Gaussian 09 GINC-KIMIK2079 CBGUSER 000285372 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.13690319999995 0 1 AuxInfo=1/0/N:15,4,5,6,13,14,11,12,9,10,8,7,3,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32FOCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;;s7s8;;s8;s8;s10s11;s10s12;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27266.inp" -scrdir="/scratch/" chk=000285372.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285372 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 12 13 14 15 15 15 7 3 7 4 5 6 16 17 18 19 20 21 22 23 24 9 9 11 12 25 13 14 15 13 26 14 27 28 29 30 31 32 1.3289 1.4942 1.3478 1.5221 1.5283 1.5216 1.0996 1.0957 1.0962 1.0977 1.0988 1.094 1.097 1.0967 1.098 1.3391 1.4653 1.4063 1.4046 1.093 1.4044 1.4034 1.4948 1.3947 1.0882 1.3958 1.0888 1.0879 1.0881 1.1 1.0978 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 2 2 2 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 9 9 11 7 7 8 13 13 14 8 8 13 8 8 14 10 10 11 10 10 12 10 10 10 30 30 31 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 4 5 6 5 6 6 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 9 9 11 12 12 8 25 25 14 15 15 13 26 26 14 27 27 11 28 28 12 29 29 30 31 32 31 32 32 122.592 108.2824 99.0918 109.6153 112.3888 113.6799 112.6868 110.7331 111.5714 113.0246 107.4229 106.8175 106.9699 111.3334 110.9702 111.6242 106.3983 108.1669 108.1361 112.7599 111.1531 111.4673 106.8022 107.0008 107.3542 111.3695 124.6199 123.8614 119.1332 121.548 119.3066 125.0558 119.0465 115.8936 119.2929 120.3301 120.3736 120.3139 119.8058 119.8796 120.2612 119.996 119.7414 120.3795 119.9372 119.6833 120.4442 119.9755 119.5803 110.6073 112.2814 112.2626 107.2424 107.2111 106.9484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 7 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 2 2 11 11 12 12 9 9 12 12 9 9 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 8 8 26 26 8 8 27 27 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 14 4 5 6 1 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 25 8 25 7 25 7 25 13 26 13 26 14 27 14 27 11 28 11 28 12 29 12 29 30 31 32 30 31 32 10 28 10 28 10 29 10 29 82.6312 -160.039 -41.8946 -53.2395 131.0257 34.2115 153.81 -85.5905 -74.2145 45.384 165.9835 156.2805 -84.121 36.4786 60.8466 -57.4649 -178.1637 175.0208 56.7093 -63.9895 -54.963 -173.2745 66.0267 73.0924 -167.0095 -47.285 -48.2356 71.6624 -168.613 -177.5901 -57.6921 62.0325 -3.424 177.3475 171.7482 -7.4804 130.5125 -50.2372 -50.7664 128.484 179.2418 -1.0677 0.4916 -179.818 -179.1412 0.4172 -0.4222 179.1362 0.0161 -179.9607 179.3567 -0.6202 0.0532 -179.9272 -179.2871 0.7326 -89.5842 30.1717 150.7121 89.7492 -150.495 -29.9545 -0.2908 179.6861 -179.981 -0.0041 0.1522 -179.8674 -179.4073 0.5731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 167 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6891 LenP2D= 22531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.13D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00414 0.00424 0.00570 0.00677 0.00900 0.01543 0.01796 0.02018 0.02038 0.02065 0.02075 0.02093 0.02094 0.02107 0.02114 0.02331 0.02910 0.03119 0.04084 0.05526 0.05620 0.05629 0.05699 0.05783 0.05787 0.06439 0.07150 0.07246 0.08072 0.14772 0.15812 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16026 0.16039 0.16058 0.16169 0.16222 0.16788 0.17346 0.19213 0.22021 0.22969 0.23518 0.24163 0.24945 0.25104 0.27998 0.29610 0.30305 0.30591 0.31116 0.33125 0.33697 0.33735 0.33825 0.33831 0.33911 0.33935 0.33970 0.33976 0.34071 0.34088 0.34248 0.34362 0.34477 0.34581 0.35027 0.35051 0.35112 0.35875 0.37335 0.40282 0.41448 0.43531 0.45114 0.45407 0.46219 0.48064 0.53664 0.61807 RFO step: Lambda=-7.51145262D-08. 1 2 0.00089113 0.00000089 0.00000077 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.71761 2.92694 2.57008 2.91013 2.90239 2.90585 2.08534 2.08994 2.08176 2.08503 2.08502 2.08782 2.08637 2.08775 2.08621 2.57133 2.77684 2.69488 2.69587 2.07196 2.68106 2.68286 2.86975 2.66143 2.07414 2.66273 2.06472 2.07326 2.07386 2.09364 2.08714 2.08726 2.10037 1.88454 1.77910 1.90667 1.95136 1.96872 1.96182 1.92260 1.91579 1.94213 1.89187 1.89279 1.89769 1.93414 1.92398 1.92110 1.89114 1.89800 1.89464 1.94684 1.90705 1.93843 1.88392 1.89603 1.88992 1.97939 2.10817 2.19247 2.05478 2.17854 2.04985 2.26871 1.98212 2.03214 2.05194 2.11617 2.11492 2.11995 2.07846 2.08476 2.10586 2.08817 2.08913 2.11290 2.08408 2.08620 2.12585 2.07848 2.07885 1.93940 1.94668 1.94602 1.87156 1.87096 1.88564 1.47221 -2.75347 -0.67471 -1.04405 2.18280 0.92143 3.00333 -1.17840 -1.02190 1.06000 -3.12173 3.03005 -1.17123 0.93023 1.10256 -0.99094 -3.08045 3.11155 1.01806 -1.07145 -0.93671 -3.03020 1.16347 1.12772 -3.07392 -0.99017 -0.96822 1.11332 -3.08611 3.08922 -1.11242 0.97134 -0.06511 3.10030 2.98538 -0.13239 3.13968 -0.02629 -0.00692 3.11029 3.13918 0.00423 0.00222 -3.13272 -3.13675 -0.00188 -0.00015 3.13471 -0.00558 3.13253 3.11715 -0.02793 0.00771 -3.13284 -3.11503 0.02760 -1.58038 0.50694 2.61670 1.54167 -2.65420 -0.54444 0.00072 -3.13739 3.13564 -0.00247 -0.00494 3.13561 -3.13980 0.00075 0.00003 -0.00001 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0.00002 0.00002 0.00006 -0.00025 -0.00027 -0.00024 -0.00012 0.00017 -0.00007 -0.00014 -0.00013 -0.00013 -0.00020 -0.00019 -0.00003 -0.00009 -0.00009 0.00001 -0.00006 -0.00001 0.00009 0.00001 0.00006 -0.00004 -0.00012 -0.00006 0.00026 0.00028 0.00022 0.00019 0.00021 0.00015 0.00033 0.00035 0.00028 0.00010 -0.00004 -0.00022 -0.00035 -0.00063 -0.00049 -0.00082 -0.00068 -0.00007 -0.00010 0.00010 0.00007 0.00008 0.00002 -0.00011 -0.00017 -0.00005 -0.00007 -0.00001 -0.00003 0.00004 0.00013 0.00000 0.00009 -0.00010 -0.00010 -0.00009 -0.00006 -0.00006 -0.00005 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00005 0.00010 0.00001 -0.00013 -0.00006 0.00019 -0.00002 -0.00010 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00005 0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00009 0.00015 -0.00023 0.00012 -0.00003 0.00002 -0.00004 0.00007 0.00006 -0.00003 -0.00004 -0.00001 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0.00009 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00006 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00021 0.00022 -0.00018 0.00014 -0.00009 -0.00003 -0.00004 0.00002 -0.00009 -0.00001 0.00000 0.00005 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00007 0.00005 0.00004 0.00000 -0.00003 0.00022 -0.00025 0.00009 -0.00002 -0.00007 0.00011 -0.00022 0.00011 0.00001 0.00006 -0.00006 0.00003 -0.00002 -0.00001 0.00005 0.00001 -0.00007 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00006 -0.00001 0.00002 -0.00017 -0.00027 -0.00035 0.00053 0.00128 0.00061 0.00057 0.00054 0.00076 0.00072 0.00068 0.00092 0.00088 0.00085 0.00026 0.00025 0.00027 0.00037 0.00036 0.00038 0.00021 0.00020 0.00022 0.00043 0.00048 0.00041 0.00008 0.00013 0.00006 0.00027 0.00032 0.00025 0.00033 0.00053 -0.00048 -0.00027 -0.00064 -0.00084 -0.00087 -0.00108 -0.00002 -0.00010 0.00020 0.00011 0.00003 0.00003 -0.00020 -0.00020 0.00002 0.00001 0.00007 0.00006 -0.00003 0.00010 -0.00008 0.00005 -0.00246 -0.00242 -0.00241 -0.00240 -0.00237 -0.00235 -0.00011 -0.00010 -0.00002 -0.00001 0.00013 -0.00001 0.00012 -0.00001 2.71746 2.92694 2.57044 2.91019 2.90238 2.90594 2.08534 2.08994 2.08173 2.08503 2.08504 2.08780 2.08634 2.08775 2.08620 2.57132 2.77686 2.69486 2.69593 2.07196 2.68103 2.68286 2.86973 2.66145 2.07414 2.66269 2.06471 2.07326 2.07387 2.09364 2.08712 2.08728 2.10016 1.88476 1.77892 1.90682 1.95127 1.96869 1.96177 1.92262 1.91570 1.94212 1.89188 1.89284 1.89772 1.93416 1.92396 1.92111 1.89115 1.89800 1.89463 1.94687 1.90701 1.93836 1.88397 1.89607 1.88991 1.97936 2.10839 2.19222 2.05487 2.17852 2.04978 2.26882 1.98190 2.03224 2.05194 2.11623 2.11486 2.11998 2.07844 2.08475 2.10591 2.08819 2.08907 2.11290 2.08411 2.08617 2.12583 2.07847 2.07889 1.93934 1.94667 1.94602 1.87163 1.87095 1.88566 1.47204 -2.75374 -0.67506 -1.04352 2.18408 0.92204 3.00391 -1.17786 -1.02114 1.06072 -3.12104 3.03097 -1.17035 0.93107 1.10281 -0.99069 -3.08018 3.11192 1.01842 -1.07107 -0.93650 -3.03000 1.16369 1.12815 -3.07344 -0.98975 -0.96814 1.11345 -3.08605 3.08950 -1.11210 0.97159 -0.06478 3.10083 2.98491 -0.13266 3.13905 -0.02714 -0.00779 3.10921 3.13916 0.00413 0.00242 -3.13261 -3.13672 -0.00185 -0.00036 3.13451 -0.00556 3.13254 3.11722 -0.02786 0.00768 -3.13274 -3.11512 0.02765 -1.58283 0.50452 2.61429 1.53927 -2.65657 -0.54679 0.00061 -3.13749 3.13562 -0.00248 -0.00481 3.13561 -3.13968 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.005281 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.418013e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 12 13 14 15 15 15 7 3 7 4 5 6 16 17 18 19 20 21 22 23 24 9 9 11 12 25 13 14 15 13 26 14 27 28 29 30 31 32 1.4381 1.5489 1.36 1.54 1.5359 1.5377 1.1035 1.1059 1.1016 1.1033 1.1033 1.1048 1.1041 1.1048 1.104 1.3607 1.4694 1.4261 1.4266 1.0964 1.4188 1.4197 1.5186 1.4084 1.0976 1.4091 1.0926 1.0971 1.0974 1.1079 1.1045 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 2 2 2 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 9 9 11 7 7 8 13 13 14 8 8 13 8 8 14 10 10 11 10 10 12 10 10 10 30 30 31 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 4 5 6 5 6 6 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 9 9 11 12 12 8 25 25 14 15 15 13 26 26 14 27 27 11 28 28 12 29 29 30 31 32 31 32 32 120.3426 107.9762 101.9351 109.2444 111.8047 112.7995 112.4038 110.1566 109.7668 111.276 108.3964 108.4488 108.7297 110.8182 110.2361 110.0707 108.3543 108.7476 108.5548 111.5459 109.2659 111.0637 107.9408 108.6347 108.2843 113.4105 120.7891 125.6194 117.7302 124.8212 117.4479 129.9874 113.567 116.4328 117.5673 121.2474 