Gaussian 09 GINC-KIMIK2020 CBGUSER 000247600 EM64L-G09RevD.01 25-Jan-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 144.1284 0 1 AuxInfo=1/0/N:12,9,11,10,4,8,7,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:24CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s7;s8s10;s9;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21794.inp" -scrdir="/scratch/" chk=000247600.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 2 4 5 13 3 7 6 8 9 14 15 6 16 17 10 18 11 19 12 20 11 21 22 23 24 1.5202 1.5347 1.528 1.1173 1.4287 1.3834 1.4739 1.3872 1.5 1.1107 1.1116 1.3487 1.0749 1.0755 1.4078 1.0864 1.4064 1.0865 1.3315 1.0918 1.3954 1.0885 1.0887 1.0801 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 3 2 2 6 1 1 1 9 9 14 1 1 6 3 3 5 2 2 10 3 3 11 4 4 12 7 7 11 8 8 10 9 9 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 13 5 13 13 3 7 7 6 8 8 9 14 15 14 15 15 6 16 16 5 17 17 10 18 18 11 19 19 12 20 20 11 21 21 10 22 22 23 24 24 112.7535 102.1098 109.562 112.3593 110.2619 109.4977 108.7637 130.445 120.7841 108.2433 120.6814 131.0753 112.2132 109.4077 109.5354 111.2991 108.9711 105.1641 111.4649 120.1704 128.3635 109.4047 122.4699 128.1252 118.2861 121.3941 120.3197 118.2625 121.1692 120.5683 123.5118 114.985 121.4966 121.0005 119.2223 119.7772 120.9851 119.2586 119.7563 123.21 123.9527 112.8372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 2 2 2 5 5 5 13 13 13 2 2 4 4 13 13 1 1 7 7 1 1 3 3 2 2 8 8 2 2 6 6 1 1 14 14 15 15 1 1 16 16 2 2 18 18 3 3 19 19 4 4 20 20 7 7 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 3 7 3 7 3 7 9 14 15 9 14 15 9 14 15 6 16 6 16 6 16 6 8 6 8 10 18 10 18 5 17 5 17 11 19 11 19 12 20 12 20 12 20 3 17 3 17 11 21 11 21 10 22 10 22 23 24 23 24 8 22 8 22 -121.9186 59.0764 -1.1286 179.8664 114.8807 -64.1243 -175.1191 60.8347 -53.9548 70.1408 -53.9053 -168.6949 -52.3087 -176.3549 68.8556 1.0977 -178.5562 122.1611 -57.4929 -114.9583 65.3877 0.8218 -179.1909 179.9403 -0.0723 179.0801 -0.8927 0.1768 -179.7959 -0.111 179.7346 179.9034 -0.251 -0.0622 179.937 179.9219 -0.0789 -139.7896 41.1357 -16.8029 164.1224 98.7224 -80.3524 -0.6545 179.5111 178.964 -0.8704 -0.1512 179.8839 179.8218 -0.1431 0.0883 -179.939 -179.9109 0.0618 -178.7799 1.2526 0.2365 -179.731 0.0186 -179.9539 179.9834 0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4419 LenP2D= 15603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00313 0.00932 0.01236 0.01544 0.01670 0.01714 0.02038 0.02071 0.02082 0.02095 0.02134 0.02180 0.02198 0.02498 0.02983 0.03041 0.04076 0.04499 0.05227 0.05652 0.07354 0.09342 0.11402 0.13029 0.13748 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16304 0.20292 0.21981 0.22005 0.22233 0.22680 0.23947 0.24606 0.28396 0.28914 0.29913 0.31880 0.32436 0.32467 0.32734 0.33945 0.34681 0.34975 0.35005 0.35227 0.35285 0.36015 0.36193 0.36595 0.37047 0.37324 0.41647 0.42977 0.45060 0.46934 0.48119 0.52706 0.59725 RFO step: Lambda=-1.67538358D-07. 1 2 0.00054200 0.00000021 0.00000061 0.00000059 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 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 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 2.88530 2.95694 2.88390 2.10328 2.70205 2.65387 2.78845 2.67001 2.86108 2.08868 2.09729 2.59171 2.06500 2.06626 2.68323 2.07261 2.67620 2.07113 2.56371 2.08332 2.67772 2.07091 2.07129 2.07104 2.07337 1.98866 1.78699 1.91466 1.98666 1.87470 1.91067 1.90387 2.27486 2.10445 1.88698 2.10482 2.29139 1.96732 1.90543 1.88004 1.93029 1.90778 1.86979 1.93568 2.13830 2.20914 1.91124 2.17088 2.20105 2.07466 2.11404 2.09448 2.07045 2.11016 2.10258 2.18711 2.01894 2.07713 2.10485 2.09114 2.08719 2.10713 2.09130 2.08475 2.12415 2.11985 2.03918 -2.16017 0.98348 -0.00694 3.13672 2.02078 -1.11876 -3.05956 1.07121 -0.95349 1.18308 -0.96933 -2.99404 -0.93508 -3.08749 1.17100 0.00590 -3.12395 2.16048 -0.96938 -2.02469 1.12864 0.00570 -3.13636 -3.13771 0.00341 3.13821 -0.00138 -0.00112 -3.14071 -0.00188 3.13488 3.14025 -0.00618 -0.00274 3.13716 3.13826 -0.00502 -2.14034 1.00481 -0.00182 -3.13985 2.05272 -1.08531 -0.00276 -3.13941 3.12651 -0.01015 -0.00175 3.14051 3.13787 -0.00306 -0.00012 -3.14098 -3.14003 0.00230 -3.13007 0.00958 0.00786 -3.13568 0.00240 -3.13993 -3.13986 0.00100 -0.00003 -0.00001 0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00005 0.00002 0.00004 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00007 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00008 0.00008 0.00001 0.00012 0.00000 0.00009 -0.00006 0.00005 0.00004 0.00005 -0.00005 -0.00003 -0.00002 0.00003 -0.00001 0.00008 -0.00001 -0.00003 -0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00013 0.00000 -0.00002 -0.00002 0.00018 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00006 -0.00013 0.00009 0.00005 0.00016 -0.00025 0.00004 -0.00011 0.00006 -0.00002 -0.00008 0.00010 -0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00006 -0.00012 0.00018 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00014 0.00015 -0.00029 -0.00031 0.00014 -0.00041 0.00004 -0.00044 0.00001 0.00038 0.00036 0.00068 0.00049 0.00047 0.00078 0.00040 0.00038 0.00069 -0.00018 0.00011 -0.00035 -0.00006 -0.00015 0.00014 0.00082 0.00041 0.00042 0.00001 -0.00053 -0.00027 -0.00004 0.00023 -0.00095 -0.00031 -0.00047 0.00016 -0.00004 0.00026 -0.00056 -0.00027 -0.00030 -0.00008 -0.00038 -0.00016 -0.00056 -0.00034 0.00069 0.00004 0.00039 -0.00026 0.00009 0.00011 -0.00017 -0.00015 0.00009 0.00012 -0.00020 -0.00017 0.00028 -0.00011 0.00005 -0.00034 -0.00013 -0.00015 -0.00014 -0.00017 -0.00007 0.00003 0.00017 -0.00009 -0.00016 -0.00005 -0.00006 0.00003 0.00009 -0.00011 -0.00008 -0.00001 0.00010 0.00008 0.00012 0.00005 0.00004 0.00004 0.00004 0.00011 -0.00006 0.00001 0.00004 0.00006 0.00018 -0.00001 -0.00005 0.00041 -0.00039 -0.00007 0.00014 0.00007 0.00002 -0.00009 0.00001 0.00010 -0.00011 -0.00013 0.00017 0.00003 -0.00016 -0.00036 0.00048 -0.00007 -0.00035 0.00042 0.00003 -0.00028 0.00025 0.00008 0.00014 -0.00022 -0.00001 0.00025 -0.00024 0.00012 0.00017 -0.00029 -0.00003 -0.00016 0.00019 -0.00005 -0.00016 0.00021 0.00007 -0.00011 0.00004 0.00006 0.00034 -0.00045 -0.00017 -0.00014 0.00014 -0.00089 -0.00071 -0.00139 -0.00054 -0.00036 -0.00104 -0.00042 -0.00024 -0.00092 0.00020 0.00007 -0.00006 -0.00018 -0.00030 -0.00043 0.00054 0.00020 0.00029 -0.00004 -0.00033 -0.00001 -0.00002 0.00030 -0.00041 -0.00044 -0.00003 -0.00006 0.00003 0.00021 -0.00039 -0.00021 0.00071 0.00079 0.00072 0.00080 0.00099 0.00107 0.00012 0.00015 0.00024 0.00027 0.00009 0.00014 -0.00022 -0.00017 0.00004 -0.00001 -0.00014 -0.00018 0.00017 0.00016 0.00009 0.00008 -0.00010 -0.00006 -0.00015 -0.00011 -0.00001 -0.00005 0.00025 -0.00007 -0.00005 -0.00005 0.00003 -0.00003 0.00014 -0.00007 -0.00003 -0.00007 0.00007 0.00007 0.00015 0.00003 0.00012 0.00003 0.00001 0.00005 -0.00008 0.00002 0.00003 0.00007 0.00014 -0.00014 -0.00005 0.00039 -0.00041 0.00011 0.00012 0.00003 0.00003 -0.00006 0.00002 0.00007 -0.00009 -0.00006 0.00004 0.00012 -0.00011 -0.00020 0.00023 -0.00003 -0.00046 0.00048 0.00002 -0.00036 0.00035 0.00005 0.00013 -0.00018 -0.00001 0.00021 -0.00020 0.00006 0.00005 -0.00011 -0.00002 -0.00016 0.00018 -0.00003 -0.00015 0.00018 0.00021 0.00004 -0.00025 -0.00025 0.00048 -0.00086 -0.00013 -0.00058 0.00015 -0.00050 -0.00035 -0.00071 -0.00004 0.00011 -0.00026 -0.00002 0.00013 -0.00023 0.00002 0.00018 -0.00041 -0.00024 -0.00045 -0.00029 0.00136 0.00061 0.00071 -0.00003 -0.00086 -0.00028 -0.00006 0.00052 -0.00136 -0.00076 -0.00051 0.00010 0.00000 0.00047 -0.00095 -0.00048 0.00041 0.00071 0.00034 0.00064 0.00044 0.00074 0.00081 0.00019 0.00063 0.00001 0.00019 0.00025 -0.00038 -0.00032 0.00013 0.00011 -0.00033 -0.00035 0.00044 0.00005 0.00014 -0.00026 -0.00023 -0.00021 -0.00029 -0.00027 2.88529 2.95688 2.88415 2.10321 2.70201 2.65382 2.78848 2.66997 2.86122 2.08861 2.09726 2.59164 2.06507 2.06633 2.68337 2.07265 2.67632 2.07116 2.56372 2.08338 2.67764 2.07093 2.07131 2.07111 2.07351 1.98852 1.78694 1.91505 1.98625 1.87481 1.91079 1.90390 2.27489 2.10439 1.88700 2.10489 2.29130 1.96726 1.90547 1.88016 1.93018 1.90758 1.87003 1.93565 2.13785 2.20962 1.91126 2.17052 2.20140 2.07471 2.11417 2.09430 2.07044 2.11037 2.10238 2.18717 2.01899 2.07702 2.10483 2.09098 2.08737 2.10711 2.09115 2.08493 2.12436 2.11989 2.03893 -2.16042 0.98396 -0.00780 3.13659 2.02019 -1.11861 -3.06007 1.07086 -0.95421 1.18303 -0.96923 -2.99429 -0.93509 -3.08735 1.17076 0.00592 -3.12377 2.16007 -0.96962 -2.02514 1.12835 0.00706 -3.13575 -3.13700 0.00338 3.13735 -0.00166 -0.00118 -3.14019 -0.00325 3.13412 3.13974 -0.00608 -0.00275 3.13763 3.13731 -0.00551 -2.13993 1.00551 -0.00148 -3.13922 2.05316 -1.08458 -0.00195 -3.13923 3.12714 -0.01014 -0.00156 3.14076 3.13748 -0.00338 0.00001 -3.14086 -3.14037 0.00194 -3.12963 0.00963 0.00799 -3.13594 0.00217 -3.14014 -3.14015 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000020 0.002814 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.509822e-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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 2 4 5 13 3 7 6 8 9 14 15 6 16 17 10 18 11 19 12 20 11 21 22 23 24 1.5268 1.5647 1.5261 1.113 1.4299 1.4044 1.4756 1.4129 1.514 1.1053 1.1098 1.3715 1.0928 1.0934 1.4199 1.0968 1.4162 1.096 1.3567 1.1024 1.417 1.0959 1.0961 1.0959 1.0972 -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 = 0.0001 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 2 2 2 4 4 5 1 1 3 2 2 6 1 1 1 9 9 14 1 1 6 3 3 5 2 2 10 3 3 11 4 4 12 7 7 11 8 8 10 9 9 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 13 5 13 13 3 7 7 6 8 8 9 14 15 14 15 15 6 16 16 5 17 17 10 18 18 11 19 19 12 20 20 11 21 21 10 22 22 23 24 24 113.9416 102.387 109.7021 113.8274 107.4124 109.4732 109.0835 130.3401 120.5763 108.1157 120.5972 131.2871 112.7192 109.173 107.7183 110.5973 109.3077 107.1313 110.9062 122.5157 126.5743 109.506 124.3824 126.111 118.8692 121.1256 120.0051 118.6278 120.9032 120.4689 125.3121 115.677 119.0107 120.5992 119.8134 119.5874 120.7299 119.8229 119.4471 121.7051 121.4583 116.