Gaussian 09 GINC-KIMIK2030 CBGUSER 000127270 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.0309641999999 0 1 AuxInfo=1/0/N:15,13,16,12,14,17,2,4,3,5,7,8,9,10,11,6,1/E:(13,14)/CRV:6.3,12.1,15.1,17.4/rA:29P4FOOOOOO1OOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;;;s1;s1;s1;s3;s4s12;s5s12;s6s13;s2s14;s7s8s16;s12;s13;s14;s15;s15;s16;s3;s4;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13037.inp" -scrdir="/scratch/" chk=000127270.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 000127270 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 19 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 30.9737634 18.9984033 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 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 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 3 3 4 4 5 5 6 7 7 8 9 10 12 12 12 13 13 14 14 15 15 16 16 6 9 10 11 16 12 24 13 25 14 26 15 17 27 17 28 29 13 14 18 15 19 16 20 21 22 17 23 1.6151 1.6171 1.6172 1.5007 1.3653 1.4268 0.9724 1.4275 0.9726 1.4258 0.9725 1.4253 1.3561 0.981 1.2241 0.9809 0.9808 1.5419 1.5428 1.0975 1.5276 1.0955 1.5342 1.0954 1.0931 1.0949 1.5098 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 10 12 13 14 1 17 1 1 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 6 6 6 13 13 21 2 2 2 14 14 17 7 7 8 1 1 1 1 1 1 3 4 5 6 7 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 9 10 11 10 11 11 24 25 26 15 27 28 29 13 14 18 14 18 18 12 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 17 23 17 23 23 8 16 16 103.8109 102.6494 115.1292 103.2883 115.3185 114.9793 107.5477 107.5525 107.4108 118.2357 111.9256 118.9356 118.9512 108.9171 109.3036 104.7972 115.6368 108.7948 108.8398 110.0202 107.8767 105.6701 114.2423 109.4732 109.1976 110.0983 108.7521 105.4519 112.0609 109.9908 110.2699 108.783 110.8794 106.6673 111.4279 110.7147 108.2662 108.2586 109.8471 106.9265 112.046 112.1656 107.4667 123.3418 112.7017 123.9526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 10 11 6 10 11 6 9 11 24 24 24 25 25 25 26 26 26 1 1 1 27 27 3 3 3 14 14 14 18 18 18 3 3 3 13 13 13 18 18 18 4 4 4 12 12 12 19 19 19 5 5 5 12 12 12 20 20 20 2 2 14 14 23 23 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 28 28 28 29 29 29 13 14 18 12 15 19 12 16 20 13 21 22 8 16 4 15 19 4 15 19 4 15 19 5 16 20 5 16 20 5 16 20 6 21 22 6 21 22 6 21 22 2 17 23 2 17 23 2 17 23 7 8 7 8 7 8 53.0145 -54.3081 -179.9919 176.0101 -77.146 49.1352 -173.8938 78.3846 -48.1127 -53.7321 179.064 62.5497 178.8655 -55.9159 60.7846 54.9905 178.1241 -63.6189 120.0032 -2.8666 -120.5365 0.2953 179.6032 56.9906 -64.5019 172.6963 -179.4998 59.0076 -63.7941 -56.7014 -178.194 59.0043 -55.1066 -176.2816 60.6795 -178.4131 60.4118 -62.6271 58.8123 -62.3627 174.5983 58.5128 -178.9479 -58.3912 -178.8205 -56.2812 64.2755 -55.8691 66.6702 -172.7731 -64.669 56.6175 177.5915 57.279 178.5655 -60.4605 -179.8399 -58.5534 62.4206 -175.154 4.149 64.4788 -116.2182 -59.1732 120.1298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 8515 NPrTT= 43170 LenC2= 7493 LenP2D= 24119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00240 0.00352 0.00365 0.00415 0.00475 0.00597 0.00700 0.00767 0.01058 0.01429 0.01644 0.02254 0.03929 0.04027 0.04180 0.04393 0.04898 0.04966 0.05392 0.05476 0.05671 0.05950 0.06177 0.07486 0.07806 0.08148 0.09892 0.10333 0.11593 0.12128 0.13301 0.13856 0.15036 0.15719 0.16026 0.16065 0.16383 0.16545 0.16717 0.17259 0.17432 0.17992 0.18868 0.19091 0.19758 0.20388 0.23055 0.23394 0.23977 0.24315 0.25089 0.26636 0.28979 0.29574 0.30070 0.31136 0.31355 0.33857 0.34193 0.34260 0.34484 0.34535 0.34552 0.35298 0.40831 0.41964 0.43289 0.43690 0.47329 0.48824 0.51036 0.51172 0.51387 0.51559 0.52772 0.53102 0.53411 0.53629 0.66705 0.93460 RFO step: Lambda=-2.87333161D-08. 1 2 0.00120900 0.00000054 0.00000033 0.00000005 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 D64 D65 3.22944 3.26820 3.24762 2.98231 2.73621 2.78449 1.87755 2.78563 1.87497 2.75522 1.87885 2.83837 2.65202 1.87946 2.33939 1.87361 1.87096 2.91235 2.91105 2.09235 2.89878 2.09261 2.90762 2.10010 2.08667 2.08168 2.89580 2.09191 1.85606 1.72849 1.98958 1.71338 2.02695 2.10448 1.85736 1.88911 1.86411 2.10175 1.91548 2.00158 2.02624 1.91734 1.81432 1.91877 2.02959 1.88041 1.90182 1.80645 1.90746 1.92327 1.98985 1.92319 1.91103 1.90658 1.87983 1.91317 1.96930 1.91793 1.87609 1.86774 1.91875 1.82575 1.97211 1.94204 1.93059 1.93477 1.89622 1.86906 1.94747 1.91565 1.89862 2.16766 1.88288 2.23222 1.02269 -0.74598 -3.00427 1.68551 -2.81793 -0.54886 3.05358 