121.1762 121.4641 119.0869 119.4479 120.6568 119.6436 119.6985 121.0603 119.4088 119.5306 121.8022 119.0881 119.1096 111.1195 111.5365 111.4988 107.2326 107.1979 108.0391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 7 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 2 2 11 11 12 12 9 9 12 12 9 9 11 11 14 14 15 15 13 13 15 15 13 13 13 14 14 14 8 8 26 26 8 8 27 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 13 13 13 13 14 14 14 4 5 6 1 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 25 8 25 7 25 7 25 13 26 13 26 14 27 14 27 11 28 11 28 12 29 12 29 30 31 32 30 31 32 10 28 10 28 10 29 10 84.3514 -157.7624 -38.6581 -59.8198 125.0655 52.7941 172.0783 -67.5171 -58.5505 60.7337 -178.8617 173.6092 -67.1066 53.298 63.1718 -56.7765 -176.4966 178.2788 58.3306 -61.3895 -53.6696 -173.6179 66.662 64.6135 -176.1229 -56.7325 -55.4752 63.7884 -176.8211 176.9995 -63.7368 55.6536 -3.7307 177.6342 171.0498 -7.5853 179.8906 -1.5064 -0.3965 178.2064 179.8618 0.2425 0.1274 -179.4918 -179.7225 -0.1077 -0.0089 179.6059 -0.32 179.4808 178.5993 -1.6 0.4418 -179.4986 -178.4782 1.5814 -90.5489 29.0455 149.9259 88.3314 -152.0743 -31.1939 0.0411 -179.7594 179.659 -0.1415 -0.2829 179.6575 -179.8975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.13690319999995 AuxInfo=1/0/N:15,4,5,6,13,14,11,12,9,10,8,7,3,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32FOCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;;s7s8;;s8;s8;s10s11;s10s12;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.210845 0.000000 2.864406 1.494222 0.000000 2.955109 2.444636 1.522056 0.000000 4.239023 2.299995 1.528266 2.534606 0.000000 3.189058 2.464614 1.521562 2.547953 2.538600 0.000000 1.328902 1.347803 2.493768 3.199178 3.584436 2.894676 0.000000 2.938385 3.734036 4.910663 5.623614 5.899828 4.885034 2.488795 0.000000 2.362440 2.370859 3.614151 4.512915 4.470590 3.762043 1.339087 1.465258 0.000000 5.182705 6.490294 7.589510 8.107091 8.685619 7.395177 5.180851 2.814721 4.279667 0.000000 4.081178 4.777834 5.808963 6.672071 6.748151 5.468815 3.602888 1.406308 2.476098 2.428677 0.000000 3.129089 4.386520 5.600119 5.994511 6.674394 5.776004 3.129119 1.404608 2.504709 2.429578 2.425776 0.000000 5.066738 6.065022 7.093883 7.835285 8.103270 6.720611 4.817060 2.429545 3.760584 1.404389 1.394662 2.797874 0.000000 4.338600 5.762942 6.925140 7.268859 8.042942 6.973698 4.474908 2.428378 3.779761 1.403428 2.796445 1.395760 2.422932 0.000000 6.551082 7.969134 9.042175 9.496414 10.169736 8.798151 6.649718 4.309499 5.774456 1.494847 3.797725 3.798898 2.515380 2.515102 0.000000 3.015502 2.514374 2.170428 1.099595 2.912197 3.462058 3.271443 5.644940 4.566734 8.095939 6.840664 5.823780 7.966369 7.114404 9.476311 0.000000 4.029396 3.372741 2.177971 1.095712 2.701396 3.020010 4.250066 6.687214 5.538739 9.176815 7.689033 7.088518 8.869402 8.356023 10.560172 1.769520 0.000000 2.604298 2.943593 2.196205 1.096151 3.492308 2.694819 3.258894 5.458482 4.569613 7.710960 6.465044 5.724257 7.514594 6.889661 9.029577 1.762985 1.761602 0.000000 4.618418 2.536563 2.181973 3.489932 1.097664 2.773177 3.699632 5.733014 4.282540 8.530972 6.425547 6.673880 7.814185 8.020179 10.020024 3.863004 3.753647 4.346984 0.000000 4.492105 2.501343 2.178308 2.775689 1.098835 3.489483 3.847037 6.158118 4.732571 8.941827 7.144773 6.779781 8.477605 8.173543 10.426292 2.729711 2.948828 3.835259 1.758786 0.000000 5.037152 3.302831 2.182781 2.839954 1.093951 2.861200 4.533087 6.870189 5.466564 9.625664 7.661784 7.655545 9.011882 9.007615 11.098396 3.380208 2.574415 3.772400 1.774928 1.775533 0.000000 2.728348 2.857766 2.193185 2.761785 3.505695 1.097003 2.822323 4.550928 3.692772 6.822308 5.101673 5.331847 6.229603 6.420443 8.160271 3.659331 3.359762 2.457605 3.805331 4.347163 3.851650 0.000000 4.175274 3.418139 2.173035 2.913036 2.788625 1.096653 3.978508 5.958062 4.848775 8.409014 6.466407 6.851936 7.697006 8.024451 9.784482 3.950049 2.988998 3.083225 3.084271 3.822740 2.674390 1.761130 0.000000 3.573826 2.637178 2.178008 3.493511 2.827606 1.098039 2.934729 4.556974 3.425239 7.080815 4.938780 5.651455 6.239892 6.818206 8.491667 4.278640 4.014768 3.703147 2.616994 3.796958 3.274747 1.764509 1.768245 0.000000 3.329553 2.629300 3.863719 5.000622 4.371108 4.020704 2.099759 2.177237 1.092986 4.843646 2.798739 3.321649 4.136977 4.506912 6.314453 5.067883 5.944351 5.245558 3.933541 4.619737 5.385272 4.202772 5.043746 3.451061 0.000000 4.477513 4.798629 5.696825 6.746932 6.506086 5.182539 3.804750 2.164093 2.681733 3.413400 1.088218 3.412755 2.154407 3.884662 4.668393 7.039313 7.694202 6.620407 6.047049 7.011553 7.363307 4.934463 6.104643 4.475375 2.685500 0.000000 2.810922 4.086575 5.319798 5.509711 6.375302 5.753651 2.974682 2.165037 2.732732 3.413441 3.414762 1.088750 3.886582 2.154358 4.668186 5.170085 6.598195 5.280262 6.512708 6.339042 7.358380 