Gaussian 09 GINC-KIMIK2073 CBGUSER 000263244 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,10,8,7,6,5,4,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s7s9;s1s3;s4;s6;s7;s12;s14s16;s13;s15s18;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3682.inp" -scrdir="/scratch/" chk=000263244.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 000263244 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 16 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 12 31 3 4 5 6 12 7 13 8 9 10 14 11 15 10 20 11 21 22 23 16 18 24 17 25 19 26 17 27 28 19 29 30 1.3746 0.9911 1.4511 1.4551 1.4064 1.4211 1.4344 1.4188 1.4252 1.4389 1.4403 1.441 1.4254 1.4413 1.4244 1.3607 1.0905 1.36 1.0895 1.0888 1.0886 1.3869 1.3788 1.0911 1.377 1.0878 1.3773 1.0885 1.4121 1.0845 1.0899 1.4169 1.088 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 4 2 2 6 2 2 7 2 2 8 3 3 10 4 4 11 5 5 10 5 5 11 6 6 8 7 7 9 1 1 3 4 4 18 6 6 17 7 7 19 12 12 17 14 14 16 13 13 19 15 15 18 1 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 4 5 5 6 12 12 7 13 13 8 9 9 10 14 14 11 15 15 10 20 20 11 21 21 8 22 22 9 23 23 3 16 16 18 24 24 17 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 111.979 124.7069 117.7256 117.553 119.1478 125.4893 115.1939 119.1926 122.9549 117.6809 120.3249 120.4685 119.203 119.4897 120.9647 119.4632 119.8378 120.0336 120.0401 120.6841 118.1876 121.1015 120.6983 118.0965 121.1926 120.21 118.3225 121.4134 120.0488 118.433 121.471 116.5018 120.1181 123.3369 121.2268 119.1647 119.5942 120.6512 118.7324 120.6108 120.4326 118.8792 120.6827 119.0079 121.2437 119.7393 120.0483 120.9146 119.0199 120.3588 120.513 119.1261 119.8087 120.8781 119.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 31 31 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 6 6 2 2 13 13 2 2 7 7 2 2 9 9 2 2 8 8 3 3 14 14 3 3 10 10 4 4 15 15 4 4 11 11 5 5 20 20 5 5 21 21 1 1 3 3 4 4 24 24 6 6 25 25 7 7 26 26 12 12 27 27 13 13 29 29 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 3 16 6 12 6 12 7 13 7 13 8 9 8 9 10 14 10 14 1 16 1 16 11 15 11 15 18 24 18 24 10 20 10 20 11 21 11 21 8 22 8 22 17 25 17 25 9 23 9 23 19 26 19 26 6 22 6 22 7 23 7 23 17 27 17 27 19 29 19 29 16 28 16 28 18 30 18 30 14 28 14 28 15 30 15 30 -173.129 4.5571 160.673 -24.2905 -17.9086 157.128 164.9813 -19.8931 -16.4349 158.6907 14.6967 -165.9995 -163.9881 15.3158 8.9661 -174.3513 -166.5688 10.1138 -6.6675 175.7282 168.5423 -9.062 6.7003 -176.7198 -168.6816 7.8984 178.5437 -2.8374 -6.2614 172.3575 -2.2902 175.8477 178.3972 -3.4649 -4.2304 174.491 175.0812 -6.1975 3.6636 -178.9715 -173.0693 4.2956 -5.0353 175.8211 171.6481 -7.4955 4.6733 -177.7899 -171.9065 5.6303 -4.259 176.5944 172.314 -6.8327 -7.1413 175.5768 174.7756 -2.5063 -6.0535 176.4862 175.2651 -2.1952 -174.9463 3.9525 2.575 -178.5261 0.8467 -179.6867 -177.7663 1.7003 -2.0187 179.5055 177.1087 -1.367 -1.3239 179.8418 177.8073 -1.0271 3.2391 -178.2564 -175.6767 2.8279 3.0517 -178.0955 -176.4223 2.