1.16685 -1.04960 -0.90273 -3.08600 1.16369 -2.97741 -0.85109 1.24961 0.74030 2.88493 -1.36210 1.80937 -0.33844 -2.41169 0.08788 -3.08255 0.95090 -1.11926 3.00712 3.00454 0.93438 -1.22242 -1.13907 3.07396 0.91715 -0.98824 -3.07855 1.11124 -3.09779 1.09509 -0.99830 1.05707 -1.03324 -3.12663 0.96225 3.07661 -1.02241 2.97388 -1.19494 0.98922 -1.14593 0.96843 -3.13059 -1.35028 0.76573 2.87172 0.75538 2.87139 -1.30581 2.87268 -1.29449 0.81149 -3.00885 0.10252 1.13607 -2.03575 -0.97985 2.13152 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00001 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00016 0.00019 -0.00003 0.00007 -0.00033 0.00003 0.00002 0.00000 0.00009 -0.00001 0.00007 -0.00003 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00004 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00006 0.00003 0.00005 0.00005 0.00003 -0.00007 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00020 -0.00038 -0.00023 -0.00063 0.00026 0.00028 0.00043 -0.00005 -0.00009 -0.00010 -0.00059 -0.00058 -0.00058 0.00010 0.00003 0.00009 -0.00057 -0.00065 -0.00060 -0.00002 -0.00008 0.00015 0.00019 0.00015 0.00022 0.00026 0.00022 0.00022 0.00026 0.00022 -0.00010 -0.00007 -0.00011 -0.00015 -0.00012 -0.00016 -0.00013 -0.00010 -0.00015 0.00042 0.00051 0.00048 0.00038 0.00046 0.00044 0.00042 0.00050 0.00048 -0.00003 -0.00003 -0.00001 -0.00009 -0.00009 -0.00006 -0.00006 -0.00005 -0.00003 -0.00021 -0.00026 -0.00019 -0.00025 -0.00025 -0.00030 -0.00011 0.00003 0.00000 0.00001 0.00004 0.00006 0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00013 -0.00002 0.00008 -0.00002 -0.00011 -0.00003 0.00003 0.00012 -0.00012 -0.00004 -0.00001 0.00006 -0.00008 0.00000 0.00005 0.00006 -0.00004 -0.00005 -0.00001 0.00005 0.00012 0.00006 -0.00008 -0.00006 -0.00007 0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00002 0.00002 -0.00010 0.00003 0.00009 -0.00003 -0.00002 0.00002 -0.00002 -0.00005 0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00010 0.00010 0.00011 0.00008 0.00008 -0.00004 -0.00087 -0.00100 -0.00081 -0.00032 -0.00030 -0.00034 -0.00046 -0.00046 -0.00044 0.00010 0.00016 0.00014 0.00039 0.00033 0.00039 -0.00003 0.00001 0.00014 0.00000 0.00020 0.00018 0.00004 0.00024 0.00010 -0.00004 0.00016 -0.00009 -0.00013 -0.00010 -0.00010 -0.00014 -0.00011 0.00000 -0.00004 -0.00001 0.00064 0.00059 0.00061 0.00074 0.00069 0.00071 0.00054 0.00049 0.00051 0.00012 0.00013 0.00017 0.00017 0.00018 0.00022 0.00012 0.00013 0.00017 -0.00002 0.00003 -0.00005 -0.00001 -0.00008 -0.00003 -0.00007 0.00002 -0.00010 0.00000 0.00003 0.00007 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00008 0.00014 0.00026 -0.00005 -0.00004 -0.00037 0.00006 0.00014 -0.00012 0.00005 -0.00002 0.00012 -0.00011 0.00001 0.00010 0.00000 -0.00004 -0.00007 0.00000 0.00001 0.00009 0.00007 -0.00004 -0.00006 -0.00007 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00007 -0.00007 -0.00004 0.00012 -0.00004 -0.00004 0.00000 -0.00002 -0.00008 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00011 0.00010 0.00031 -0.00029 -0.00015 -0.00068 -0.00062 -0.00071 -0.00038 -0.00037 -0.00039 -0.00045 -0.00105 -0.00104 -0.00102 0.00020 0.00019 0.00023 -0.00018 -0.00033 -0.00022 -0.00005 -0.00006 0.00029 0.00019 0.00035 0.00040 0.00030 0.00046 0.00032 0.00022 0.00038 -0.00019 -0.00020 -0.00021 -0.00025 -0.00026 -0.00027 -0.00013 -0.00014 -0.00016 0.00107 0.00110 0.00109 0.00112 0.00115 0.00115 0.00096 0.00099 0.00099 0.00009 0.00010 0.00016 0.00008 0.00009 0.00015 0.00006 0.00007 0.00014 -0.00022 -0.00023 -0.00024 -0.00025 -0.00032 -0.00033 3.22937 3.26822 3.24752 2.98232 2.73625 2.78456 1.87756 2.78567 1.87495 2.75523 1.87886 2.83833 2.65202 1.87947 2.33939 1.87361 1.87096 2.91228 2.91105 2.09234 2.89877 2.09260 2.90760 2.10010 2.08669 2.08167 2.89581 2.09193 1.85614 1.72862 1.98984 1.71333 2.02691 2.10411 1.85741 1.88925 1.86399 2.10179 1.91547 2.00170 2.02613 1.91735 1.81442 1.91877 2.02955 1.88034 1.90182 1.80646 1.90755 1.92335 1.98981 1.92314 1.91096 1.90657 1.87985 1.91317 1.96928 1.91791 1.87612 1.86781 1.91867 1.82571 1.97222 1.94200 1.93055 1.93476 1.89620 1.86899 1.94753 1.91568 1.89862 2.16766 1.88288 2.23223 1.02280 -0.74588 -3.00396 1.68522 -2.81808 -0.54953 3.05296 1.16614 -1.04998 -0.90310 -3.08638 1.16325 -2.97846 -0.85213 1.24859 0.74050 2.88511 -1.36187 1.80919 -0.33877 -2.41190 0.08782 -3.08261 0.95118 -1.11907 3.00747 3.00494 0.93468 -1.22196 -1.13875 3.07418 0.91754 -0.98843 -3.07875 1.11103 -3.09804 1.09483 -0.99858 1.05694 -1.03338 -3.12678 0.96331 3.07771 -1.02131 2.97500 -1.19379 0.99037 -1.14497 0.96943 -3.12960 -1.35020 0.76583 2.87188 0.75545 2.87148 -1.30566 2.87274 -1.29442 0.81163 -3.00907 0.10229 1.13582 -2.03600 -0.98017 2.13119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.004807 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.977523e-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 3 3 4 4 5 5 6 7 7 8 9 10 12 12 12 13 13 14 14 15 15 16 16 6 9 10 11 16 12 24 13 25 14 26 15 17 27 17 28 29 13 14 18 15 19 16 20 21 22 17 23 1.7089 1.7295 1.7186 1.5782 1.4479 1.4735 0.9936 1.4741 0.9922 1.458 0.9942 1.502 1.4034 0.9946 1.238 0.9915 0.9901 1.5412 1.5405 1.1072 1.534 1.1074 1.5386 1.1113 1.1042 1.1016 1.5324 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 10 12 13 14 1 17 1 1 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 6 6 6 13 13 21 2 2 2 14 14 17 7 7 8 1 1 1 1 1 1 3 4 5 6 7 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 9 10 11 10 11 11 24 25 26 15 27 28 29 13 14 18 14 18 18 12 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 17 23 17 23 23 8 16 16 106.3446 99.035 113.9945 98.1697 116.1357 120.5779 106.4186 108.2379 106.8058 120.4213 109.7491 114.6821 116.0947 109.8555 103.9527 109.9373 116.2868 107.7393 108.9661 103.5021 109.2892 110.1955 114.01 110.1909 109.4937 109.239 107.7065 109.6166 112.8325 109.8894 107.4918 107.0135 109.936 104.6079 112.9934 111.2707 110.6149 110.8541 108.6455 107.0894 111.5817 109.7585 108.7827 124.198 107.8813 127.897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 10 11 6 10 11 6 9 11 24 24 24 25 25 25 26 26 26 1 1 1 27 27 3 3 3 14 14 14 18 18 18 3 3 3 13 13 13 18 18 18 4 4 4 12 12 12 19 19 19 5 5 5 12 12 12 20 20 20 2 2 14 14 23 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 15 15 15 28 28 28 29 29 29 13 14 18 12 15 19 12 16 20 13 21 22 8 16 4 15 19 4 15 19 4 15 19 5 16 20 5 16 20 5 16 20 6 21 22 6 21 22 6 21 22 2 17 23 2 17 23 2 17 23 7 8 7 8 7 58.5958 -42.7414 -172.1318 96.5727 -161.4555 -31.4473 174.957 66.8557 -60.1377 -51.7227 -176.8147 66.6748 -170.593 -48.7639 71.5972 42.4161 165.2941 -78.0426 103.6693 -19.3914 -138.1795 5.0351 -176.6169 54.4824 -64.1288 172.2953 172.1473 53.5361 -70.0397 -65.2641 176.1247 52.5489 -56.6222 -176.3881 63.6693 -177.4902 62.7439 -57.1987 60.5658 -59.2 -179.1426 55.1327 176.2769 -58.5796 170.3907 -68.4651 56.6784 -65.6571 55.4871 -179.3695 -77.3654 43.8732 164.5372 43.2799 164.5185 -74.8175 164.5926 -74.1689 46.4951 -172.3944 5.874 65.0918 -116.6398 -56.1412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0309641999999 AuxInfo=1/0/N:15,13,16,12,14,17,2,4,3,5,7,8,9,10,11,6,1/E:(13,14)/CRV:6.3,12.1,15.1,17.4/rA:29P4FOOOOOO1OOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;;;s1;s1;s1;s3;s4s12;s5s12;s6s13;s2s14;s7s8s16;s12;s13;s14;s15;s15;s16;s3;s4;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.054094 0.000000 5.613763 4.142170 0.000000 4.264585 4.544928 2.804357 0.000000 6.597507 2.804267 2.795662 4.866606 0.000000 1.615056 5.491717 4.291248 2.762406 5.795363 0.000000 5.601233 3.556580 5.280149 6.270177 3.462266 5.708451 0.000000 7.133729 2.671793 5.815779 6.812473 3.427644 7.017733 2.272020 0.000000 1.617139 6.613888 5.781661 5.153440 6.584401 2.543717 5.323585 7.229392 0.000000 1.617191 4.958104 5.623060 4.480009 5.962434 2.523415 4.502102 5.839557 2.536271 0.000000 1.500712 7.267616 6.894588 5.130186 8.037664 2.630413 6.977444 8.433930 2.634952 2.630055 0.000000 4.953006 2.860099 1.426830 2.433605 2.434174 3.801758 4.401329 4.780985 5.349859 4.629181 6.249952 0.000000 3.655575 3.537302 2.416578 1.427524 3.838789 2.401473 4.850148 5.540397 4.360593 3.539219 4.827158 1.541913 0.000000 5.198287 2.351650 2.423144 3.839913 1.425829 4.444776 2.976770 3.463776 5.306507 4.564151 6.625713 1.542839 2.610824 0.000000 2.611095 4.585528 3.011535 2.389616 4.442359 1.425262 4.775394 6.050376 2.971177 2.956798 3.924285 2.577865 1.527617 3.150618 0.000000 5.176425 1.365286 3.790562 4.415662 2.406901 4.760255 2.387206 2.417030 5.494408 4.109845 6.512059 2.551893 3.124923 1.534191 3.763734 0.000000 5.992378 2.354371 4.945821 5.878110 2.872590 5.869118 1.356103 1.224062 6.037552 4.787577 7.341078 3.897155 4.532075 2.524279 4.888954 1.509771 0.000000 5.734078 2.554768 2.010020 2.651945 2.670223 4.561611 4.967692 4.850941 6.308791 5.288570 6.933830 1.097482 2.161564 2.162958 3.503817 2.801512 4.186851 0.000000 3.522244 3.094678 3.356993 2.020551 4.184680 2.613765 4.677105 5.181275 4.482259 3.023842 4.595906 2.168807 1.095466 2.891609 2.152722 2.826216 4.242439 2.480254 0.000000 4.797947 