3.272459 4.477948 6.417005 4.260944 3.134996 2.098498 7.503968 8.335825 9.083520 2.896801 4.319253 2.915078 5.142763 2.162824 1.110207 2.303244 5.004867 3.215405 5.501052 4.901478 3.481332 5.459700 1.788420 0.000000 7.184670 2.890394 4.518911 5.710360 0.996105 2.175709 4.700474 7.701639 7.091877 8.293119 2.937697 3.623815 1.989418 4.757150 2.395335 3.916847 3.883228 3.171630 2.830966 4.629082 5.432911 3.873027 5.208214 4.400090 4.366705 0.000000 9.907583 4.536954 6.526972 8.422694 4.634687 2.099968 0.998701 9.762521 10.077850 11.173928 4.635012 6.120798 3.886993 7.120755 2.355583 1.986136 4.600960 6.405485 4.386204 7.203277 7.153172 5.028749 7.504390 2.746276 2.737975 4.254066 0.000000 2.325646 6.333850 5.778662 3.529569 8.111275 9.573636 10.304761 0.989490 2.868988 3.197412 6.299793 5.388074 7.755798 3.912534 8.785416 9.131915 6.281681 5.913264 8.007311 3.982796 3.547694 5.751852 5.449458 9.460903 8.326109 8.566523 10.576518 0.000000 2.323472 6.164200 5.909958 3.284846 6.976716 9.031503 10.666231 3.508677 0.991535 2.928963 6.281182 5.090533 7.318367 4.002978 8.563800 9.478541 6.868804 4.864733 7.687544 3.560407 4.629888 6.037731 5.471869 9.858018 9.026182 7.348874 10.633389 3.711754 0.000000 1.1930102 0.1533294 0.1523055 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6740 LenP2D= 21555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.02D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.84612961243 -1253.02599500380 -0.179865391365 -1253.20479313145 -0.178798127648 -1251.62113772332 1.583655408126 -1253.32139990797 -1.700262184650 -1253.44158876160 -0.120188853629 -1253.45537806575 -0.013789304155 -1253.46197200815 -0.006593942393 -1253.46218845587 -0.000216447724 -1253.46219354967 -0.000005093802 -1253.46227039701 -0.000076847333 -1253.46226945072 0.000000946285 -1253.46227077074 -0.000001320019 -1253.46227076687 0.000000003871 -1253.46227079620 -0.000000029331 -1253.46227079827 -0.000000002070 -1253.46227079841 -0.000000000141 -1253.46227079844 -0.000000000030 -1253.46227080 18 1.250222731774e+03 -5.655611706521e+03 1.802381470226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50901581e+00 -3.64800257e+00 -6.40850093e-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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004182705 0.015318373 0.004900885 0.016550109 0.007516735 -0.029308967 0.005052970 0.024258801 0.014613461 0.019472124 0.024431904 0.010677177 -0.006548256 0.027695896 0.008890316 0.015356488 0.008525576 -0.020700314 0.023291807 -0.012355120 0.014204056 0.011384787 -0.053423021 0.029279512 0.009698737 -0.016126631 -0.059509904 -0.066890051 0.044039557 0.020009781 -0.002453867 -0.016235653 0.024666347 -0.003827389 0.002340648 -0.004772350 -0.005573691 0.008364522 -0.009726006 0.026899970 -0.007767360 -0.011248246 -0.017328812 -0.012757540 0.012118842 -0.002350659 0.003931524 -0.002715862 -0.002244918 -0.009212992 0.014771136 0.001531411 0.005224553 0.000852238 -0.005449239 0.002340237 0.006806463 0.001045526 -0.002688930 -0.009640385 0.002632585 -0.010236856 0.005105391 -0.006389423 -0.010646649 -0.009004658 -0.000717096 -0.014107106 0.013342772 0.000471113 -0.001073685 0.007697161 -0.016942546 -0.004685051 0.003072679 0.003142181 -0.000652043 -0.017771384 0.006618249 -0.001353357 -0.016011437 -0.001217494 -0.002653640 0.005067846 -0.001031912 0.001987308 -0.005666551 0.066890051 0.017111011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.53048034868 -1253.53049093274 -0.000010584061 -1253.53049049458 0.000000438166 -1253.53049105749 -0.000000562918 -1253.53049108820 -0.000000030710 -1253.53049109647 -0.000000008269 -1253.53049109723 -0.000000000752 -1253.53049109730 -0.000000000079 -1253.53049109728 0.000000000024 -1253.53049110 9 1.248571976520e+03 -5.599168771583e+03 1.775530880398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000069507 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03256099999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21916.inp" -scrdir="/scratch/" chk=000069507-Freq.chk nprocshared=8 mem=31GB #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 000069507 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000210 0.000058 0.102761 0.032001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.887994e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.5353608903 194 448 194 68 68 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 29 29 29 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 0 247.03256099999993 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598594 0.000000 4.403839 3.706419 0.000000 1.705652 4.336743 2.752893 0.000000 6.609080 2.903413 3.650085 5.045785 0.000000 8.568602 3.320924 5.396382 7.059207 2.697014 0.000000 9.731190 4.597588 6.209868 8.242062 4.899012 2.695565 0.000000 1.713181 5.546530 4.790684 2.603485 7.200601 8.722763 9.486947 0.000000 1.732582 5.566808 5.410989 2.754073 6.715755 8.604660 10.052925 2.614173 0.000000 1.578847 7.004593 5.174331 2.753547 7.621664 9.787322 10.968346 2.859578 2.804081 0.000000 5.314403 1.470158 2.374343 3.788086 2.480808 3.451090 4.495687 5.392792 5.699760 6.539337 0.000000 4.014996 2.515218 1.468359 2.375821 2.920701 4.749616 5.978618 4.428295 4.581714 5.106230 1.543542 0.000000 6.526519 2.416856 2.995735 4.898486 1.450334 2.427820 3.891493 6.824365 6.878535 7.606524 1.553854 2.529556 0.000000 2.787500 2.916401 2.466471 1.495419 4.224911 5.858412 6.957773 2.985502 3.312646 4.135258 2.552416 1.529555 3.890176 0.000000 7.811565 2.835253 4.334862 6.245486 2.451076 1.262625 2.461058 7.900059 8.067692 8.990073 2.527837 3.886544 1.532621 5.064226 0.000000 8.433624 3.638559 4.770954 6.898422 3.872902 2.411349 1.445781 8.269441 8.871641 9.611003 3.211769 4.630216 2.650947 5.684879 1.524786 0.000000 5.584956 2.146065 2.426738 4.118012 3.426218 3.904675 4.230678 5.389509 6.184865 6.785657 1.110910 2.148782 2.189779 2.904694 2.794379 2.907307 0.000000 4.221914 2.896672 2.131832 2.640955 2.434293 4.747804 6.410717 4.983490 4.557099 5.192002 2.180559 1.107627 2.632074 2.163822 4.091260 5.115912 3.055379 0.000000 6.677176 3.365485 2.618589 4.983773 2.067697 3.193828 4.228838 7.038774 7.267071 7.586345 2.156295 2.725851 1.106433 4.208544 2.185083 2.895713 2.461921 2.871200 0.000000 2.990067 2.712263 3.432683 2.137567 4.294212 5.836031 7.167575 3.204960 2.887337 4.468014 2.901841 2.192515 4.191699 1.104478 5.245016 6.014617 3.458236 2.478276 4.740463 0.000000 3.073785 3.170836 2.757672 2.115519 4.932315 6.185558 6.865689 2.649098 3.793438 4.431565 2.814843 2.203852 4.305245 1.105321 5.289657 5.625091 2.748677 3.105347 4.578057 1.822798 0.000000 5.368556 0.988935 4.021892 4.307074 3.872960 4.118955 4.987539 5.039861 5.326006 6.855818 2.036800 2.889195 3.270592 2.816721 3.589857 4.094613 2.321785 3.473940 4.116429 2.554324 2.782987 0.000000 3.867376 4.465326 0.991829 2.311299 4.308176 6.294315 7.199086 4.476026 5.048276 4.399745 3.249661 2.006898 3.875680 2.602246 5.279141 5.758993 3.358225 2.416932 3.467985 3.602077 2.974691 4.724086 0.000000 8.656488 4.386065 4.636702 7.059632 4.156129 3.128269 2.102312 8.560604 9.272617 9.701492 3.617372 4.825773 2.902457 6.004942 2.154033 1.110530 3.211091 5.311893 2.709486 6.497957 5.943695 4.869024 5.587098 0.000000 7.854026 3.272459 4.477948 6.417005 4.260944 3.134996 2.098498 7.503969 8.335825 9.083521 2.896801 