5.359949 6.820775 5.791398 3.593653 4.315728 0.000000 6.004440 6.913771 7.866440 8.687774 8.834597 7.344263 5.711593 3.412954 4.626989 2.163470 2.152010 3.885723 1.087854 3.410594 2.724437 8.896290 9.690006 8.359206 8.465284 9.280188 9.704280 6.857913 8.258216 6.770427 4.866508 2.475500 4.974432 0.000000 4.885076 6.436938 7.593851 7.761912 8.735428 7.752974 5.192307 3.411245 4.654260 2.163179 3.884491 2.152060 3.411190 1.088054 2.725140 7.501303 8.840473 7.338657 8.800962 8.780532 9.696837 7.164707 8.795679 7.699384 5.419159 4.972708 2.473001 4.313180 0.000000 6.709609 8.324331 9.268875 9.629198 10.496773 8.918582 6.979772 4.800999 6.241978 2.145218 4.286387 4.288052 3.037358 3.038367 1.099973 9.675994 10.662270 9.050854 10.411926 10.817452 11.367524 8.173227 9.850303 8.683286 6.886196 5.113599 5.116352 3.148038 3.151489 0.000000 7.320678 8.563964 9.648064 10.230854 10.701002 9.328188 7.274501 4.837175 6.271545 2.164274 4.062772 4.559902 2.690350 3.392177 1.097779 10.253750 11.289270 9.812032 10.449311 10.992436 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7.379606 4.704879 2.488740 5.009099 0.000000 4.713644 6.595569 7.546307 7.755244 8.875175 7.320410 5.251408 3.451009 4.728879 2.175968 3.900310 2.166648 3.424153 1.097439 2.760595 8.060895 8.669964 6.960843 8.952903 9.155778 9.704559 6.451849 8.232578 7.397843 5.625957 4.997840 2.484277 4.336839 0.000000 7.233672 8.641541 9.608268 10.183315 10.775262 9.086528 7.317970 4.899653 6.340120 2.178546 4.357844 4.351732 3.099320 3.083418 1.107906 10.610944 11.061109 9.515270 10.562698 11.188662 11.616902 8.306433 9.979106 8.818761 6.855253 5.190662 5.171258 3.217333 3.183935 0.000000 7.563270 8.717905 9.894815 10.540451 10.925122 9.591511 7.459076 4.924918 6.354471 2.181152 4.113942 4.623808 2.724613 3.436030 1.104466 10.817741 11.509043 9.977282 10.651239 11.199908 11.867075 8.940960 10.580402 9.259720 6.727071 4.809502 5.565364 2.518726 3.759832 1.781099 0.000000 7.001904 8.566303 9.667344 10.066189 10.863693 9.403087 7.238548 4.920879 6.376832 2.180732 4.608830 4.120876 3.428843 2.731793 1.104533 10.332380 11.018080 9.358441 10.766656 11.121081 11.764681 8.616425 10.358175 9.272516 7.010363 5.554947 4.812671 3.754400 2.527045 1.780755 1.787560 0.000000 1.8527147 0.2248539 0.2120671 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= 178 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6833 LenP2D= 22326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -679.380659643779 -679.477112383039 -0.096452739260 -679.708816431808 -0.231704048769 -679.724586725851 -0.015770294043 -679.746333251821 -0.021746525970 -679.748075335306 -0.001742083486 -679.748167225753 -0.000091890447 -679.748175438707 -0.000008212953 -679.748375846103 -0.000200407397 -679.748375741203 0.000000104900 -679.748376209957 -0.000000468754 -679.748376283562 -0.000000073605 -679.748376289337 -0.000000005775 -679.748376289507 -0.000000000170 -679.748376289564 -0.000000000057 -679.748376289569 -0.000000000005 -679.748376290 16 6.771660664476e+02 -3.524603264763e+03 1.198897908807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45904863e-01 3.59502010e-01 -3.92175278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019980798 -0.047279660 -0.050761693 -0.003577234 0.003829691 0.023554586 -0.004358315 0.002891114 0.005285875 -0.003815182 -0.010853698 -0.005271844 -0.007795677 0.002435390 0.001922205 0.002018779 0.006759714 -0.006403353 -0.015882698 0.031953878 0.035399935 -0.007087093 0.000489675 0.000600788 0.010762407 0.010629772 0.007366880 0.007600392 -0.000434834 0.000230172 -0.000528920 0.004965450 0.001230614 -0.002253046 -0.007190757 -0.001028143 0.001619902 0.003534841 -0.000371209 0.000410909 -0.003764098 -0.000037339 0.010838363 -0.001309962 -0.001951889 -0.000747249 -0.000178373 0.003795630 -0.006676093 0.002012695 -0.001496345 0.004637128 0.000674945 -0.003058767 0.003001377 0.003765469 -0.000505542 0.000310775 -0.004320594 0.000593056 -0.006050568 0.000683464 -0.004491168 0.003489519 -0.004242598 -0.002074628 -0.005538795 0.000120306 -0.001748287 0.000227678 0.003609113 0.003815651 -0.006497903 0.000740223 -0.002257505 -0.003208099 0.004621163 -0.000058066 -0.003416858 -0.002852966 0.001232632 0.004218231 0.004294603 -0.001190246 0.003440836 -0.004823171 0.000554273 0.002275440 -0.000952072 -0.004943648 0.001711269 0.004376136 0.000361015 0.000889931 -0.004184859 0.001706362 0.050761693 0.010137712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.768694296075 -679.768722806619 -0.000028510544 -679.768721056118 0.000001750501 -679.768723199624 -0.000002143506 -679.768723236681 -0.000000037056 -679.768723246242 -0.000000009561 -679.768723246713 -0.000000000471 -679.768723246731 -0.000000000019 -679.768723246742 -0.000000000011 -679.768723247 9 6.762718612942e+02 -3.490510217897e+03 