3.299092 2.687522 4.183527 2.016244 4.188018 2.684903 3.860114 4.600189 4.317133 6.284907 2.176211 2.890622 1.095434 2.858748 2.172138 2.768780 3.070568 3.302548 0.000000 2.610707 4.377401 3.383269 3.352579 4.124061 2.082510 3.842960 5.379524 2.566270 2.616303 4.090421 2.824491 2.179142 2.813852 1.093129 3.303372 4.170188 3.828084 2.550130 2.256591 0.000000 3.302762 5.317442 2.755625 2.640688 4.642357 2.031087 5.390383 6.732058 3.329063 3.942236 4.510571 2.875392 2.171552 3.557103 1.094894 4.498850 5.573213 3.844100 3.065518 3.143257 1.773131 0.000000 4.269513 1.982480 4.156552 4.135618 3.371579 4.041153 2.625365 3.089109 4.752289 3.081149 5.537096 2.832857 2.820251 2.194692 3.300679 1.093887 2.113625 3.196222 2.261908 2.555474 2.836192 4.218260 0.000000 5.766855 4.685271 0.972387 2.361942 3.682555 4.289623 6.144658 6.618529 6.092312 5.935247 6.912305 1.953971 2.512990 3.263816 3.216637 4.492435 5.762594 2.253817 3.488750 3.576129 3.851285 2.870663 4.741350 0.000000 3.780496 5.143624 3.694032 0.972625 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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 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.55871 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0.13493 0.48694 0.14083 0.47378 0.13001 0.46406 0.12091 0.46394 0.12138 2.3363 -4.1451 -3.2694 5.7731 -144.6383 -84.3855 -105.8335 -6.3789 2.4356 6.0147 -33.0192 27.2336 5.7856 -6.3789 2.4356 6.0147 -114.5397 -51.6524 -0.6027 -0.9539 9.8117 -65.2216 -25.0294 -6.1337 -23.1339 4.4384 -5300.9626 -1360.5204 -517.2596 64.2215 -87.8252 2.8009 37.9062 15.2194 12.5977 -838.1083 -766.1454 -318.6523 141.4464 15.4678 16.3944 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 0 266.0309641999999 AuxInfo=1/0/N:15,13,16,12,14,17,2,4,3,5,7,8,9,10,11,6,1/E:(13,14)/CRV:6.3,12.1,15.1,17.4/rA:29P4FOOOOOO1OOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;;;s1;s1;s1;s3;s4s12;s5s12;s6s13;s2s14;s7s8s16;s12;s13;s14;s15;s15;s16;s3;s4;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.962312 0.000000 5.780920 4.194813 0.000000 4.215657 4.496134 2.712766 0.000000 6.904156 3.029113 2.723990 4.796265 0.000000 1.708944 5.487535 4.304152 2.787010 5.901710 0.000000 6.472539 3.631129 5.190858 6.451754 3.247664 6.222139 0.000000 7.686703 2.786421 5.765294 6.901737 3.376239 7.394591 2.335586 0.000000 1.729457 6.508856 6.290841 5.391789 7.056465 2.752266 6.018038 7.649510 0.000000 1.718569 4.635840 5.609687 4.209752 6.159908 2.606988 5.478654 6.358014 2.605615 0.000000 1.578173 7.244548 7.005875 5.032930 8.361343 2.757643 8.024582 9.136077 2.808243 2.864183 0.000000 5.053276 2.842851 1.473488 2.368319 2.445189 3.846396 4.421446 4.781911 5.675494 4.516584 6.338010 0.000000 3.643589 3.436221 2.467571 1.474091 3.861772 2.440770 5.037602 5.642965 4.540322 3.287293 4.832459 1.541150 0.000000 5.458684 2.459710 2.374618 3.804814 1.458001 4.544264 2.935717 3.525243 5.668385 4.716547 6.924399 1.540463 2.617436 0.000000 2.788539 4.455636 3.048905 2.453553 4.439300 1.501999 4.974187 6.172272 3.306153 2.972103 4.139556 2.579159 1.533967 3.111127 0.000000 5.427838 1.447942 3.783873 4.507292 2.420289 4.950604 2.374522 2.492234 5.636432 4.260753 6.878299 2.565141 3.174608 1.538649 3.739000 0.000000 6.597793 2.421473 4.890986 6.002028 2.754448 6.268635 1.403387 1.237951 6.500648 5.388754 8.092140 3.903329 4.659591 2.539727 5.022228 1.532394 0.000000 5.718905 2.495605 2.123617 2.615708 2.691217 4.592410 4.923331 4.749967 6.518231 4.997753 6.895237 1.107223 2.154280 2.169716 3.505374 2.797077 4.108301 0.000000 3.436506 2.964297 3.424989 2.127501 4.267147 2.721415 4.992882 5.364544 4.473974 2.630140 4.576568 2.186201 1.107364 2.965932 2.170946 2.955339 4.466863 2.443392 0.000000 5.115068 3.379760 2.642280 4.113941 2.109211 4.237926 2.714480 4.020800 5.034593 4.600164 6.642561 2.184698 2.863987 1.111326 2.764775 2.151836 2.875006 3.093211 3.344542 0.000000 2.809264 4.260151 3.586271 3.435871 4.294393 2.146237 4.131608 5.574845 2.831072 2.710191 4.346559 2.947047 2.212616 2.913745 1.104221 3.286416 4.373453 3.901661 2.524278 2.346026 0.000000 3.556143 5.163346 2.727197 2.712834 4.500052 2.074618 5.372792 6.705731 3.856467 4.023972 4.783498 2.829309 2.189188 3.388311 1.101576 4.364676 5.543082 3.843960 3.096915 2.889058 1.813647 0.000000 4.509593 2.064949 4.214227 4.422451 3.369867 4.299249 2.589130 3.187482 4.672618 3.261291 5.963760 2.937623 2.990342 2.178182 3.281218 1.106992 2.160103 3.334987 2.578091 2.395215 2.663218 4.087928 0.000000 5.807227 4.748615 0.993557 2.218154 