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 2 2 2 5 5 5 13 13 13 2 2 4 4 13 13 1 1 7 7 1 1 3 3 2 2 8 8 2 2 6 6 1 1 14 14 15 15 1 1 16 16 2 2 18 18 3 3 19 19 4 4 20 20 7 7 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 3 7 3 7 3 7 9 14 15 9 14 15 9 14 15 6 16 6 16 6 16 6 8 6 8 10 18 10 18 5 17 5 17 11 19 11 19 12 20 12 20 12 20 3 17 3 17 11 21 11 21 10 22 10 22 23 24 23 24 8 22 8 -123.7689 56.3491 -0.3974 179.7206 115.7819 -64.1002 -175.3001 61.3758 -54.6312 67.7853 -55.5388 -171.5458 -53.5759 -176.8999 67.0931 0.3382 -178.9893 123.7863 -55.5412 -116.0062 64.6663 0.3267 -179.7001 -179.7777 0.1955 179.8063 -0.0789 -0.0642 -179.9494 -0.1079 179.6153 179.9229 -0.354 -0.1572 179.746 179.8088 -0.2879 -122.6327 57.5712 -0.1042 -179.9003 117.6124 -62.1838 -0.158 -179.8752 179.1359 -0.5813 -0.1001 179.9379 179.7865 -0.1756 -0.007 -179.9646 -179.9106 0.1317 -179.3398 0.5489 0.4501 -179.6612 0.1372 -179.9049 -179.9006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:12,9,11,10,4,8,7,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:24CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s7;s8s10;s9;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520244 0.000000 2.397819 1.428678 0.000000 1.534693 2.543848 3.532641 0.000000 1.528031 2.370797 2.304864 2.544473 0.000000 2.379524 2.352032 1.473938 3.503485 1.348700 0.000000 2.636930 1.383362 2.444963 3.263039 3.739524 3.667352 0.000000 3.717926 2.447044 1.387208 4.757459 3.660740 2.604559 2.844534 0.000000 2.519085 3.874019 4.758636 1.499980 3.129031 4.369135 4.654869 6.075240 0.000000 3.868478 2.396117 2.781720 4.557661 4.689611 4.233533 1.407811 2.438377 5.996791 0.000000 4.281808 2.782153 2.397857 5.162469 4.658798 3.827743 2.439835 1.406350 6.590562 1.395435 0.000000 3.685923 4.967384 5.713601 2.495612 4.001973 5.187176 5.754725 7.001888 1.331472 7.039217 7.573127 0.000000 1.117299 2.167245 3.110881 2.188901 2.173224 3.087698 3.007196 4.357535 2.727781 4.280098 4.816229 4.028762 0.000000 2.172934 2.800024 3.495090 1.110664 2.743273 3.445543 3.535250 4.607472 2.166518 4.632032 5.073279 2.658122 3.104000 0.000000 2.175256 2.748884 3.993855 1.111567 3.490880 4.308637 2.968430 5.053865 2.137659 4.286949 5.156042 3.071310 2.581322 1.764950 0.000000 2.267440 3.396092 3.356164 2.914429 1.074915 2.184946 4.736264 4.683586 2.970166 5.749422 5.727938 3.640659 2.667763 3.135522 3.969116 0.000000 3.429127 3.371930 2.243083 4.478566 2.183326 1.075542 4.625135 2.966046 5.227766 4.999483 4.337620 5.911783 4.081598 4.304512 5.336194 2.679898 0.000000 2.944518 2.158653 3.439189 3.228898 4.309062 4.509385 1.086415 3.930887 4.498835 2.169436 3.421862 5.608980 3.096053 3.677091 2.599808 5.197280 5.527047 0.000000 4.555987 3.439902 2.159839 5.615203 4.183353 2.923624 3.930993 1.086478 6.860701 3.422338 2.170807 7.710913 5.205445 5.374339 6.019947 5.107321 2.881119 5.017318 0.000000 2.708957 4.149563 5.080505 2.196689 3.351730 4.662458 4.909592 6.422932 1.091807 6.292864 6.928930 2.117507 2.458874 3.100226 2.670149 3.106533 5.525277 4.684982 7.221164 0.000000 4.779669 3.381358 3.870160 5.321154 5.724880 5.320350 2.159394 3.420543 6.745426 1.088495 2.154238 7.778580 5.098073 5.417871 4.861503 6.771431 6.083325 2.487694 4.315845 7.023981 0.000000 5.368993 3.870747 3.384004 6.224992 5.680344 4.743813 3.422062 2.158617 7.666054 2.154158 1.088668 8.623011 5.886188 6.079184 6.180685 6.739338 5.103224 4.314670 2.491026 8.016522 2.476331 0.000000 4.565507 5.933104 6.663093 3.494224 4.780036 6.023705 6.737011 7.984025 2.124783 8.051731 8.592543 1.080079 4.743708 3.733768 4.019100 4.236972 6.685722 6.543871 8.667521 2.493606 8.785742 9.652409 0.000000 4.094684 5.175203 5.816842 2.785654 4.325354 5.338400 5.923643 7.011936 2.132123 7.102933 7.573330 1.080130 4.666274 2.505085 3.320303 4.057392 5.999562 5.842241 7.674554 3.100544 7.828332 8.575511 1.799672 0.000000 2.2147170 0.5712155 0.4804008 -9.89809 -9.89768 -9.89729 -9.89683 -9.89645 -9.89632 -9.88616 -0.80285 -0.74972 -0.72122 -0.68632 -0.64951 -0.64357 -0.58328 -0.54562 -0.51407 -0.50981 -0.49620 -0.45575 -0.41779 -0.41140 -0.40527 -0.40068 -0.38597 -0.36967 -0.36229 -0.33934 -0.33388 -0.31513 -0.30824 -0.30153 -0.29694 -0.27975 -0.26284 -0.22731 -0.21858 -0.19317 -0.05192 -0.03140 -0.01910 0.01614 0.09859 0.10172 0.11228 0.11363 0.12503 0.12575 0.13503 0.14010 0.14319 0.15190 0.16479 0.16675 0.17555 0.18949 0.20173 0.20762 0.21589 0.22092 0.24407 0.25043 0.26615 0.27801 0.28218 0.28351 0.30287 0.31143 0.31936 0.32554 0.34179 0.34655 0.35468 0.35877 0.37036 0.37554 0.38112 0.38524 0.39606 0.40256 0.40813 0.42021 0.43042 0.43595 0.43996 0.44177 0.46605 0.47382 0.47969 0.49551 0.50167 0.54351 0.55339 0.56572 0.58771 0.60515 0.63317 0.64397 0.65274 0.66802 0.69295 0.71811 0.73853 0.75884 0.80130 0.83443 0.87812 0.91485 0.92742 0.94179 0.97442 0.98355 0.99243 1.02225 1.04392 1.08699 1.12270 1.14236 1.16705 1.17516 1.20637 1.23218 1.26714 1.29667 1.33003 1.40010 1.46719 1.47955 22.30130 22.42929 22.48738 22.55261 22.59935 22.60326 22.68190 22.68949 22.71010 22.72138 22.76097 22.81421 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 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 -9.91168 -9.90322 -9.90217 -9.90154 -9.90050 -9.89809 -9.89768 -9.89729 -9.89683 -9.89645 -9.89632 -9.88616 -0.80285 -0.74972 -0.72122 -0.68632 -0.64951 -0.64357 -0.58328 -0.54562 -0.51407 -0.50981 -0.49620 -0.45575 -0.41779 -0.41140 -0.40527 -0.40068 -0.38597 -0.36967 -0.36229 -0.33934 -0.33388 -0.31513 -0.30824 -0.30153 -0.29694 -0.27975 -0.26284 -0.22731 -0.21858 -0.19317 -0.05192 -0.03140 -0.01910 0.01614 0.09859 0.10172 0.11228 0.11363 0.12503 0.12575 0.13503 0.14010 0.14319 0.15190 0.16479 0.16675 0.17555 0.18949 0.20173 0.20762 0.21589 0.22092 0.24407 0.25043 0.26615 0.27801 0.28218 0.28351 0.30287 0.31143 0.31936 0.32554 0.34179 0.34655 0.35468 0.35877 0.37036 0.37554 0.38112 0.38524 0.39606 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.17429 0.81402 0.72558 0.61189 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0.52190 0.21878 0.52097 0.23151 0.52005 0.23079 0.51941 0.26095 0.51980 0.25275 0.51975 0.25268 0.52063 0.26038 0.52029 0.25255 -0.4125 -0.1814 -0.1591 0.4778 -66.4199 -66.8215 -72.5986 -0.1468 2.6774 1.5226 2.1934 1.7918 -3.9853 -0.1468 2.6774 1.5226 25.9318 5.7972 -1.6588 20.3593 5.2956 6.3272 -8.5633 -1.1546 -0.5881 1.5576 -2282.6518 -576.6000 -171.4891 -41.4547 35.8005 -22.3839 20.7145 -6.6916 12.7813 -519.6252 -434.9378 -148.3036 7.5159 11.0422 3.3399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,9,11,10,4,8,7,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:24CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s7;s8s10;s9;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526833 0.000000 2.409001 1.429865 0.000000 1.564743 2.592038 3.596213 0.000000 1.526095 2.379046 2.325885 2.589743 0.000000 2.388227 2.352433 1.475582 3.569280 1.371473 0.000000 2.660729 1.404365 2.461644 3.305276 3.767544 3.687272 0.000000 3.752852 2.469301 1.412907 4.840979 3.708936 2.631533 2.863425 0.000000 2.563317 3.930646 4.825631 1.514017 3.174230 4.436966 4.715144 6.165338 0.000000 3.907736 2.431846 2.817291 4.619579 4.738637 4.270912 1.419902 2.462574 6.073920 0.000000 4.326961 2.819255 2.432952 5.245863 4.713814 3.863379 2.464203 1.416185 6.684427 1.416989 0.000000 3.668345 4.997770 5.696699 2.550944 3.883855 5.102026 5.853614 7.024247 1.356657 7.148036 7.650715 0.000000 1.113008 2.171596 3.125771 2.174748 2.168002 3.101132 3.027613 4.397168 2.734952 4.318820 4.864826 3.988306 0.000000 2.192273 2.851369 3.577605 1.105280 2.804043 3.534171 3.573792 4.711043 2.165941 4.697875 5.169503 2.688016 3.089196 0.000000 2.176511 2.778148 4.038683 1.109839 3.511649 4.352220 2.993239 5.120825 2.152941 4.333536 5.226253 3.240466 2.523743 1.782149 0.000000 2.305620 3.432118 3.387098 2.990609 1.092751 2.204781 4.794174 4.737893 3.045985 5.821278 5.796447 3.485705 2.701030 3.217134 4.025817 0.000000 3.447791 3.399030 2.279289 4.550749 2.200926 1.093419 4.675008 3.029529 5.290630 5.072878 4.409673 5.785039 4.105017 4.404211 5.395158 2.667033 0.000000 2.968194 2.183473 3.462854 3.249852 4.335530 4.534703 1.096780 3.960146 4.544665 2.185545 3.455553 5.743316 3.112237 3.686797 2.599259 5.258628 5.579607 0.000000 4.595754 3.467486 2.188182 5.708574 4.236703 2.954242 3.959415 1.095995 6.958698 3.456233 2.186519 7.713222 5.251631 5.492605 6.098374 5.158525 2.946785 5.056120 0.000000 2.876065 4.286834 5.273846 2.225778 3.589393 4.908452 4.991531 6.625213 1.102447 6.398569 7.092966 2.122875 2.593864 3.127394 2.583858 3.411429 5.783088 4.702449 7.451624 0.000000 4.827440 3.426322 3.913111 5.383777 5.780724 5.365163 2.182733 3.449923 6.825746 1.095878 2.177670 7.922033 5.145543 5.480244 4.911541 6.852161 6.164354 2.513223 4.354284 7.104432 0.000000 5.421833 3.915225 3.429463 6.315434 5.745830 4.790851 3.451492 2.179656 7.767393 2.176314 1.096078 8.711375 5.943082 