1.182435669394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -24.268877 -18.794325 -10.021418 -9.979230 -9.913514 -9.908384 -9.906263 -9.898139 -9.896452 -9.896131 -9.894968 -9.893503 -9.892965 -9.889351 -9.887911 -1.096035 -0.966419 -0.773883 -0.748296 -0.715974 -0.670287 -0.665413 -0.635192 -0.629492 -0.611521 -0.553323 -0.542313 -0.515932 -0.501517 -0.459866 -0.450687 -0.427736 -0.417409 -0.406527 -0.401710 -0.383937 -0.380464 -0.373556 -0.367143 -0.364163 -0.356532 -0.353986 -0.346409 -0.333901 -0.329001 -0.324738 -0.321637 -0.315044 -0.313115 -0.301134 -0.292644 -0.282760 -0.260457 -0.241473 -0.217806 -0.178792 -0.053669 -0.029395 0.020449 0.044731 0.047423 0.081971 0.100984 0.105961 0.108123 0.111556 0.116574 0.120167 0.138380 0.142545 0.147321 0.156810 0.159155 0.162612 0.164547 0.166342 0.171590 0.176190 0.181874 0.186661 0.193803 0.196020 0.204710 0.210948 0.226264 0.232312 0.250542 0.253031 0.262274 0.270603 0.272400 0.274978 0.283893 0.295540 0.301905 0.310778 0.323288 0.335326 0.341258 0.346149 0.353686 0.364405 0.366161 0.367449 0.373037 0.384514 0.388869 0.397732 0.401170 0.406643 0.407474 0.434772 0.438338 0.442526 0.445871 0.451173 0.470205 0.486924 0.491417 0.495682 0.509513 0.523716 0.561685 0.567934 0.595905 0.607231 0.639970 0.671789 0.690391 0.731264 0.754252 0.760358 0.774503 0.830109 0.865105 0.889791 0.898324 0.903863 0.935539 0.944116 0.958968 0.969487 0.974054 0.977914 1.013049 1.029346 1.030727 1.048901 1.053692 1.067975 1.088165 1.090156 1.107966 1.113102 1.133120 1.152182 1.158067 1.173434 1.196918 1.246913 1.254959 1.270791 1.285741 1.312215 1.366957 1.429053 1.476324 1.762552 1.932448 22.284366 22.444088 22.484383 22.563005 22.583459 22.616276 22.625530 22.632658 22.635666 22.663054 22.726089 22.740285 22.792479 41.553919 52.987620 37.167956 29.116077 15.958218 15.962656 15.955871 15.956647 15.953780 15.954668 15.955588 15.954823 15.954894 15.954442 15.955639 15.955805 15.956209 3.588832 2.701881 1.495302 1.526152 1.587344 1.641644 1.598067 1.358860 1.356419 1.618440 1.767712 1.421598 1.523243 2.234021 1.436534 1.386713 1.383611 1.364074 1.161816 1.324569 1.543855 1.420842 1.547756 0.951782 1.260994 1.306411 1.308586 1.394502 1.657787 1.140168 1.768573 1.942044 1.074836 1.321860 1.564070 1.728332 1.622309 2.235459 1.449554 1.129354 1.576750 1.674229 1.351929 1.757767 2.417622 2.410124 1.219033 1.157368 1.216279 1.152200 1.276220 1.261224 1.228366 1.528900 1.077282 1.218472 1.121946 1.187583 0.963882 1.279428 1.017351 1.175182 1.028469 1.209452 1.575246 1.239484 1.420657 1.303046 1.019206 1.337317 1.450547 1.492827 1.534850 1.463303 1.203485 1.253277 1.360772 1.141347 1.274412 1.322826 1.273587 1.509006 1.487942 1.530276 1.974715 1.663404 1.107938 1.857808 1.941263 2.182437 2.139653 2.120245 2.200733 1.490367 1.967864 1.892126 2.419355 1.896061 1.973547 1.785784 2.059917 1.859073 2.018321 2.251149 1.893772 1.569887 1.929469 2.048816 2.512879 2.267132 2.310400 3.426535 1.999072 2.376157 2.249866 2.526375 2.403398 2.328236 2.817103 2.943516 2.813927 3.141622 2.842867 2.986334 3.109598 3.152571 3.054244 3.040812 3.070337 2.917903 2.891998 2.947777 2.839565 2.809856 2.727284 2.781213 2.668670 2.824764 2.730073 2.610135 2.708023 2.921456 2.764968 2.748678 2.667018 2.994734 2.641679 2.713618 2.868760 2.869412 2.881186 3.010361 5.335702 6.405476 57.406917 57.400524 57.415553 57.412350 57.407996 57.401442 57.374504 57.393421 57.398382 57.386369 57.398552 57.396884 57.380540 105.842949 135.436007 6.762718612942D+02 PT1849.600S 2018-03-29T02:03:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.153826 -0.293564 0.353326 -0.717627 -0.717788 -0.753046 0.340323 0.403407 -0.504514 0.458410 -0.385000 -0.373773 -0.401153 -0.398819 -0.820816 0.241145 0.217096 0.234464 0.230751 0.236997 0.204648 0.241484 0.230412 0.238603 0.254422 0.238249 0.244012 0.233601 0.233908 0.235198 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13100 0.86132 1.02457 0.92125 1.41226 1.16093 1.33786 0.50215 0.38478 0.48634 1.13235 0.85934 0.94539 0.90739 0.97405 1.31584 1.13720 0.15512 0.47116 0.39404 1.17465 0.81390 0.75744 0.45606 0.73993 0.91002 0.79640 0.01985 0.01107 0.01955 1.17424 0.81430 0.72690 0.69019 0.92305 0.86283 0.93154 0.19859 0.12577 0.23135 1.17424 0.81426 0.72714 0.69389 0.89084 0.90994 0.91485 0.16759 0.20149 0.19689 1.17422 0.81428 0.72549 0.70084 0.92474 0.92022 0.87681 0.20539 0.20977 0.16132 1.17455 0.81390 0.78330 0.28281 0.85788 0.72818 0.84957 0.01626 0.04246 0.14811 1.17438 0.81401 0.75724 0.40743 0.89362 0.90407 0.79971 -0.10642 -0.26799 0.13411 1.17427 0.81409 0.74264 0.52640 0.90053 0.90733 0.84552 0.05265 0.20602 0.27860 1.17443 0.81407 0.75828 0.38856 0.89727 0.89386 0.77702 -0.12275 -0.16665 0.14960 1.17439 0.81403 0.75201 0.55083 0.92287 0.90087 0.78583 0.09023 0.16272 0.24463 1.17438 0.81400 0.75094 0.57118 0.93048 0.90564 0.77610 0.10286 0.14631 0.22352 1.17439 