3.646585 4.217990 6.109319 6.604012 6.522095 5.791052 6.862027 1.996479 2.546787 3.241514 3.230679 4.527843 5.751954 2.398128 3.539047 3.529957 4.009540 2.861004 4.865564 0.000000 3.668855 5.192124 3.572404 0.992193 5.674653 2.295590 7.026751 7.612160 5.007199 3.952423 4.253913 3.243250 2.018134 4.570866 2.536894 5.160308 6.665279 3.553964 2.458705 4.739446 3.566671 2.845526 4.886975 3.048477 0.000000 7.151544 3.785490 2.183125 4.629079 0.994245 5.953222 4.103206 4.357375 7.356812 6.606367 8.558885 2.460404 3.939862 1.988099 4.498565 3.263798 3.736125 2.749781 4.556023 2.465197 4.543060 4.343108 4.122413 3.074589 5.536789 0.000000 7.383259 4.380385 6.020789 7.423298 3.853616 7.185827 0.994569 2.438350 6.814904 6.379703 8.929927 5.331416 6.021727 3.812218 5.941317 3.257691 1.975329 5.782798 5.973714 3.595323 5.076711 6.289941 3.527464 6.967881 8.014898 4.696420 0.000000 2.325104 7.473749 6.940376 6.029549 7.857618 3.275131 6.834571 8.570742 0.991473 3.508911 2.949429 6.468084 5.316906 6.501975 3.986421 6.571338 7.405991 7.349558 5.343443 5.796076 3.618650 4.346629 5.633495 7.118417 5.556857 8.092270 7.592842 0.000000 2.330353 5.033590 6.503108 5.161655 6.791206 3.535093 5.701316 6.523694 2.878159 0.990068 3.190109 5.343635 4.210774 5.379905 3.908633 4.694065 5.639648 5.767069 3.458374 5.261912 3.494989 4.947703 3.631489 6.733045 4.902294 7.329632 6.524687 3.731556 0.000000 0.5888090 0.2196553 0.1848052 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= 197 197 197 197 197 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 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= 8515 NPrTT= 43170 LenC2= 7420 LenP2D= 23766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.21D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1352.06187147107 -1352.23616097508 -0.174289504016 -1352.35591131295 -0.119750337869 -1351.25068515551 1.105226157439 -1352.58622845618 -1.335543300669 -1352.63996195121 -0.053733495023 -1352.66186667564 -0.021904724436 -1352.66636184703 -0.004495171385 -1352.66707190124 -0.000710054215 -1352.66709788517 -0.000025983931 -1352.66715372595 -0.000055840781 -1352.66715376727 -0.000000041313 -1352.66715398634 -0.000000219069 -1352.66715403604 -0.000000049701 -1352.66715408296 -0.000000046921 -1352.66715408424 -0.000000001277 -1352.66715408423 0.000000000001 -1352.66715408430 -0.000000000069 -1352.66715408 18 1.349082367212e+03 -6.304045377467e+03 2.046998051372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.19158052e-01 -1.63080151e+00 -1.28628414e+00 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 9 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 0.013828127 0.005159541 0.004430253 -0.027357373 0.019820423 0.046359110 -0.008323291 -0.000278624 -0.036156155 -0.011896753 0.032519819 -0.000571479 -0.024239406 -0.006073463 0.008694724 0.008039542 0.027603364 0.010188102 0.028241990 -0.002774349 -0.018877702 -0.028843433 -0.010660604 0.012213990 -0.008315892 -0.010726278 -0.057105106 -0.051248742 -0.025317770 0.027474755 0.074869421 -0.010992800 0.034883895 0.008222252 -0.000143736 0.021316778 -0.002738356 -0.023301739 0.001720178 0.019827859 0.003430477 -0.007282055 -0.034696526 0.011567552 -0.019831091 0.022742412 -0.007431288 -0.034885842 -0.007122023 0.011035254 0.007777694 -0.003421337 -0.006863897 0.013487217 -0.004561753 -0.013236861 0.003264048 0.013630780 -0.008516324 -0.002094009 -0.004312198 -0.006203051 -0.003674807 -0.001795033 0.005070942 -0.003171080 0.012231088 -0.002294172 -0.004178331 0.008330958 0.013840958 0.004163463 0.015844072 0.000145535 0.004697489 0.000227033 0.014513817 -0.009647280 -0.007660788 -0.006880505 -0.002777641 0.002737863 -0.000663607 -0.004999655 -0.002240491 -0.002348615 0.004580535 0.074869421 0.019092521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1352.71887173208 -1352.71889582819 -0.000024096107 -1352.71889454039 0.000001287800 -1352.71889618814 -0.000001647747 -1352.71889621362 -0.000000025484 -1352.71889623531 -0.000000021690 -1352.71889623605 -0.000000000743 -1352.71889623611 -0.000000000055 -1352.71889623613 -0.000000000017 -1352.71889624 9 1.347371002319e+03 -6.224104719925e+03 2.008433296376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 P 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2830 -2.5233 -3.7795 5.6062 -132.1115 -93.6608 -105.4671 -5.1754 0.5461 2.2808 -21.6984 16.7523 4.9461 -5.1754 0.5461 2.2808 -94.1617 -3.1166 -16.5475 -21.7681 -13.7463 -98.8640 -13.0090 -10.9703 -6.4278 -13.3465 -5673.7687 -1385.3226 -534.2270 -43.1099 -248.4162 49.2688 -16.4158 -90.6388 22.0485 -897.8991 -810.3730 -308.2266 165.6177 44.7470 1.2820 0 -1352.7188962 8.814E-9 1.446E-5 -16.1322173,12.4549309,3.6772863,-3.8477967,0.406035,1.6957468 C01 [X(C6H12F1O9P1)] 1.2916299 -0.9927419 -1.4869533 @ -0.000062459 0.000064840 -0.000024885 -0.000002977 -0.000004389 0.000007845 0.000007854 0.000014136 -0.000009338 0.000006321 0.000007581 0.000003252 -0.000008660 -0.000008717 0.000002986 0.000005597 -0.000034444 0.000003777 0.000003027 0.000006229 -0.000007827 -0.000002613 -0.000002696 -0.000009227 0.000014150 -0.000007477 0.000008224 0.000021887 0.000003512 0.000003821 0.000019402 -0.000026094 0.000025491 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EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H12FO9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0309641999999 0 1 AuxInfo=1/0/N:15,13,16,12,14,17,2,4,3,5,7,8,9,10,11,6,1/E:(13,14)/CRV:6.3,12.1,15.1,17.4/rA:29P4FOOOOOO1OOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;;;s1;s1;s1;s3;s4s12;s5s12;s6s13;s2s14;s7s8s16;s12;s13;s14;s15;s15;s16;s3;s4;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14385.inp" -scrdir="/scratch/" chk=000127270-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 000127270 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 19 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 30.9737634 18.9984033 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 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 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| 0.000096 0.000033 0.066443 0.021841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.984395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.5815688377 202 468 202 72 72 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 0 266.0309641999999 AuxInfo=1/0/N:15,13,16,12,14,17,2,4,3,5,7,8,9,10,11,6,1/E:(13,14)/CRV:6.3,12.1,15.1,17.4/rA:29P4FOOOOOO1OOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;;;s1;s1;s1;s3;s4s12;s5s12;s6s13;s2s14;s7s8s16;s12;s13;s14;s15;s15;s16;s3;s4;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.962312 0.000000 5.780920 4.194813 0.000000 4.215657 4.496134 2.712766 0.000000 6.904156 3.029114 2.723990 4.796265 0.000000 1.708944 5.487535 4.304151 2.787010 5.901709 0.000000 6.472539 3.631130 5.190858 6.451754 3.247663 6.222139 0.000000 7.686703 2.786421 5.765293 6.901736 3.376238 7.394590 2.335586 0.000000 1.729456 6.508856 6.290840 5.391789 7.056465 2.752265 6.018038 7.649509 0.000000 1.718569 4.635840 5.609686 4.209751 6.159907 2.606988 5.478654 6.358013 2.605615 0.000000 1.578173 7.244548 7.005875 5.032929 8.361343 2.757643 8.024582 9.136076 2.808242 2.864184 0.000000 5.053276 2.842851 1.473487 2.368319 2.445189 3.846396 4.421446 4.781910 5.675494 4.516584 6.338011 0.000000 3.643590 3.436221 2.467570 1.474092 3.861772 2.440769 5.037601 5.642964 4.540322 3.287293 4.832459 1.541150 0.000000 5.458685 2.459710 2.374618 3.804814 1.458001 4.544263 2.935717 3.525242 5.668385 4.716547 6.924400 1.540464 2.617435 0.000000 2.788539 4.455637 3.048904 2.453553 4.439300 1.501999 4.974187 6.172272 3.306153 2.972103 4.139556 2.579160 1.533967 3.111128 0.000000 5.427837 1.447943 3.783872 4.507292 2.420289 4.950603 2.374522 2.492233 5.636432 4.260752 6.878299 2.565141 3.174607 1.538649 3.739000 0.000000 6.597793 2.421473 4.890986 6.002029 2.754448 6.268635 1.403388 1.237950 6.500648 5.388754 8.092140 3.903330 4.659591 2.539727 5.022228 1.532394 0.000000 5.718905 2.495605 2.123617 2.615708 2.691217 4.592409 4.923331 4.749966 6.518231 4.997752 6.895237 1.107223 2.154279 2.169715 3.505374 2.797077 4.108301 0.000000 3.436506 2.964297 3.424988 2.127500 4.267148 2.721415 4.992883 5.364543 4.473974 2.630139 4.576568 2.186201 1.107364 2.965932 2.170947 2.955339 4.466864 2.443392 0.000000 5.115068 3.379760 2.642280 4.113942 2.109211 4.237926 2.714479 4.020799 5.034593 4.600163 6.642561 2.184699 2.863987 1.111327 2.764775 2.151835 2.875006 3.093210 3.344542 0.000000 2.809265 4.260150 3.586270 3.435871 4.294393 2.146236 4.131607 5.574844 2.831073 2.710191 4.346560 2.947047 2.212616 2.913746 1.104221 3.286415 4.373453 3.901660 2.524279 2.346026 0.000000 3.556144 5.163346 2.727197 2.712835 4.500052 2.074618 5.372791 6.705730 3.856467 4.023972 4.783498 2.829310 2.189189 3.388311 1.101576 4.364676 5.543082 3.843960 3.096916 2.889058 1.813646 0.000000 4.509593 2.064949 4.214226 4.422451 3.369867 4.299249 2.589130 3.187481 4.672618 3.261291 5.963760 2.937624 2.990342 2.178183 3.281219 1.106992 2.160103 3.334987 2.578092 2.395215 