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8824 LenP2D= 29740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.86D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01381 0.01611 0.01632 0.01697 0.01719 0.01740 0.01763 0.01810 0.01897 0.01953 0.01975 0.01993 0.02003 0.02010 0.02037 0.02057 0.02064 0.02083 0.02099 0.02118 0.02131 0.02147 0.02174 0.02228 0.02246 0.02258 0.02297 0.04854 0.14577 0.15906 0.15955 0.15969 0.15975 0.15984 0.15987 0.15992 0.15997 0.15998 0.16038 0.16166 0.21884 0.22008 0.22317 0.22446 0.22538 0.22985 0.23743 0.23974 0.24240 0.24502 0.24588 0.24680 0.29070 0.34303 0.34712 0.34774 0.34830 0.34890 0.34956 0.34979 0.34999 0.35026 0.35055 0.35267 0.35835 0.36365 0.36803 0.37393 0.38371 0.39051 0.39469 0.39526 0.39589 0.40570 0.41587 0.42021 0.42724 0.43752 0.46552 0.47472 0.48408 0.48800 0.48955 0.49353 0.50186 0.51410 0.54265 RFO step: Lambda=-2.26999361D-06. 1 2 3 0.00175350 0.00000144 0.00000000 0.00000096 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65922 1.87093 2.76996 2.76669 2.71558 2.74427 2.72641 2.73781 2.70702 2.72419 2.72477 2.72504 2.70257 2.72232 2.70452 2.60989 2.07152 2.61237 2.07169 2.07080 2.07141 2.65879 2.64422 2.06155 2.63984 2.07010 2.64096 2.07240 2.68172 2.07559 2.06870 2.69460 2.07059 2.07028 1.92259 2.18912 2.04806 2.04466 2.07606 2.19134 2.01063 2.08314 2.15146 2.04367 2.10290 2.10357 2.07625 2.08522 2.11579 2.07981 2.09217 2.09449 2.09424 2.10933 2.06489 2.10795 2.11323 2.06187 2.10808 2.10140 2.06688 2.11265 2.09403 2.07486 2.11168 2.06494 2.08723 2.12828 2.12354 2.08204 2.07700 2.10475 2.07147 2.10643 2.11138 2.06858 2.10253 2.10620 2.08449 2.09178 2.08106 2.11013 2.09070 2.10453 2.08843 2.09016 2.08135 2.10389 2.09722 -3.00645 0.05731 2.77086 -0.48529 -0.31337 2.71368 2.93094 -0.32019 -0.26792 2.76413 0.23206 -2.94238 -2.85700 0.25175 0.17039 -3.04588 -2.86825 0.19867 -0.16743 3.05392 2.86340 -0.19844 0.09940 -3.11475 -2.93934 0.12969 -3.12801 -0.02390 -0.09365 3.01045 0.00070 3.09425 -3.10856 -0.01501 -0.06145 3.07472 3.04779 -0.09922 0.06645 3.13654 -3.00202 0.06807 -0.07483 3.10154 2.99232 -0.11450 0.09722 -3.12129 -2.97182 0.09286 -0.07220 3.10941 2.99674 -0.10484 -0.15435 3.06064 3.03647 -0.03172 -0.11809 3.10207 3.02907 -0.03396 -2.98763 0.11310 0.07321 -3.10924 -0.00248 3.12638 -3.10670 0.02217 -0.06212 3.13430 3.04399 -0.04277 -0.02677 -3.12748 3.07403 -0.02667 0.06394 -3.13186 -3.03662 0.05076 0.06485 -3.11748 -3.06401 0.03686 0.00012 0.00000 0.00001 -0.00012 0.00003 0.00005 0.00000 0.00007 -0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00014 0.00003 0.00019 0.00002 0.00004 0.00004 0.00006 0.00008 0.00012 0.00009 0.00003 0.00013 0.00002 0.00012 -0.00002 0.00005 0.00008 0.00002 0.00003 -0.00001 -0.00029 0.00012 0.00017 0.00005 -0.00028 0.00023 0.00000 -0.00017 0.00017 -0.00013 -0.00012 0.00025 -0.00011 -0.00014 0.00025 -0.00009 -0.00008 0.00018 0.00005 0.00002 -0.00006 -0.00001 0.00006 -0.00005 0.00006 0.00001 -0.00007 0.00007 -0.00001 -0.00007 -0.00016 