0.81405 0.74962 0.55946 0.92391 0.90026 0.78965 0.13084 0.13491 0.22739 1.17440 0.81404 0.75147 0.54822 0.91877 0.90653 0.78536 0.06235 0.17084 0.24556 1.17420 0.81433 0.72369 0.72852 0.87433 0.93128 0.92392 0.15317 0.24983 0.23461 0.50858 0.25998 0.50843 0.28630 0.50894 0.24512 0.50965 0.26309 0.50856 0.25581 0.50851 0.28706 0.50891 0.24776 0.50780 0.27004 0.50876 0.25988 0.50952 0.25571 0.51676 0.26264 0.51413 0.22410 0.51672 0.25663 0.51643 0.25758 0.50697 0.25887 0.51021 0.26639 0.51002 0.26536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.222456 -0.291882 0.301133 -0.678742 -0.691118 -0.713078 0.302982 0.489844 -0.448038 0.436298 -0.398414 -0.395412 -0.404476 -0.377544 -0.807862 0.231438 0.205265 0.245936 0.227260 0.235636 0.204424 0.243327 0.222164 0.231356 0.234768 0.220598 0.261768 0.226652 0.225988 0.234165 0.223397 0.224623 0.00000 -5.51930151e-01 4.86709459e-01 -5.05089213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4029 1.2371 -1.2838 2.2686 -69.7390 -86.7203 -92.5205 -1.2361 3.3054 2.7651 13.2543 -3.7270 -9.5272 -1.2361 3.3054 2.7651 -5.0890 1.5976 19.9029 10.6398 0.4213 -12.8875 -6.7560 -1.5114 11.9997 9.0577 -5512.4883 -574.9864 -357.7832 -28.7274 -48.2628 -54.0172 -41.7945 -88.2818 -63.3207 -1076.8713 -1070.9336 -155.9893 -2.0799 -28.2030 -11.0065 0 -679.7687232 4.841E-9 1.908E-5 9.854219,-2.7709423,-7.0832767,-0.9189757,2.4575057,2.055772 C01 [X(C13H17F1O1)] -0.5519302 0.4867095 -0.5050892 @ -0.000004854 -0.000031193 -0.000001746 -0.000072399 0.000053946 0.000040639 0.000016067 -0.000043642 -0.000003025 -0.000000191 0.000017420 -0.000001658 0.000021497 -0.000016113 -0.000013024 -0.000005619 -0.000010329 0.000005541 0.000064570 0.000046893 -0.000049426 -0.000008300 0.000045072 0.000018131 -0.000025229 -0.000035768 -0.000014542 -0.000002273 0.000019045 0.000005171 0.000011672 -0.000015003 -0.000003745 0.000037336 -0.000012989 0.000002573 0.000018313 -0.000013239 0.000017000 -0.000008594 0.000000750 -0.000032777 -0.000019769 0.000001089 0.000007842 -0.000009772 -0.000004002 -0.000000865 -0.000001212 -0.000007913 -0.000006089 -0.000006022 -0.000000128 0.000006435 -0.000000573 0.000007044 -0.000001334 -0.000002264 -0.000001973 0.000007860 0.000005811 0.000002854 0.000009162 -0.000003125 0.000004298 -0.000002948 0.000002389 -0.000001603 -0.000008812 -0.000002921 -0.000000824 -0.000002086 -0.000008567 -0.000004651 0.000017175 -0.000002862 0.000001254 -0.000000073 0.000005662 0.000005199 0.000005828 -0.000007970 0.000003722 -0.000003417 0.000005690 -0.000001122 0.000001599 -0.000006450 -0.000019001 -0.000009818 0.000000642 0.000011202 -0.000009324 0.000009318 -0.000000295 0.000019752 191.13690319999995 AuxInfo=1/0/N:15,4,5,6,13,14,11,12,9,10,8,7,3,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32FOCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;;s7s8;;s8;s8;s10s11;s10s12;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000285372 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.13690319999995 0 1 AuxInfo=1/0/N:15,4,5,6,13,14,11,12,9,10,8,7,3,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32FOCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;;s7s8;;s8;s8;s10s11;s10s12;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27917.inp" -scrdir="/scratch/" chk=000285372-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285372 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000239 0.000052 0.110006 0.030486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323958e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.0339781007 184 428 184 56 56 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.13690319999995 AuxInfo=1/0/N:15,4,5,6,13,14,11,12,9,10,8,7,3,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32FOCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;;s7s8;;s8;s8;s10s11;s10s12;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339228 0.000000 3.019891 1.548871 0.000000 3.073025 2.498557 1.539976 0.000000 4.425542 2.396216 1.535879 2.547066 0.000000 3.315551 2.516659 1.537710 2.563464 2.554162 0.000000 1.438098 1.360029 2.525266 3.245824 3.663520 2.889064 0.000000 3.044054 3.813236 4.984964 5.742735 6.021220 4.863029 2.565249 0.000000 2.433699 2.420060 3.650064 4.573618 4.577102 3.713422 1.360687 1.469442 0.000000 5.410564 6.667837 7.782926 8.385198 8.892485 7.485155 5.365598 2.884719 4.352069 0.000000 4.454239 4.885094 6.079653 7.007866 6.932379 5.863695 3.789025 1.426070 2.478522 2.461341 0.000000 2.955459 4.512738 5.555693 5.981839 6.799456 5.416406 3.161081 1.426591 2.566800 2.471729 2.438102 0.000000 5.442758 6.203853 7.377003 8.206806 8.305510 7.085829 5.021563 2.472618 3.788598 1.418755 1.408369 2.819509 0.000000 4.304013 5.912918 6.950944 7.351600 8.193273 6.719905 4.563876 2.463846 3.841084 1.419707 2.802908 1.409058 2.427499 0.000000 6.816123 8.178997 9.273252 9.827520 10.404686 