4.319253 2.915078 5.142763 2.162824 1.110207 2.303244 5.004867 3.215405 5.501052 4.901478 3.481332 5.459700 1.788420 0.000000 7.184670 2.890394 4.518911 5.710359 0.996105 2.175710 4.700474 7.701640 7.091877 8.293119 2.937697 3.623815 1.989418 4.757150 2.395335 3.916847 3.883228 3.171630 2.830965 4.629082 5.432911 3.873027 5.208214 4.400089 4.366705 0.000000 9.907584 4.536954 6.526973 8.422694 4.634687 2.099969 0.998701 9.762522 10.077850 11.173929 4.635013 6.120798 3.886993 7.120755 2.355584 1.986137 4.600960 6.405486 4.386205 7.203278 7.153173 5.028749 7.504391 2.746276 2.737975 4.254067 0.000000 2.325646 6.333850 5.778661 3.529569 8.111275 9.573636 10.304760 0.989490 2.868989 3.197412 6.299793 5.388074 7.755798 3.912534 8.785416 9.131915 6.281680 5.913264 8.007311 3.982796 3.547693 5.751852 5.449457 9.460903 8.326109 8.566523 10.576518 0.000000 2.323473 6.164200 5.909959 3.284847 6.976716 9.031503 10.666231 3.508678 0.991535 2.928963 6.281182 5.090533 7.318367 4.002979 8.563800 9.478542 6.868804 4.864733 7.687544 3.560407 4.629888 6.037731 5.471870 9.858018 9.026182 7.348874 10.633390 3.711755 0.000000 C6H13O9P 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 0 247.03256099999993 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1930099 0.1533294 0.1523055 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= 8001 NPrTT= 40277 LenC2= 6740 LenP2D= 21555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.02D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.93526501999 -1253.08802993871 -0.152764918714 -1253.08739491921 0.000635019494 -1251.93539750424 1.151997414970 -1251.93537560587 0.000021898372 -1243.56975470382 8.365620902050 -1251.29528537641 -7.725530672589 -1249.88865048107 1.406634895334 -1253.35242109640 -3.463770615325 -1253.42634025400 -0.073919157602 -1253.51639039338 -0.090050139380 -1253.52424222208 -0.007851828702 -1253.52999315132 -0.005750929236 -1253.53047490663 -0.000481755314 -1253.53049212401 -0.000017217376 -1253.53049585035 -0.000003726339 -1253.53049677273 -0.000000922386 -1253.53049695706 -0.000000184327 -1253.53049703125 -0.000000074184 -1253.53049703465 -0.000000003407 -1253.53049703512 -0.000000000470 -1253.53049703516 -0.000000000036 -1253.53049703515 0.000000000004 -1253.53049704 23 1.248571878565e+03 -5.599168399975e+03 1.775530663485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.62D+02 3.00D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 5.99D+01 1.91D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.26D-01 6.70D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 6.92D-05 7.22D-04. 65 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.05D-08 9.38D-06. 8 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 1.31D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 4.52D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.116 -5.738 102.814 7.164 3.466 103.668 219.651 -11.942 182.809 31.978 8.717 203.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082.900S Sat Jun 3 11:59:19 2017 -76.55501 -18.82763 -18.82734 -18.82628 -18.79831 -18.79524 -18.77913 -18.77564 -18.77055 -18.76638 -10.01940 -9.98720 -9.98228 -9.98093 -9.97292 -9.97190 -6.52340 -4.73987 -4.73972 -4.73914 -1.02187 -1.00059 -0.97225 -0.96690 -0.96538 -0.94252 -0.94125 -0.93269 -0.91302 -0.74121 -0.71312 -0.67191 -0.62831 -0.60357 -0.55842 -0.53012 -0.52731 -0.51583 -0.50274 -0.48781 -0.46131 -0.45660 -0.44434 -0.44241 -0.42658 -0.41944 -0.40670 -0.39695 -0.38587 -0.38070 -0.37201 -0.35383 -0.34289 -0.34242 -0.32311 -0.31872 -0.31509 -0.31193 -0.30533 -0.29010 -0.28786 -0.27665 -0.26961 -0.25984 -0.24986 -0.23958 -0.23305 -0.22840 -0.09675 -0.09006 -0.02505 -0.01240 0.00306 0.02831 0.03038 0.04685 0.05538 0.06430 0.07357 0.07685 0.08515 0.09863 0.10326 0.11210 0.12221 0.12699 0.13984 0.14392 0.15219 0.16634 0.17447 0.17696 0.19547 0.21286 0.23115 0.24513 0.24926 0.26845 0.28539 0.30281 0.31484 0.33226 0.33827 0.35733 0.36116 0.37220 0.38551 0.39370 0.40367 0.41036 0.41679 0.42457 0.43949 0.44761 0.47625 0.49095 0.49658 0.50578 0.54518 0.55912 0.58901 0.59402 0.61304 0.62437 0.62843 0.63877 0.65889 0.67448 0.67714 0.70502 0.71584 0.72884 0.73852 0.74940 0.76907 0.78011 0.78970 0.79982 0.80922 0.82457 0.83217 0.85014 0.85653 0.86832 0.88049 0.89240 0.91429 0.91847 0.94484 0.94642 0.96250 0.97405 0.98374 1.02181 1.02561 1.03611 1.08964 1.11488 1.12871 1.13928 1.18721 1.20503 1.21062 1.27447 1.31185 1.36622 1.44932 1.52725 1.59238 1.64127 1.68021 1.69898 1.73211 1.74741 4.55221 4.57381 4.66745 6.10683 22.36483 22.48509 22.54651 22.55981 22.60776 22.62067 41.34426 41.39196 41.44778 41.46575 41.48390 41.49136 41.50221 41.51663 41.52507 166.44822 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 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.396507 -0.446240 -0.470191 -0.553298 -0.444533 -0.231014 -0.445154 -0.685761 -0.668621 -0.575083 -0.152256 -0.058185 -0.167949 -0.328414 0.129414 -0.353622 0.232507 0.275624 0.286963 0.250781 0.250307 0.353955 0.379186 0.235111 0.236492 0.374220 0.369783 0.408933 0.400540 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 P O O O O O O O O O C C C C C C 1.396507 -0.092285 -0.091005 -0.553298 -0.070313 -0.231014 -0.075371 -0.276828 -0.268081 -0.575083 0.080251 0.217439 0.119014 0.172674 0.129414 0.117981 0.00000 1.30853392e+00 8.06653207e-01 -9.89497261e-01 1.57115628e+02 -5.73833800e+00 1.02814062e+02 7.16369420e+00 3.46565061e+00 1.03668354e+02 -2.7869 0.0011 0.0016 0.0019 4.9013 8.4427 18.8598 21.1236 34.0804 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 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 18.2924 21.1156 33.9943 44.8632 55.3537 72.0994 91.2803 114.7991 127.5454 143.0686 166.7065 187.1167 205.7228 230.2007 241.4960 248.9460 258.5017 296.0574 310.2415 340.8032 351.4768 359.0575 373.9265 389.9314 397.1000 401.6658 413.1581 453.8495 464.3497 482.1242 546.7165 648.2384 669.6842 720.8335 728.1936 746.4709 824.8718 865.3743 904.0911 947.3795 951.7142 972.1021 1005.4962 1011.3099 1016.6746 1038.3139 1050.5653 1069.8003 1091.3808 1103.8939 1126.8636 1177.4871 1186.2213 1201.4855 1216.4850 1238.5019 1260.3702 1286.4079 1298.0751 1326.0062 1354.8588 1369.6081 1384.6303 1386.2975 1392.7275 1442.4497 1464.7509 1610.3154 2957.2396 2979.1330 2992.9022 3005.8460 3020.2765 3028.8565 3087.3741 3442.1731 3488.2012 3559.8052 3586.9122 3592.8064 3615.2986 5.6617 6.5729 5.6781 5.6317 5.4487 4.3762 6.8113 4.1817 4.7977 6.5201 2.3923 3.2514 4.1284 3.9919 2.1229 3.0609 1.7821 2.4002 2.4949 5.3041 3.8439 1.7600 1.7193 1.7597 3.3935 3.6126 1.3382 2.4802 4.3299 2.8440 3.7013 9.9230 4.2138 4.0112 9.3607 6.5740 4.0435 2.7720 3.4033 8.0543 2.7396 3.9421 1.3426 2.4835 1.4007 3.4436 3.1729 2.4753 5.8571 3.0889 1.9914 1.0917 1.1485 1.1579 1.1382 1.4410 1.5698 1.3031 1.3760 1.2186 1.3168 1.2687 1.3261 1.4380 1.4459 1.0722 1.0848 8.3613 1.0577 1.0834 1.1003 1.0564 1.0843 1.0841 1.1095 1.0646 1.0647 1.0657 1.0670 1.0662 1.0666 0.0011 0.0017 0.0039 0.0067 0.0098 0.0134 0.0334 0.0325 0.0460 0.0786 0.0392 0.0671 0.1029 0.1246 0.0729 0.1118 0.0702 0.1239 0.1415 0.3630 0.2798 0.1337 0.1416 0.1576 0.3153 0.3434 0.1346 0.3010 0.5501 0.3895 0.6518 2.4568 1.1134 1.2280 2.9245 2.1583 1.6210 1.2231 1.6390 4.2592 1.4620 2.1948 0.7997 1.4965 0.8530 2.1874 2.0633 1.6691 4.1104 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