0.00025 -0.00008 -0.00007 -0.00004 0.00011 -0.00002 0.00008 -0.00006 -0.00004 0.00005 -0.00002 -0.00012 0.00011 0.00001 0.00015 -0.00010 -0.00004 -0.00004 0.00005 0.00000 0.00008 -0.00005 -0.00003 -0.00008 -0.00004 0.00010 0.00015 0.00010 0.00015 0.00008 0.00014 0.00008 0.00014 -0.00009 -0.00008 -0.00008 -0.00007 -0.00007 -0.00005 -0.00009 -0.00006 0.00007 0.00002 0.00011 0.00006 -0.00006 -0.00003 -0.00009 -0.00006 0.00000 0.00001 0.00005 0.00006 0.00000 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00003 0.00002 -0.00005 0.00000 0.00004 0.00002 0.00006 0.00004 0.00005 0.00001 0.00003 -0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00007 -0.00006 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00010 0.00001 -0.00014 -0.00010 -0.00008 -0.00010 -0.00012 -0.00010 -0.00006 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00005 -0.00009 -0.00003 -0.00010 -0.00003 -0.00003 -0.00004 -0.00008 -0.00009 -0.00002 -0.00008 -0.00003 -0.00008 -0.00003 -0.00008 -0.00003 -0.00003 -0.00006 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00005 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00004 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00018 0.00008 0.00024 0.00022 0.00024 0.00022 0.00015 0.00010 0.00015 0.00010 -0.00017 -0.00017 -0.00016 -0.00017 -0.00014 -0.00018 -0.00012 -0.00017 0.00005 0.00015 0.00003 0.00014 -0.00002 -0.00009 0.00003 -0.00004 0.00004 0.00028 -0.00001 0.00023 0.00000 0.00002 0.00000 0.00002 0.00006 0.00014 0.00006 0.00014 -0.00003 -0.00004 0.00001 0.00000 0.00008 0.00014 0.00004 0.00010 -0.00009 -0.00011 -0.00002 -0.00003 0.00003 0.00014 -0.00004 0.00007 0.00011 0.00012 0.00009 0.00010 0.00007 0.00009 0.00000 0.00001 0.00009 0.00002 -0.00001 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0.00028 0.00014 -0.00008 -0.00043 -0.00064 -0.00012 -0.00006 0.00020 0.00026 0.00021 0.00041 0.00058 0.00078 -0.00002 -0.00009 0.00004 -0.00003 2.65972 1.87098 2.77048 2.76672 2.71586 2.74460 2.72667 2.73822 2.70701 2.72408 2.72454 2.72489 2.70238 2.72205 2.70450 2.61008 2.07162 2.61269 2.07178 2.07093 2.07154 2.65893 2.64444 2.06174 2.64001 2.07020 2.64118 2.07248 2.68181 2.07557 2.06882 2.69468 2.07066 2.07039 1.92220 2.18842 2.04836 2.04503 2.07620 2.19074 2.01109 2.08322 2.15117 2.04392 2.10249 2.10328 2.07695 2.08482 2.11539 2.08062 2.09184 2.09438 2.09472 2.10962 2.06511 2.10745 2.11330 2.06232 2.10756 2.10174 2.06704 2.11216 2.09441 2.07496 2.11120 2.06475 2.08738 2.12824 2.12346 2.08187 2.07724 2.10473 2.07200 2.10591 2.11128 2.06895 2.10227 2.10571 2.08502 2.09172 2.08163 2.10960 2.09066 2.10441 2.08858 2.09013 2.08161 2.10359 2.09726 -3.00805 0.05455 2.77102 -0.48495 -0.31238 2.71484 2.93312 -0.31752 -0.26657 2.76597 0.23102 -2.94387 -2.85725 0.25106 0.16987 -3.04608 -2.86886 0.19837 -0.16815 3.05439 2.86283 -0.19781 0.09824 -3.11535 -2.94093 0.12867 -3.12758 -0.02419 -0.09275 3.01063 0.00117 3.09505 -3.10763 -0.01375 -0.06171 3.07506 3.04707 -0.09934 0.06637 3.13680 -3.00236 0.06807 -0.07490 3.10204 2.99251 -0.11373 0.09740 -3.12100 -2.97218 0.09261 -0.07153 3.10978 2.99795 -0.10393 -0.15428 3.06034 3.03619 -0.03238 -0.11756 3.10246 3.02898 -0.03419 -2.98705 0.11330 0.07257 -3.11026 -0.00288 3.12593 -3.10636 0.02245 -0.06198 3.13422 3.04357 -0.04342 -0.02689 -3.12754 3.07423 -0.02641 0.06415 -3.13145 -3.03605 0.05154 0.06483 -3.11756 -3.06397 0.03682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000084 0.008590 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.482191e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 12 31 3 4 5 6 12 7 13 8 9 10 14 11 15 10 20 11 21 22 23 16 18 24 17 25 19 26 17 27 28 19 29 30 1.4072 0.9901 1.4658 1.4641 1.437 1.4522 1.4428 1.4488 1.4325 1.4416 1.4419 1.442 1.4301 1.4406 1.4312 1.3811 1.0962 1.3824 1.0963 1.0958 1.0961 1.407 1.3993 1.0909 1.3969 1.0955 1.3975 1.0967 1.4191 1.0984 1.0947 1.4259 1.0957 1.0955 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 3 3 4 2 2 6 2 2 7 2 2 8 3 3 10 4 4 11 5 5 10 5 5 11 6 6 8 7 7 9 1 1 3 4 4 18 6 6 17 7 7 19 12 12 17 14 14 16 13 13 19 15 15 18 1 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 4 5 5 6 12 12 7 13 13 8 9 9 10 14 14 11 15 15 10 20 20 11 21 21 8 22 22 9 23 23 3 16 16 18 24 24 17 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 110.1562 125.4275 117.3452 117.1506 118.9493 125.5545 115.2004 119.3549 123.2698 117.0939 120.4876 120.5256 118.9606 119.474 121.2256 119.1641 119.8727 120.0052 119.9913 120.8554 118.3097 120.7766 121.0789 118.1365 120.7839 120.4013 118.4232 121.0458 119.9793 118.8807 120.9901 118.3126 119.5892 121.9416 121.6701 119.2922 119.0035 120.5936 118.6864 120.6897 120.973 118.5211 120.4658 120.6761 119.4324 119.8502 119.2359 120.9016 119.7881 120.5805 119.6581 119.7574 119.2525 120.5442 120.1616 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 31 31 4 4 5 5 3 3 5 5 3 3 4 4 2 2 12 12 2 2 6 6 2 2 13 13 2 2 7 7 2 2 9 9 2 2 8 8 3 3 14 14 3 3 10 10 4 4 15 15 4 4 11 11 5 5 20 20 5 5 21 21 1 1 3 3 4 4 24 24 6 6 25 25 7 7 26 26 12 12 27 27 13 13 29 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 3 16 6 12 6 12 7 13 7 13 8 9 8 9 10 14 10 14 1 16 1 16 11 15 11 15 18 24 18 24 10 20 10 20 11 21 11 21 8 22 8 22 17 25 17 25 9 23 9 23 19 26 19 26 6 22 6 22 7 23 7 23 17 27 17 27 19 29 19 29 16 28 16 28 18 30 18 30 14 28 14 28 15 30 15 -172.2571 3.2839 158.7583 -27.8049 -17.9546 155.4822 167.9305 -18.3456 -15.3508 158.3731 13.2959 -168.5858 -163.6942 14.4241 9.7624 -174.5159 -164.3389 11.3829 -9.5929 174.9767 164.0608 -11.3696 5.6955 -178.4621 -168.4116 7.4308 -179.2218 -1.3696 -5.3659 172.4863 0.0401 177.2872 -178.1074 -0.8603 -3.521 176.1684 174.6257 -5.6849 3.8074 179.7107 -172.0032 3.9001 -4.2876 177.705 171.4471 -6.5602 5.57 -178.8368 -170.273 5.3202 -4.1368 178.1558 171.7007 -6.0068 -8.8438 175.3616 173.9771 -1.8175 -6.766 177.7355 173.5529 -1.9457 -171.1788 6.4804 4.1948 -178.1461 -0.1424 179.1285 -178.0006 1.2702 -3.5594 179.5821 174.4078 -2.4507 -1.5339 -179.1912 