6.184428 6.258720 6.816035 5.189131 4.352192 2.517044 8.185146 2.496934 0.000000 4.557772 5.967190 6.659960 3.547261 4.688100 5.962857 6.830935 8.018687 2.145791 8.158676 8.675594 1.095950 4.700225 3.780790 4.158392 4.110301 6.581734 6.665344 8.685589 2.467502 8.924090 9.746640 0.000000 3.991057 5.134618 5.679646 2.820368 4.048776 5.082619 5.999855 6.921947 2.144284 7.182251 7.580468 1.097181 4.562930 2.499964 3.553273 3.715527 5.675159 5.994095 7.540640 3.111425 7.968508 8.595254 1.868316 0.000000 2.2085408 0.5595160 0.4703049 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4415 LenP2D= 15546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.579940510679 -463.662915771370 -0.082975260691 -463.783733966527 -0.120818195157 -463.782958003918 0.000775962608 -463.784745615152 -0.001787611234 -463.784943777978 -0.000198162826 -463.784951503986 -0.000007726008 -463.784953374287 -0.000001870301 -463.784899610026 0.000053764262 -463.784899814556 -0.000000204531 -463.784899793624 0.000000020932 -463.784899849873 -0.000000056249 -463.784899852886 -0.000000003013 -463.784899852986 -0.000000000100 -463.784899853006 -0.000000000020 -463.784899853004 0.000000000002 -463.784899853 16 4.617988021531e+02 -2.325654112262e+03 7.752936128539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62270771e-01 -7.13517365e-02 -6.26088842e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009257309 0.004362889 -0.002595222 -0.007020348 0.013894082 -0.003623232 -0.015975242 0.000273810 -0.004223769 0.001389876 -0.008786383 0.007018658 -0.011499428 -0.013437881 -0.007740599 0.017078151 -0.003677978 0.003916286 0.000013509 -0.006821930 -0.000386343 0.010513159 0.003381808 0.003326033 0.015160161 -0.002732381 -0.005168149 0.002557301 -0.012959278 -0.000602731 0.010615653 0.005859018 0.003228252 -0.021909886 0.004072940 0.008545383 -0.001626427 -0.000496917 0.003616366 -0.001441657 0.000144144 -0.002953522 0.001148161 0.000231705 -0.002572318 -0.009908766 0.008972256 -0.001286129 0.000139238 0.012818669 0.002120924 -0.002838336 -0.006017349 -0.001600571 0.003335339 0.005372945 0.001401148 -0.003991417 -0.000379649 -0.005753040 0.003295376 -0.004100027 0.000359929 0.005005072 -0.000804096 0.001146226 -0.010434424 0.000788002 -0.007581091 0.007137625 0.000041600 0.011407514 0.021909886 0.007199670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.790969290900 -463.791085655080 -0.000116364180 -463.791085622332 0.000000032748 -463.791041183250 0.000044439082 -463.791040372000 0.000000811250 -463.791041561106 -0.000001189106 -463.791041587831 -0.000000026725 -463.791041604484 -0.000000016653 -463.791041604819 -0.000000000335 -463.791041604874 -0.000000000055 -463.791041604876 -0.000000000002 -463.791041605 11 4.612447923405e+02 -2.312921421891e+03 7.692553200633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -9.915887 -9.908469 -9.906837 -9.906254 -9.905159 -9.902778 -9.902105 -9.902019 -9.901622 -9.901446 -9.900312 -9.893786 -0.797830 -0.743486 -0.716075 -0.681326 -0.646755 -0.639622 -0.583827 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1.291819 1.330500 1.375414 1.462554 1.477325 22.295186 22.427924 22.484412 22.549675 22.589374 22.603732 22.671337 22.675432 22.691595 22.711571 22.749043 22.796399 15.957241 15.957194 15.953458 15.957486 15.952914 15.954861 15.954741 15.956196 15.956160 15.955549 15.956096 15.956980 1.444776 1.462727 1.496193 1.588714 1.595965 1.622996 1.506416 1.468142 1.487451 1.261983 1.182023 1.068916 1.230320 1.053095 1.297839 1.094881 1.212496 1.335277 1.207598 1.154906 1.360079 1.187889 1.250470 1.198580 1.378263 1.420533 1.069982 1.129001 1.176283 1.209726 1.391041 1.372968 1.340890 1.436878 1.118879 1.160874 1.124010 1.413628 1.146047 1.190132 1.152128 1.159996 1.116948 1.214650 1.245772 1.253609 1.306604 1.401744 1.264870 1.177553 1.197641 1.073989 1.072142 1.143779 1.329686 1.167333 1.288693 1.301084 1.395467 1.362445 1.457567 1.522291 1.772985 1.823872 1.698689 1.539812 1.852499 1.657608 1.599304 1.843097 1.566742 1.483946 1.604104 1.935608 2.029736 1.776458 1.735015 2.130297 1.973516 2.009003 1.894116 1.694841 1.562100 2.102686 2.242918 2.021174 2.116540 2.009157 1.949928 2.814829 2.667168 2.648752 2.319094 1.916996 2.264736 2.831304 2.560673 2.762334 2.888671 2.982748 2.854456 2.910900 2.939632 3.061920 2.900111 3.058044 2.864598 2.798354 2.654236 2.612062 2.539188 2.692630 2.612632 2.800535 2.859711 2.690961 2.805318 2.825949 2.891751 2.961249 57.410290 57.396557 57.401104 57.407100 57.404007 57.414093 57.390764 57.407237 57.393220 57.393557 57.388026 57.383939 4.612447923405D+02 PT806.400S 2018-01-25T22:39:29.000+01:00 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.278671 0.299871 0.301794 -0.482219 -0.244737 -0.437008 -0.447945 -0.431258 -0.024214 -0.245513 -0.234587 -0.609262 0.235691 0.238955 0.220727 0.261561 0.259319 0.247520 0.249158 0.219645 0.227456 0.227566 0.218987 0.227164 0.00000 -9.90278 -9.90211 -9.90202 -9.90162 -9.90145 -9.90031 -9.89379 -0.79783 -0.74349 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22.48441 22.54967 22.58937 22.60373 22.67134 22.67543 22.69160 22.71157 22.74904 22.79640 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 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 -9.91589 -9.90847 -9.90684 -9.90625 -9.90516 -9.90278 -9.90211 -9.90202 -9.90162 -9.90145 -9.90031 -9.89379 -0.79783 -0.74349 -0.71608 -0.68133 -0.64675 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.17431 0.81402 0.72576 0.62017 0.86674 0.86911 0.89914 0.01834 0.09257 0.18328 1.17439 0.81379 0.75319 0.44057 0.88860 0.92374 0.77353 -0.08837 -0.13883 0.16190 1.17439 0.81384 0.75734 0.45460 0.91940 0.89933 0.78013 -0.11799 -0.16226 0.18549 1.17430 0.81419 0.72735 0.66345 0.85714 0.90037 0.90541 0.07741 0.18330 0.17760 1.17447 0.81410 0.75779 0.51880 0.93460 0.88133 0.75571 0.13559 0.06811 0.21623 1.17443 0.81404 0.75482 0.53803 0.89975 0.92932 0.77331 0.11313 0.17535 0.24724 1.17436 0.81405 0.74974 0.55168 0.91064 0.93287 0.77790 0.09879 0.17279 0.24864 1.17437 0.81405 0.75016 0.54951 0.90928 0.92947 0.77705 0.07752 0.18698 0.24654 1.17451 0.81414 0.76244 0.44612 0.89403 0.75694 0.91323 -0.01505 0.21473 0.06772 1.17442 0.81417 0.75459 0.51962 0.90528 0.92530 0.77080 0.03950 0.10563 0.23336 1.17442 0.81418 0.75535 0.52424 0.92640 0.90532 0.76918 0.15322 -0.03047 0.23847 1.17446 0.81429 0.75498 0.58828 0.92552 0.76791 0.91401 0.18327 0.27059 0.19478 0.50601 0.25858 0.51126 0.25259 0.51076 0.27708 0.51301 0.23456 0.51420 0.23592 0.51649 0.24534 0.51570 0.24150 0.51530 0.27261 0.51621 0.26015 0.51623 0.26007 0.51306 0.27171 0.51244 0.26607 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.263437 0.297489 0.295725 -0.480519 -0.256732 -0.419409 -0.431467 -0.414931 -0.028807 -0.242675 -0.230314 -0.588089 0.235414 0.236149 0.212165 0.252425 0.249888 0.238170 0.242801 0.212098 0.223644 0.223702 0.215224 0.221488 0.00000 -1.77297266e-01 -8.18183123e-02 -8.34822431e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4506 -0.2080 -0.2122 0.5398 -66.1901 -66.6065 -73.3091 -0.5427 3.1132 2.5222 2.5118 2.0954 -4.6072 -0.5427 3.1132 2.5222 26.5442 5.9982 -2.9227 19.3180 6.4923 3.1815 -7.7481 -0.5129 -1.4553 -1.2166 -2331.8061 -584.3198 -167.8875 -47.8810 53.7270 -15.9433 13.4202 -5.9787 3.5747 -528.0413 -452.5496 -149.0423 18.2411 12.5537 3.6483 0 -463.7910416 8.817E-9 4.775E-5 1.8674352,1.5578788,-3.425314,-0.4035006,2.3145988,1.8751757 C01 [X(C12H12)] -0.1772973 -0.0818183 -0.0834822 @ 0.000051622 -0.000089572 -0.000132831 -0.000031469 0.000023923 0.000101863 0.000015774 -0.000044774 -0.000114655 0.000107025 -0.000018896 0.000092843 0.000059953 0.000116831 0.000035919 -0.000076035 -0.000046422 0.000069952 -0.000074378 0.000037154 0.000034966 -0.000048426 0.000072809 -0.000041019 0.000036481 0.000021663 0.000017010 0.000079369 0.000024343 0.000010212 -0.000001661 -0.000068445 0.000008601 -0.000019119 0.000003093 -0.000068529 -0.000030454 -0.000000581 0.000024917 -0.000026688 0.000013429 -0.000028953 -0.000028648 0.000004693 -0.000032020 -0.000046811 -0.000032545 -0.000030541 0.000039908 0.000018989 0.000020800 0.000020628 -0.000023398 -0.000013900 0.000026853 -0.000004990 0.000016743 -0.000031198 -0.000010027 -0.000022598 -0.000015643 -0.000015710 -0.000013589 0.000007628 0.000026165 0.000011677 -0.000024269 -0.000014032 0.000004568 0.000009558 0.000006299 0.000048565 144.1284 AuxInfo=1/0/N:12,9,11,10,4,8,7,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:24CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s7;s8s10;s9;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000247600 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,9,11,10,4,8,7,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:24CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s7;s8s10;s9;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22273.inp" -scrdir="/scratch/" chk=000247600-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 000247600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000134 0.000048 0.002723 0.000644 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.679425e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.6302746818 144 336 144 42 42 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 24 24 24 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 0 144.1284 AuxInfo=1/0/N:12,9,11,10,4,8,7,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:24CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s7;s8s10;s9;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526832 