2.663218 4.087928 0.000000 5.807227 4.748615 0.993557 2.218155 3.646585 4.217990 6.109319 6.604011 6.522095 5.791052 6.862028 1.996479 2.546787 3.241514 3.230679 4.527844 5.751954 2.398128 3.539047 3.529957 4.009540 2.861004 4.865565 0.000000 3.668854 5.192124 3.572404 0.992193 5.674654 2.295589 7.026751 7.612160 5.007198 3.952423 4.253913 3.243250 2.018134 4.570866 2.536894 5.160308 6.665279 3.553964 2.458705 4.739446 3.566671 2.845527 4.886975 3.048477 0.000000 7.151544 3.785491 2.183125 4.629079 0.994244 5.953221 4.103205 4.357374 7.356812 6.606366 8.558885 2.460404 3.939862 1.988099 4.498565 3.263798 3.736125 2.749781 4.556023 2.465197 4.543059 4.343107 4.122413 3.074589 5.536789 0.000000 7.383259 4.380385 6.020789 7.423298 3.853616 7.185826 0.994569 2.438350 6.814904 6.379703 8.929927 5.331416 6.021727 3.812218 5.941317 3.257691 1.975329 5.782797 5.973715 3.595323 5.076710 6.289940 3.527463 6.967881 8.014898 4.696420 0.000000 2.325104 7.473749 6.940375 6.029549 7.857618 3.275131 6.834571 8.570741 0.991473 3.508911 2.949429 6.468084 5.316906 6.501975 3.986421 6.571337 7.405991 7.349558 5.343443 5.796075 3.618650 4.346629 5.633495 7.118417 5.556857 8.092270 7.592841 0.000000 2.330353 5.033590 6.503107 5.161654 6.791206 3.535092 5.701316 6.523694 2.878159 0.990068 3.190109 5.343635 4.210773 5.379905 3.908633 4.694065 5.639649 5.767068 3.458374 5.261912 3.494989 4.947703 3.631489 6.733046 4.902293 7.329632 6.524687 3.731556 0.000000 C6H12FO9P 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 0 266.0309641999999 AuxInfo=1/0/N:15,13,16,12,14,17,2,4,3,5,7,8,9,10,11,6,1/E:(13,14)/CRV:6.3,12.1,15.1,17.4/rA:29P4FOOOOOO1OOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;;;s1;s1;s1;s3;s4s12;s5s12;s6s13;s2s14;s7s8s16;s12;s13;s14;s15;s15;s16;s3;s4;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5888091 0.2196553 0.1848052 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= 8515 NPrTT= 43170 LenC2= 7420 LenP2D= 23766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.21D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1352.11064668290 -1352.25681247489 -0.146165791983 -1352.20826083679 0.048551638092 -1351.29919391371 0.909066923080 -1351.29909289967 0.000101014042 -1345.90651934090 5.392573558770 -1351.84735025692 -5.940830916022 -1352.35859103049 -0.511240773570 -1352.66380257395 -0.305211543462 -1352.69626276599 -0.032460192036 -1352.71585467923 -0.019591913244 -1352.71820600307 -0.002351323838 -1352.71885581632 -0.000649813251 -1352.71889198422 -0.000036167897 -1352.71889407924 -0.000002095025 -1352.71889428831 -0.000000209070 -1352.71889433086 -0.000000042543 -1352.71889433505 -0.000000004192 -1352.71889433623 -0.000000001177 -1352.71889433635 -0.000000000121 -1352.71889433640 -0.000000000055 -1352.71889433640 -0.000000000002 -1352.71889434 22 1.347370990660e+03 -6.224104845854e+03 2.008433392020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 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= 1.04D-14 1.11D-09 XBig12= 1.68D+02 4.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.04D-14 1.11D-09 XBig12= 1.22D+02 2.84D+00. 87 vectors produced by pass 2 Test12= 1.04D-14 1.11D-09 XBig12= 3.00D-01 9.36D-02. 87 vectors produced by pass 3 Test12= 1.04D-14 1.11D-09 XBig12= 2.52D-04 1.60D-03. 69 vectors produced by pass 4 Test12= 1.04D-14 1.11D-09 XBig12= 5.54D-08 2.53D-05. 11 vectors produced by pass 5 Test12= 1.04D-14 1.11D-09 XBig12= 9.15D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.11D-09 XBig12= 1.62D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.960 1.725 115.286 0.752 2.473 98.875 237.464 9.927 183.079 -3.518 5.932 184.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1752.900S Thu Jul 6 20:10:44 2017 -76.56133 -24.26717 -18.83506 -18.83424 -18.83267 -18.82623 -18.78614 -18.78493 -18.78438 -18.78091 -18.76893 -10.05546 -10.01350 -9.98807 -9.98365 -9.98070 -9.97617 -6.52980 -4.74628 -4.74609 -4.74555 -1.09259 -1.03164 -1.02825 -0.97792 -0.97321 -0.96483 -0.95598 -0.94719 -0.93017 -0.91998 -0.75263 -0.72056 -0.67532 -0.63073 -0.60724 -0.57112 -0.54583 -0.53466 -0.51524 -0.50092 -0.49126 -0.48683 -0.46255 -0.44960 -0.43727 -0.42917 -0.42771 -0.41768 -0.41141 -0.40183 -0.39108 -0.38386 -0.37384 -0.36102 -0.36024 -0.34763 -0.32960 -0.32365 -0.31942 -0.31493 -0.31197 -0.30851 -0.30245 -0.29317 -0.29103 -0.28328 -0.27680 -0.24958 -0.24895 -0.24178 -0.23281 -0.09845 -0.06561 -0.02952 -0.01502 0.00334 0.01342 0.02434 0.03269 0.04471 0.04834 0.05912 0.07254 0.08167 0.08599 0.08762 0.10378 0.11288 