176.129 -1.5282 3.6637 -179.4422 -173.9857 2.9084 3.7154 -178.6182 -175.5548 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,10,8,7,6,5,4,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s7s9;s1s3;s4;s6;s7;s12;s14s16;s13;s15s18;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894045 0.000000 2.388871 1.451125 0.000000 2.859489 1.455073 2.574389 0.000000 4.221448 1.406425 2.445977 2.447145 0.000000 3.647548 2.476731 1.421116 3.821620 2.824259 0.000000 4.061707 2.478704 3.827773 1.418772 2.820120 4.953457 0.000000 5.034281 2.468229 2.826912 3.763099 1.438932 2.429187 4.251744 0.000000 5.129244 2.471209 3.767264 2.830419 1.440319 4.261252 2.426950 2.483431 0.000000 4.827859 2.844126 2.472277 4.272570 2.433136 1.440986 5.101515 1.360656 3.732848 0.000000 5.050951 2.849465 4.282806 2.474882 2.433988 5.112833 1.441286 3.730824 1.360033 4.864472 0.000000 1.374597 2.565174 1.434405 3.151972 3.771777 2.410926 4.492658 4.230816 4.968912 3.733416 5.240269 0.000000 2.528079 2.530700 3.084297 1.425163 3.750040 4.413603 2.433642 4.929947 4.233825 5.174587 3.752145 3.112368 0.000000 4.144905 3.790785 2.477039 5.020557 4.248304 1.425387 6.255419 3.716246 5.683108 2.475623 6.514903 2.775028 5.349648 0.000000 4.719747 3.786256 5.020071 2.462709 4.241833 6.245528 1.424437 5.668802 3.717561 6.494438 2.482305 5.434049 2.799197 7.479194 0.000000 2.392965 3.834702 2.483470 4.514026 4.912199 2.811054 5.873478 5.069822 6.208118 4.242273 6.589219 1.386911 4.328679 2.416036 6.791808 0.000000 3.672805 4.309757 2.860713 5.292579 5.097329 2.434961 6.632648 4.852440 6.504373 3.736584 7.135487 2.411812 5.310218 1.376979 7.706194 1.412067 0.000000 3.492769 3.788530 4.450487 2.443308 4.871875 5.791574 2.803296 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5.499631 2.453843 7.777624 1.397537 6.777010 7.814651 1.425922 0.000000 6.151123 3.477254 3.951853 4.643808 2.186012 3.449945 4.873428 1.096203 2.676138 2.158345 4.052829 5.346558 5.901079 4.624875 6.262484 6.149103 5.859203 7.055608 7.225897 0.000000 6.230814 3.476256 4.652955 3.950703 2.184435 4.888128 3.445744 2.675415 1.096293 4.053655 2.159674 5.932512 5.352351 6.281235 4.632327 7.101246 7.260893 6.151059 5.862582 2.401121 0.000000 5.839593 3.973179 3.483726 5.396339 3.455635 2.187366 6.209703 2.160848 4.641728 1.095819 5.877691 4.617573 6.273283 2.676822 7.607715 4.853699 4.066060 7.627043 8.230256 2.507333 4.754539 0.000000 6.144066 3.981459 5.430218 3.486458 3.459650 6.239488 2.191387 4.643807 2.161713 5.881220 1.096141 6.374100 4.641983 7.656215 2.701835 7.744831 8.315068 4.883169 4.092358 4.752695 2.508085 6.797367 0.000000 2.339684 2.782913 2.822971 2.184340 4.150749 4.093221 3.449407 5.112677 4.915388 5.069096 4.659747 2.599326 1.090928 4.810793 3.911221 3.620407 4.610583 2.151359 3.435157 6.125055 5.983485 6.050635 5.602279 0.000000 5.305134 4.689560 3.491155 6.005650 4.893108 2.179299 7.193670 4.053045 6.302023 2.678328 7.297725 3.914252 6.426755 1.095451 8.475221 