0.000000 2.409001 1.429865 0.000000 1.564743 2.592038 3.596213 0.000000 1.526095 2.379046 2.325885 2.589743 0.000000 2.388227 2.352433 1.475582 3.569280 1.371472 0.000000 2.660729 1.404365 2.461644 3.305275 3.767544 3.687272 0.000000 3.752851 2.469301 1.412907 4.840979 3.708936 2.631533 2.863425 0.000000 2.563317 3.930646 4.825631 1.514017 3.174230 4.436966 4.715144 6.165338 0.000000 3.907735 2.431846 2.817291 4.619579 4.738637 4.270912 1.419902 2.462574 6.073920 0.000000 4.326960 2.819255 2.432952 5.245863 4.713813 3.863378 2.464203 1.416185 6.684427 1.416989 0.000000 3.668345 4.997770 5.696699 2.550944 3.883856 5.102027 5.853614 7.024247 1.356657 7.148036 7.650715 0.000000 1.113008 2.171595 3.125771 2.174747 2.168002 3.101131 3.027613 4.397167 2.734953 4.318819 4.864826 3.988306 0.000000 2.192273 2.851369 3.577605 1.105281 2.804043 3.534171 3.573791 4.711042 2.165941 4.697876 5.169503 2.688017 3.089196 0.000000 2.176511 2.778149 4.038684 1.109840 3.511649 4.352221 2.993239 5.120825 2.152941 4.333537 5.226253 3.240466 2.523743 1.782150 0.000000 2.305621 3.432118 3.387098 2.990609 1.092751 2.204780 4.794174 4.737892 3.045986 5.821278 5.796446 3.485706 2.701031 3.217134 4.025818 0.000000 3.447791 3.399031 2.279289 4.550750 2.200926 1.093419 4.675008 3.029529 5.290630 5.072879 4.409673 5.785039 4.105017 4.404212 5.395159 2.667032 0.000000 2.968194 2.183473 3.462854 3.249852 4.335531 4.534703 1.096780 3.960146 4.544665 2.185545 3.455553 5.743317 3.112236 3.686798 2.599260 5.258628 5.579608 0.000000 4.595754 3.467487 2.188182 5.708574 4.236703 2.954242 3.959416 1.095996 6.958699 3.456234 2.186519 7.713223 5.251631 5.492605 6.098375 5.158525 2.946785 5.056121 0.000000 2.876066 4.286833 5.273846 2.225778 3.589394 4.908452 4.991531 6.625213 1.102447 6.398569 7.092966 2.122875 2.593864 3.127394 2.583858 3.411430 5.783089 4.702450 7.451624 0.000000 4.827440 3.426322 3.913110 5.383777 5.780724 5.365162 2.182733 3.449923 6.825746 1.095878 2.177670 7.922033 5.145543 5.480244 4.911542 6.852161 6.164354 2.513223 4.354284 7.104433 0.000000 5.421833 3.915225 3.429463 6.315434 5.745830 4.790850 3.451492 2.179656 7.767393 2.176315 1.096078 8.711375 5.943082 6.184427 6.258720 6.816034 5.189131 4.352192 2.517044 8.185147 2.496934 0.000000 4.557772 5.967189 6.659960 3.547261 4.688101 5.962857 6.830935 8.018687 2.145791 8.158676 8.675594 1.095949 4.700225 3.780790 4.158391 4.110302 6.581734 6.665344 8.685589 2.467501 8.924090 9.746640 0.000000 3.991057 5.134618 5.679646 2.820369 4.048776 5.082619 5.999855 6.921947 2.144284 7.182251 7.580468 1.097182 4.562930 2.499963 3.553274 3.715527 5.675158 5.994096 7.540640 3.111425 7.968508 8.595254 1.868316 0.000000 C12H12 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 0 144.1284 AuxInfo=1/0/N:12,9,11,10,4,8,7,5,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,12.3/rA:24CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s7;s8s10;s9;s1;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2085408 0.5595160 0.4703049 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= 4656 NPrTT= 23724 LenC2= 4415 LenP2D= 15546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.603355602034 -463.679222994376 -0.075867392342 -463.790021294680 -0.110798300304 -463.789222008214 0.000799286466 -463.790890126230 -0.001668118017 -463.791077010419 -0.000186884189 -463.791084559172 -0.000007548753 -463.791086359349 -0.000001800177 -463.791040549029 0.000045810320 -463.791040785681 -0.000000236652 -463.791040758643 0.000000027038 -463.791040821756 -0.000000063113 -463.791040826048 -0.000000004292 -463.791040826221 -0.000000000174 -463.791040826250 -0.000000000029 -463.791040826273 -0.000000000023 -463.791040826 16 4.612447987342e+02 -2.312921441346e+03 7.692553271041e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.71D-15 1.33D-09 XBig12= 3.86D+02 1.15D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.71D-15 1.33D-09 XBig12= 8.82D+01 1.56D+00. 72 vectors produced by pass 2 Test12= 5.71D-15 1.33D-09 XBig12= 4.02D-01 6.87D-02. 72 vectors produced by pass 3 Test12= 5.71D-15 1.33D-09 XBig12= 1.27D-04 9.94D-04. 41 vectors produced by pass 4 Test12= 5.71D-15 1.33D-09 XBig12= 1.89D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 5.71D-15 1.33D-09 XBig12= 1.58D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 5.71D-15 1.33D-09 XBig12= 7.75D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.127 -12.382 120.501 7.958 7.325 73.254 331.831 -29.050 241.844 26.525 24.407 129.