0.12490 0.13495 0.14546 0.15490 0.15674 0.17260 0.18091 0.19118 0.21551 0.23323 0.24109 0.27233 0.27617 0.30485 0.31395 0.31717 0.33060 0.33261 0.35469 0.35765 0.36773 0.38101 0.38473 0.38982 0.40069 0.41928 0.42765 0.44668 0.46101 0.47131 0.48484 0.49714 0.50294 0.53683 0.56293 0.58207 0.59109 0.60223 0.60864 0.61812 0.62543 0.63886 0.65831 0.66544 0.67893 0.70268 0.70724 0.72556 0.73484 0.74455 0.76432 0.78115 0.78526 0.79749 0.80414 0.81533 0.82531 0.83466 0.85896 0.86707 0.88911 0.90709 0.91962 0.92547 0.94556 0.95548 0.97286 0.97798 0.99620 1.00475 1.01717 1.04190 1.09234 1.09715 1.11990 1.14748 1.17329 1.20675 1.21038 1.27358 1.29777 1.32128 1.38471 1.46041 1.54173 1.61472 1.65673 1.69556 1.71183 1.72991 1.75078 1.96261 4.54468 4.56459 4.65470 6.08891 22.34752 22.43277 22.51348 22.56578 22.59311 22.62057 41.33824 41.38162 41.43961 41.44491 41.48593 41.50428 41.50934 41.51337 41.53838 52.98445 166.43010 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 F 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 1.383586 -0.196728 -0.488057 -0.479480 -0.459630 -0.532005 -0.432385 -0.175920 -0.666603 -0.692854 -0.568560 -0.149432 -0.108449 -0.085295 -0.349439 -0.067725 0.167428 0.290138 0.278441 0.238887 0.244124 0.270891 0.236290 0.382152 0.376456 0.375917 0.393315 0.402714 0.412222 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 P F O O O O O O O O O C C C C C C 1.383586 -0.196728 -0.105905 -0.103024 -0.083713 -0.532005 -0.039070 -0.175920 -0.263889 -0.280632 -0.568560 0.140707 0.169993 0.153592 0.165576 0.168566 0.167428 0.00000 1.26718338e+00 -9.50346837e-01 -1.53490618e+00 1.41960191e+02 1.72450980e+00 1.15286250e+02 7.51548144e-01 2.47320220e+00 9.88746128e+01 -8.6032 -5.4772 -0.0017 -0.0009 0.0007 3.5013 20.5174 22.5680 32.6986 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 20.2361 22.3988 32.6579 46.1356 61.9442 74.5148 93.7457 110.2602 133.2068 153.7588 170.2145 196.0892 215.5943 226.5372 249.4644 274.6543 283.4782 291.1125 305.1386 343.4504 352.3604 378.6680 380.7768 414.8024 434.9886 443.7858 464.2528 477.9747 486.1771 502.1408 531.7467 586.8069 603.8932 627.9584 681.0665 723.2488 737.6333 752.8572 830.4581 837.9231 890.8803 932.1848 939.1290 977.4784 1004.6245 1019.6382 1023.4670 1040.9052 1056.3400 1070.0486 1083.7270 1093.7371 1099.0240 1195.2114 1208.9016 1235.0765 1239.2630 1245.1828 1287.5282 1303.4500 1319.3725 1322.1972 1336.1512 1349.0877 1375.6944 1384.5765 1398.1022 1444.9787 1707.9774 2962.8342 3009.5711 3022.9231 3025.1146 3031.6066 3117.3415 3521.9205 3532.2562 3533.3955 3550.9093 3592.9517 3605.7243 9.4827 7.3143 8.2174 7.7384 8.3556 6.9379 6.4925 8.1417 6.3673 3.9797 4.8492 3.1044 2.3506 7.6100 5.1610 3.4761 4.6651 5.9161 2.4138 4.3703 5.2722 2.0498 4.2746 5.0120 3.5207 1.6014 1.2999 1.3724 1.6017 3.0687 2.2344 4.6118 3.3256 2.9521 5.6253 8.8248 5.7823 4.9819 4.7542 3.5188 3.5423 4.8920 4.2213 4.5973 1.3130 1.5861 1.8621 3.9219 2.8074 2.1438 3.0312 7.5483 2.8248 1.2092 1.1700 1.1884 1.3399 1.1798 1.2848 1.2351 1.4099 1.4273 1.2475 1.2513 1.4988 1.7041 1.5604 1.0875 10.1682 1.0821 1.0839 1.0855 1.0838 1.0600 1.1072 1.0651 1.0644 1.0650 1.0657 1.0663 1.0665 0.0023 0.0022 0.0052 0.0097 0.0189 0.0227 0.0336 0.0583 0.0666 0.0554 0.0828 0.0703 0.0644 0.2301 0.1892 0.1545 0.2209 0.2954 0.1324 0.3037 0.3857 0.1732 0.3652 0.5081 0.3925 0.1858 0.1651 0.1847 0.2231 0.4559 0.3722 0.9356 0.7146 0.6859 1.5374 2.7198 1.8537 1.6637 1.9318 1.4557 1.6564 2.5046 2.1936 2.5880 0.7808 0.9716 1.1492 2.5036 1.8457 1.4462 2.0975 5.3202 2.0103 1.0177 1.0074 1.0680 1.2124 1.0778 1.2549 1.2363 1.4460 1.4701 1.3122 1.3418 1.6712 1.9247 1.7971 1.3379 17.4767 5.5965 5.7843 5.8444 5.8436 5.7400 6.3396 7.7839 7.8248 7.8337 7.9168 8.1102 8.1692 1.9417 1.2945 1.2675 2.1675 0.9707 0.2728 4.0867 2.2671 4.2443 9.3098 2.6364 41.8237 37.9406 0.9389 2.2611 67.9138 7.4565 7.4093 27.2453 81.0207 9.8430 103.7618 5.4359 11.4781 23.6218 9.2906 181.1278 118.6997 123.3964 51.1486 59.3278 40.7497 104.6157 78.1578 95.9756 195.6540 103.9307 116.6365 17.0708 12.2561 13.0970 129.5126 113.1084 142.9588 24.8991 66.7297 196.1716 112.6517 32.2814 50.6420 33.3054 188.5857 52.4682 33.2838 38.2218 11.5045 2.8451 27.8403 17.6087 10.6913 27.6692 17.7677 29.7514 7.3502 46.6189 18.1907 6.9089 11.5429 250.7937 33.1829 7.6933 15.5535 29.8678 15.1567 5.4253 42.5308 41.3010 28.8432 22.9130 80.8564 71.9458 15 9 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 0.14 0.07 -0.02 -0.18 0.00 0.00 0.04 -0.06 0.06 0.02 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