3.429407 2.171067 7.812265 8.751552 4.753094 6.710890 2.410332 8.341410 5.829272 0.000000 5.918493 4.691409 6.031174 3.478200 4.896070 7.199928 2.179395 6.295553 4.064679 7.278685 2.692414 6.556695 3.918044 8.501528 1.096667 7.946746 8.825966 3.436894 2.170242 6.705107 4.770957 8.312859 2.441771 5.006882 9.369925 0.000000 2.657825 4.749988 3.478384 5.255571 5.925637 3.915661 6.638505 6.155476 7.175565 5.341320 7.461637 2.169033 4.874880 3.422783 7.433320 1.098354 2.184456 5.924307 7.134346 7.216019 8.055503 5.926417 8.506358 4.026496 4.336600 8.478019 0.000000 4.607548 5.452165 3.989653 6.429732 6.219742 3.454055 7.815746 5.864344 7.643710 4.644310 8.321473 3.442762 6.371731 2.172686 8.874373 2.180776 1.094707 7.627087 8.801032 6.779436 8.305838 4.766443 9.409303 5.515286 2.518573 9.890737 2.510101 0.000000 4.102598 4.708910 5.173019 3.459713 5.892568 6.505592 3.925578 7.107747 6.151699 7.338945 5.353873 4.892039 2.162367 7.280481 3.426506 5.878933 7.001718 1.095711 2.187410 7.999943 7.216548 8.361016 5.956216 2.470488 8.298006 4.341241 6.013842 7.838277 0.000000 5.607665 5.435796 6.418684 3.972163 6.201353 7.763844 3.457158 7.601837 5.861662 8.249858 4.651429 6.488539 3.443332 8.831895 2.170143 7.723727 8.809739 2.191637 1.095548 8.266622 6.780808 9.318938 4.789768 4.333671 9.815079 2.510462 7.995583 9.768536 2.520450 0.000000 0.990054 3.949066 3.276324 3.941740 5.268446 4.398961 5.128507 5.988390 6.200103 5.663170 6.123462 1.980040 3.482285 4.629792 5.692160 2.461476 3.865787 4.299335 5.344347 7.042402 7.189474 6.540024 7.058397 2.988942 5.700741 6.688488 2.257277 4.564023 4.480781 6.139517 0.000000 0.6763597 0.3359456 0.2356395 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8802 LenP2D= 29563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.93D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -767.065749693538 -767.161983738088 -0.096234044551 -767.299788755701 -0.137805017612 -767.311823897536 -0.012035141835 -767.322279146396 -0.010455248860 -767.324195524634 -0.001916378238 -767.324225156244 -0.000029631610 -767.324235970055 -0.000010813810 -767.324268284274 -0.000032314219 -767.324268055215 0.000000229059 -767.324268643390 -0.000000588175 -767.324268760437 -0.000000117047 -767.324268771931 -0.000000011493 -767.324268772611 -0.000000000680 -767.324268772690 -0.000000000079 -767.324268772718 -0.000000000029 -767.324268772703 0.000000000015 -767.324268773 17 7.642227010425e+02 -4.386348436394e+03 1.554137934327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.35298831e-01 5.37341278e-01 1.81922048e-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 8 6 6 6 6 6 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 0.012535422 0.016931939 0.017799824 0.002761795 0.015408438 0.000755472 0.002655032 0.006573841 -0.002390293 -0.010705998 0.004601977 -0.001940779 0.000056486 -0.018323622 0.001536549 -0.011987151 -0.011051749 -0.003367923 0.011378394 -0.011078635 0.003610002 0.013690993 -0.007666979 0.004764385 -0.014800269 -0.007996480 -0.003154935 -0.013954498 0.008816849 -0.005095515 0.014532985 0.011243403 0.003471699 0.004247360 -0.004321959 -0.003330878 -0.012558705 -0.001322934 -0.004345226 0.000012961 -0.012430569 -0.002570271 0.000635384 -0.010503778 0.003894022 -0.008926341 -0.004154403 -0.003188125 -0.008448724 0.013388586 0.000293036 0.008169678 0.007187286 -0.003108071 0.006214824 0.012398725 -0.001159767 0.000221280 -0.003901161 0.000289730 -0.000105120 -0.004655766 -0.000195718 -0.004021398 -0.002558268 -0.000567830 0.004396391 -0.002743352 0.000667540 0.002559738 -0.000910326 -0.002150631 -0.004092498 -0.003339382 -0.000364285 0.004425583 -0.003237529 0.000514688 0.000563887 0.008193999 0.002841339 -0.003755352 0.000828270 -0.000264388 -0.000502915 0.004581180 -0.002678877 0.004958391 0.001732574 -0.000170196 -0.000157614 -0.001690179 -0.000394578 0.018323622 0.007178481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.332258942050 -767.332377175196 -0.000118233147 -767.332374195188 0.000002980009 -767.332378445243 -0.000004250055 -767.332444767819 -0.000066322576 -767.332444876996 -0.000000109177 -767.332444957984 -0.000000080988 -767.332445150236 -0.000000192252 -767.332445163574 -0.000000013338 -767.332445163972 -0.000000000398 -767.332445164177 -0.000000000205 -767.332445164166 0.000000000011 -767.332445164 12 7.633858596862e+02 -4.353143902953e+03 1.538002171146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794563 -9.973821 -9.923644 -9.921118 -9.920134 -9.915186 -9.912918 -9.911499 -9.911223 -9.911044 -9.906099 -9.905634 -9.902917 -9.902834 -9.902508 -9.900623 -9.899295 -9.898298 -9.896313 -0.974611 -0.803550 -0.780750 -0.753463 -0.723326 -0.707640 -0.681533 -0.673097 -0.650610 -0.641726 -0.581748 -0.570136 -0.559290 -0.544786 -0.526179 -0.503240 -0.476111 -0.466207 -0.458434 -0.432450 -0.427269 -0.423222 -0.399170 -0.393433 -0.379703 -0.378573 -0.374608 -0.362783 -0.354868 -0.347430 -0.344968 -0.339786 -0.320924 -0.317346 -0.313710 -0.300066 -0.293101 -0.286412 -0.282317 -0.262352 -0.250336 -0.230486 -0.206022 -0.192809 -0.180139 -0.075980 -0.066347 -0.031189 -0.025459 0.003154 0.018573 0.033506 0.063170 0.089145 0.105313 0.110451 0.111772 0.116633 0.125119 0.130178 0.135557 0.141254 0.148045 0.151627 0.154353 0.170629 0.178030 0.185377 0.207526 0.213700 0.217989 0.220345 0.225756 0.229633 0.239500 0.246512 0.257195 0.261673 0.266758 0.277963 0.283977 0.285146 0.298192 0.312017 0.315060 0.328163 0.330670 0.333257 0.337061 0.341840 0.347281 0.351859 0.359357 0.362767 0.365908 0.374454 0.376697 0.381096 0.382477 0.395167 0.395494 0.399144 0.402647 0.403791 0.406827 0.411250 0.423505 0.426417 0.434356 0.440841 0.448570 0.458972 0.466557 0.475720 0.488447 0.491283 0.498696 0.499431 0.513787 0.531498 0.552541 0.556963 0.564130 0.572184 0.593474 0.602243 0.614945 0.616774 0.627888 0.644336 0.659228 0.664565 0.679709 0.693854 0.703680 0.721283 0.724586 0.751947 0.759898 0.775173 0.798955 0.815392 0.836921 