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT886.200S 2018-01-25T22:43:23.000+01:00 -9.91589 -9.90847 -9.90684 -9.90625 -9.90516 -9.90278 -9.90210 -9.90202 -9.90162 -9.90145 -9.90031 -9.89379 -0.79783 -0.74349 -0.71608 -0.68133 -0.64675 -0.63962 -0.58383 -0.54387 -0.51193 -0.50514 -0.49266 -0.45257 -0.41530 -0.41283 -0.40441 -0.39661 -0.37985 -0.36701 -0.35921 -0.33823 -0.33262 -0.31560 -0.31059 -0.29997 -0.29823 -0.28285 -0.26019 -0.22788 -0.21683 -0.19148 -0.05657 -0.03507 -0.02315 0.01229 0.09729 0.10134 0.10800 0.11105 0.12149 0.12461 0.13122 0.13554 0.13884 0.14743 0.15997 0.16331 0.16994 0.18083 0.19935 0.20367 0.20778 0.21777 0.23771 0.24426 0.26465 0.27279 0.28008 0.28466 0.30175 0.30940 0.31621 0.32547 0.34076 0.34237 0.34858 0.35664 0.36227 0.36844 0.37386 0.37673 0.39312 0.39445 0.40737 0.41536 0.42192 0.42986 0.43583 0.43804 0.46407 0.47206 0.48130 0.49760 0.50882 0.52876 0.54508 0.55817 0.57901 0.58750 0.62055 0.62437 0.63359 0.64886 0.68570 0.71741 0.73361 0.74371 0.78431 0.82688 0.87436 0.91394 0.92676 0.93809 0.96839 0.98018 0.98662 1.02173 1.03438 1.05471 1.12009 1.14176 1.15869 1.16828 1.19452 1.22319 1.25941 1.29182 1.33050 1.37542 1.46255 1.47732 22.29519 22.42792 22.48441 22.54967 22.58937 22.60373 22.67134 22.67543 22.69160 22.71157 22.74904 22.79640 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.263443 0.297472 0.295735 -0.480515 -0.256734 -0.419410 -0.431469 -0.414924 -0.028796 -0.242676 -0.230315 -0.588098 0.235417 0.236146 0.212166 0.252428 0.249888 0.238174 0.242799 0.212096 0.223645 0.223702 0.215225 0.221488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C -0.028026 0.297472 0.295735 -0.032203 -0.004307 -0.169522 -0.193295 -0.172126 0.183300 -0.019031 -0.006613 -0.151384 0.00000 -1.77622801e-01 -8.17983429e-02 -8.27900298e-02 1.81126544e+02 -1.23819791e+01 1.20501405e+02 7.95814616e+00 7.32529203e+00 7.32540956e+01 -10.2107 -0.0010 -0.0006 0.0001 4.9098 8.3950 58.1919 65.2724 103.6589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.1214 65.2614 103.6375 141.7233 229.0030 261.9966 278.8061 400.5265 405.2237 438.5497 517.6403 538.4515 567.6295 610.0948 636.1280 720.1507 732.2954 749.8429 790.7320 828.5162 851.4263 874.7549 890.9740 919.5052 940.3953 945.3751 951.8746 982.8589 989.6265 1006.0775 1017.8591 1057.2608 1064.5734 1084.9576 1116.5105 1162.7018 1170.2998 1186.7751 1208.5520 1231.9492 1259.4785 1286.0594 1288.4400 1302.4585 1334.8758 1403.3700 1425.2479 1446.4694 1457.9338 1458.9895 1555.6497 1598.4143 1618.6880 1658.5257 2946.2962 2968.9398 3047.5853 3072.6909 3092.3495 3117.1531 3126.0701 3140.3311 3159.3858 3160.8612 3193.4389 3195.6910 3.6619 3.0133 2.4794 3.2484 3.3315 3.2853 3.0236 2.9423 2.3122 3.0289 2.4582 5.7332 3.1366 4.1176 1.7559 4.4508 2.1739 1.2806 1.7622 2.6507 4.6666 1.4394 2.4860 1.6064 1.3412 1.3370 1.3816 1.3221 1.7506 1.3354 2.1465 2.4648 1.5670 1.5452 1.3300 1.3261 1.2140 1.8718 1.5990 1.9638 1.4115 1.4040 1.2840 1.4724 2.1192 4.3649 1.1757 2.4647 3.3405 1.1063 5.7477 6.7042 7.3123 4.7348 1.0807 1.0634 1.0954 1.0810 1.0737 1.0863 1.0885 1.0943 1.0990 1.0892 1.1053 1.1146 0.0073 0.0076 0.0157 0.0384 0.1029 0.1329 0.1385 0.2781 0.2237 0.3432 0.3881 0.9794 0.5954 0.9030 0.4186 1.3600 0.6868 0.4242 0.6492 1.0720 1.9932 0.6489 1.1627 0.8002 0.6988 0.7040 0.7375 0.7525 1.0101 0.7964 1.3103 1.6233 1.0463 1.0717 0.9769 1.0562 0.9796 1.5533 1.3761 1.7560 1.3192 1.3682 1.2559 1.4717 2.2248 5.0649 1.4070 3.0383 4.1835 1.3875 8.1953 10.0919 11.2883 7.6735 5.5274 5.5227 5.9940 6.0131 6.0494 6.2187 6.2674 6.3581 6.4635 6.4118 6.6414 6.7066 0.0269 0.0343 0.4542 0.0273 4.4015 0.3403 1.8909 1.8036 1.1618 10.1071 3.9655 2.9924 2.1823 6.2836 18.1581 4.6337 29.8999 22.7183 83.3090 0.3824 2.3434 1.5815 7.1358 6.9082 1.0232 75.1507 8.9631 0.1675 14.3258 18.0628 5.9043 3.0154 5.1240 7.7608 2.3810 0.9382 0.2543 3.9972 1.4901 0.9592 3.8464 0.6782 2.5329 0.5670 3.3657 2.6132 4.5561 5.9134 18.2891 11.8479 0.6415 0.5267 1.4732 16.9911 13.1378 21.9308 5.7815 37.2557 7.5104 5.5023 4.4477 33.3227 34.2923 6.8970 14.6305 30.5140 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.15 -0.01 0.02 0.10 0.05 0.01 -0.01 -0.04 0.06 0.12 0.03 0.05 0.13 0.07 0.03 0.03 -0.04 0.00 0.10 0.08 0.00 -0.14 -0.01 -0.07 -0.06 0.00 -0.02 -0.03 0.06 -0.02 -0.15 -0.15 -0.10 -0.22 -0.01 0.06 0.15 -0.17 0.14 0.12 0.03 0.06 0.23 0.03 0.07 0.18 0.10 0.04 -0.02 -0.08 0.00 0.19 0.13 0.00 -0.24 0.14 -0.15 -0.07 -0.03 -0.03 -0.03 0.08 -0.03 -0.26 -0.11 -0.20 -0.36 -0.31 -0.02 -0.21 0.01 0.07 -0.04 0.00 0.04 -0.02 0.04 0.02 -0.04 0.00 0.08 -0.05 0.05 0.08 -0.06 0.07 0.05 -0.07 -0.05 0.01 0.03 0.03 -0.02 -0.01 -0.01 0.09 -0.01 -0.06 -0.04 0.07 -0.02 -0.05 0.05 -0.07 -0.29 0.13 0.02 0.08 -0.04 0.02 0.03 -0.04 -0.01 0.08 -0.09 0.07 0.11 -0.07 0.10 0.05 -0.09 -0.08 0.02 0.05 0.06 -0.04 -0.02 0.03 0.38 -0.09 -0.10 -0.06 0.12 -0.03 -0.09 0.08 -0.08 -0.31 0.17 -0.11 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