8.921900 6.866920 4.403107 5.870261 1.518606 3.856966 3.863424 2.560135 2.560060 0.000000 3.404087 2.673859 2.181843 1.103512 2.787266 3.511718 3.547372 6.058121 4.874624 8.705894 7.318757 6.298173 8.524292 7.667208 10.151441 0.000000 4.066479 3.465960 2.178673 1.105947 2.799693 2.871286 4.258850 6.722032 5.549259 9.340779 7.964940 6.949453 9.164722 8.299457 10.768696 1.791972 0.000000 2.451475 2.813006 2.194597 1.101620 3.509340 2.784433 3.087133 5.363988 4.410449 7.807026 6.714285 5.361429 7.797804 6.671134 9.191683 1.789053 1.794187 0.000000 4.825791 2.646565 2.186515 3.507976 1.103350 2.769128 3.794037 5.852766 4.405824 8.704495 6.568064 6.818568 7.964034 8.168902 10.210810 3.793609 3.815357 4.356091 0.000000 4.673572 2.580097 2.179127 2.785600 1.103347 3.505139 3.939276 6.328431 4.881172 9.203306 7.249401 7.089176 8.623814 8.487844 10.719622 2.570276 3.142096 3.795153 1.789257 0.000000 5.187640 3.392537 2.178127 2.808137 1.104827 2.860873 4.591952 6.964558 5.550478 9.806004 7.894119 7.678172 9.252013 9.067602 11.306529 3.154890 2.606962 3.820461 1.794883 1.792713 0.000000 2.736083 2.815291 2.197833 2.805114 3.518052 1.104061 2.687618 4.380567 3.482215 6.804099 5.479070 4.697679 6.578134 5.943545 8.190060 3.792069 3.224107 2.572743 3.783650 4.351468 3.871597 0.000000 4.235418 3.477151 2.169375 2.835514 2.825168 1.104789 3.964831 5.930209 4.815078 8.476378 6.911968 6.418108 8.105709 7.689232 9.881087 3.854952 2.700034 3.147079 3.134901 3.846407 2.687053 1.786327 0.000000 3.820266 2.743158 2.191702 3.521998 2.788657 1.103973 3.036378 4.633968 3.481161 7.242872 5.409454 5.422714 6.664038 6.672680 8.677558 4.350013 3.877872 3.796505 2.546711 3.776109 3.206526 1.793499 1.790141 0.000000 3.382970 2.596844 3.806614 4.982862 4.391061 3.885480 2.060736 2.189937 1.096435 4.900598 2.636206 3.509809 4.043718 4.653479 6.390003 5.252426 5.898910 5.038150 3.974880 4.692726 5.394515 3.927728 4.953585 3.389613 0.000000 4.972393 4.888560 6.077649 7.184289 6.709686 5.881870 4.022764 2.181791 2.665365 3.449056 1.097589 3.435276 2.169826 3.900437 4.728926 7.479636 8.110243 7.052485 6.190305 7.024328 7.680014 5.689232 6.913267 5.263613 2.349665 0.000000 2.231249 4.213508 5.116833 5.288933 6.473685 5.069081 2.909419 2.184222 2.817794 3.453836 3.434227 1.092605 3.912011 2.169037 4.728449 5.594605 6.237833 4.550866 6.666025 6.737919 7.290184 4.273490 6.013734 5.296266 3.891703 4.346954 0.000000 6.481124 7.052410 8.232779 9.156276 9.054732 7.908682 5.947099 3.459485 4.648743 2.178345 2.170336 3.916577 1.097122 3.426157 2.766703 9.470427 10.103374 8.803986 8.611830 9.375062 10.005785 7.467717 8.913631 7.379606 4.704878 2.488740 5.009099 0.000000 4.713645 6.595568 7.546306 7.755244 8.875175 7.320410 5.251407 3.451009 4.728879 2.175968 3.900310 2.166648 3.424153 1.097438 2.760595 8.060895 8.669965 6.960843 8.952902 9.155778 9.704559 6.451848 8.232578 7.397843 5.625956 4.997840 2.484276 4.336839 0.000000 7.233672 8.641541 9.608267 10.183314 10.775261 9.086528 7.317969 4.899652 6.340120 2.178545 4.357844 4.351732 3.099319 3.083417 1.107906 10.610944 11.061109 9.515269 10.562697 11.188661 11.616902 8.306433 9.979106 8.818761 6.855253 5.190662 5.171257 3.217332 3.183935 0.000000 7.563270 8.717904 9.894814 10.540450 10.925121 9.591510 7.459075 4.924917 6.354471 2.181151 4.113942 4.623808 2.724612 3.436030 1.104466 10.817741 11.509043 9.977281 10.651238 11.199907 11.867075 8.940960 10.580402 9.259720 6.727070 4.809502 5.565364 2.518726 3.759831 1.781099 0.000000 7.001904 8.566303 9.667343 10.066189 10.863693 9.403087 7.238548 4.920879 6.376833 2.180733 4.608830 4.120876 3.428843 2.731793 1.104532 10.332381 11.018080 9.358441 10.766656 11.121081 11.764682 8.616425 10.358175 9.272516 7.010363 5.554947 4.812670 3.754401 2.527045 1.780755 1.787560 0.000000 C13H17FO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.13690319999995 AuxInfo=1/0/N:15,4,5,6,13,14,11,12,9,10,8,7,3,1,2/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32FOCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s2;;s7s8;;s8;s8;s10s11;s10s12;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8527149 0.2248540 0.2120671 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= 7750 NPrTT= 39147 LenC2= 6833 LenP2D= 22326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -679.416051221222 -679.489731603510 -0.073680382288 -679.716751754906 -0.227020151396 -679.738729551810 -0.021977796904 -679.766589337410 -0.027859785600 -679.768418230053 -0.001828892644 -679.768525489551 -0.000107259498 -679.768546062911 -0.000020573360 -679.768549339596 -0.000003276685 -679.768681706791 -0.000132367195 -679.768681786048 -0.000000079257 -679.768681917462 -0.000000131415 -679.768681980387 -0.000000062924 -679.768681990185 -0.000000009799 -679.768681990800 -0.000000000614 -679.768681990814 -0.000000000014 -679.768681990824 -0.000000000010 -679.768681991 17 6.762720333491e+02 -3.490510549220e+03 1.182435855779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023874. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 5.87D+02 2.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.66D+02 2.21D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 5.08D-01 6.07D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.74D-04 1.59D-03. 54 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.73D-08 1.20D-05. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 9.74D-13 7.76D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 3.76D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.228 -2.492 136.495 7.344 1.428 88.752 434.714 -18.817 269.927 23.574 4.567 139.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1422.200S 2018-03-29T02:09:29.000+02:00 -24.26887 -18.79433 -10.02141 -9.97923 -9.91351 -9.90838 -9.90625 -9.89813 -9.89645 -9.89613 -9.89497 -9.89350 -9.89296 -9.88935 -9.88791 -1.09603 -0.96642 -0.77388 -0.74830 -0.71597 -0.67028 -0.66541 -0.63519 -0.62949 -0.61152 -0.55332 -0.54231 -0.51593 -0.50151 -0.45986 -0.45068 -0.42773 -0.41741 -0.40652 -0.40171 -0.38394 -0.38046 -0.37356 -0.36714 -0.36416 -0.35653 -0.35399 -0.34641 -0.33390 -0.32900 -0.32474 -0.32164 -0.31504 -0.31311 -0.30113 -0.29264 -0.28276 -0.26046 -0.24147 -0.21780 -0.17879 -0.05366 -0.02940 0.02045 0.04473 0.04743 0.08197 0.10099 0.10596 0.10813 0.11156 0.11658 0.12017 0.13839 0.14254 0.14732 0.15681 0.15915 0.16262 0.16455 0.16634 0.17159 0.17618 0.18187 0.18667 0.19380 0.19602 0.20471 0.21096 0.22627 0.23231 0.25055 0.25303 0.26227 0.27060 0.27240 0.27498 0.28389 0.29554 0.30192 0.31078 0.32329 0.33534 0.34127 0.34615 0.35368 0.36440 0.36617 0.36745 0.37304 0.38453 0.38888 0.39772 0.40117 0.40665 0.40749 0.43477 0.43832 0.44252 0.44586 0.45118 0.47021 0.48694 0.49143 0.49570 0.50949 0.52374 0.56170 0.56795 0.59592 0.60722 0.63996 0.67185 0.69039 0.73124 0.75425 0.76036 0.77449 0.83012 0.86512 0.88980 0.89832 0.90387 0.93554 0.94411 0.95897 0.96949 0.97405 0.97791 1.01304 1.02936 1.03074 1.04891 1.05370 1.06798 1.08818 1.09016 1.10797 1.11311 1.13312 1.15218 1.15806 1.17344 1.19693 1.24691 1.25495 1.27078 1.28573 1.31222 1.36700 1.42904 1.47633 1.76256 1.93245 22.28437 22.44409 22.48439 22.56301 22.58347 22.61628 22.62553 22.63266 22.63567 22.66306 22.72609 22.74029 22.79248 41.55392 52.98762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.222467 -0.291892 0.301169 -0.678822 -0.691052 -0.713082 0.302989 0.489936 -0.447852 0.436285 -0.398440 -0.395665 -0.404427 -0.377525 -0.807902 0.231445 0.205275 0.245945 0.227248 0.235629 0.204405 0.243325 0.222164 0.231348 0.234711 0.220631 0.261801 0.226625 0.225995 0.234174 0.223397 0.224629 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 F O C C C C C C C C C C C C C -0.222467 -0.291892 0.301169 0.003842 -0.023770 -0.016244 0.302989 0.489936 -0.213141 0.436285 -0.177808 -0.133865 -0.177801 -0.151530 -0.125702 0.00000 -5.56273026e-01 -2.94495854e-01 6.32949105e-01 2.61227937e+02 -2.49176530e+00 1.36494685e+02 7.34440702e+00 1.42756419e+00 8.87523839e+01 -12.5513 -0.0010 -0.0006 -0.0001 4.3456 8.4998 15.1209 28.7467 39.3354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7277 27.7187 39.3013 56.5023 66.8114 112.0455 160.1135 175.6129 208.4893 226.1407 238.9788 252.5470 267.3658 287.0785 330.4416 357.2398 369.5557 395.7955 408.2775 418.4126 442.2928 520.6606 524.5060 552.3490 631.7753 660.3012 676.4080 724.9890 758.7434 782.4426 804.7137 817.5090 846.7708 870.3217 882.1750 913.4322 922.7557 953.0593 956.6035 975.0103 985.1222 1011.3483 1027.7460 1029.1179 1046.1402 1096.9491 1130.1866 1179.5221 1197.7378 1226.4064 1247.9075 1258.4173 1272.9672 1304.5851 1323.9183 1372.9822 1379.9401 1382.1201 1395.8211 1404.8844 1415.0798 1445.8129 1461.8106 1465.8768 1470.8221 1471.7272 1472.4497 1476.3750 1494.4724 1509.6986 1570.3444 1623.2638 1683.0814 2971.3382 2989.1568 2991.0404 2996.2989 3051.9580 3081.9228 3085.2526 3088.0608 3093.2950 3097.6766 3102.4664 3109.1565 3114.3469 3119.5108 3134.1457 3138.1197 3182.0578 1.0330 3.1671 3.7385 4.3918 4.8476 4.2793 3.4273 1.1190 4.0207 1.4731 1.1578 1.6478 4.7277 2.8890 2.9986 2.9250 3.1928 2.5937 2.8588 2.7688 3.1508 2.8743 4.7800 4.7572 6.8593 6.7127 6.1915 2.8217 5.9781 3.9179 4.3622 1.3502 1.2923 2.0740 2.2591 1.5838 1.5647 1.2058 1.3708 1.3734 1.4125 2.9370 1.4243 1.4244 1.5575 4.0741 1.3874 2.1088 1.1339 2.5024 2.5204 2.9936 3.0699 1.9368 1.3882 3.7617 1.2382 1.2378 1.2269 1.2080 3.0954 1.0474 1.0499 1.0502 1.0967 1.0669 1.0574 1.0588 1.0551 2.6796 5.7273 6.2882 8.9774 1.0387 1.0357 1.0359 1.0365 1.0946 1.0997 1.0986 1.0992 1.1010 1.0990 1.1003 1.0868 1.1002 1.0902 1.0958 1.0890 1.0934 0.0000 0.0014 0.0034 0.0083 0.0127 0.0317 0.0518 0.0203 0.1030 0.0444 0.0390 0.0619 0.1991 0.1403 0.1929 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