0.859996 0.868994 0.906847 0.932621 0.942899 0.946090 0.951744 0.976232 0.987813 0.990826 0.998925 1.006711 1.023097 1.034670 1.056654 1.119835 1.124928 1.146033 1.162527 1.178023 1.189073 1.210989 1.233551 1.249539 1.263123 1.274656 1.285410 1.329233 1.408985 1.426778 1.463330 1.492379 1.754405 22.243928 22.448851 22.484878 22.520105 22.569843 22.585235 22.597832 22.605388 22.645599 22.667405 22.693176 22.698627 22.732622 22.768167 22.777931 22.785140 22.789661 22.803671 41.532444 29.116418 15.955846 15.953618 15.953630 15.953842 15.953443 15.953685 15.955134 15.953499 15.954703 15.953166 15.954172 15.953205 15.954172 15.954263 15.955463 15.954385 15.955450 15.953867 2.567145 1.490530 1.500521 1.526097 1.549843 1.613544 1.638624 1.685344 1.660379 1.696370 1.530446 1.526240 1.545678 1.528254 1.493229 1.522766 1.472312 1.256197 1.261869 1.335359 1.337395 1.331608 1.376847 1.386767 1.246442 1.427716 1.308125 1.197613 1.377737 1.164361 1.366592 1.503520 1.519799 1.264305 1.509613 1.729773 1.264315 1.479366 1.515599 1.149639 1.275618 1.167104 1.473801 1.250116 1.376449 1.432664 1.423628 1.521848 1.506068 1.503487 1.554777 1.517772 1.622447 1.575911 1.472613 1.274724 1.235941 1.359080 1.275355 1.233384 1.186228 1.229636 1.209255 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85939 0.94905 0.90488 1.16603 1.06715 1.21850 0.40512 0.28024 0.45021 1.17433 0.81370 0.74556 0.50922 0.90346 0.91446 0.77931 -0.12881 -0.08683 0.22610 1.17429 0.81377 0.74226 0.50141 0.91102 0.88475 0.81945 -0.10040 -0.00786 0.19283 1.17434 0.81375 0.74901 0.49555 0.90199 0.90771 0.79262 -0.16906 -0.04876 0.16920 1.17435 0.81383 0.75375 0.46051 0.91707 0.91574 0.77386 -0.03882 -0.38318 0.20224 1.17437 0.81382 0.75462 0.45650 0.91169 0.91572 0.77239 -0.26850 -0.14637 0.18767 1.17435 0.81382 0.75416 0.45434 0.91801 0.90946 0.77766 -0.28090 -0.10940 0.19063 1.17437 0.81396 0.75065 0.57010 0.91540 0.93665 0.76467 0.12113 0.17424 0.24170 1.17436 0.81397 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0.51594 0.25495 0.51680 0.25849 0.51645 0.25713 0.48308 0.16098 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 O C C C C C 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 -0.432892 0.149503 0.068460 0.213661 0.410648 0.428095 0.397869 -0.462872 -0.472360 -0.486985 -0.483063 0.174887 -0.316357 -0.480125 -0.448608 -0.436694 -0.225155 -0.272229 -0.252015 0.239961 0.237527 0.239548 0.236702 0.241421 0.242287 0.237598 0.215010 0.229112 0.224711 0.226419 0.355937 0.00000 -4.64605504e-01 4.37411531e-01 1.10770045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1809 1.1118 0.2815 1.6462 -94.2811 -88.5269 -115.4010 -3.7278 0.5567 1.7381 5.1219 10.8761 -15.9980 -3.7278 0.5567 1.7381 1.3278 15.3886 1.2036 -13.5869 3.4391 -4.4328 -2.4985 8.5699 11.9342 -19.7977 -3610.1484 -1677.0170 -272.7019 0.4674 65.8916 -30.6872 46.4125 -8.7600 24.6230 -885.9090 -788.6485 -369.7692 -3.6046 -27.9278 -2.1842 0 -767.3324452 9.223E-9 7.943E-5 3.8080038,8.0861273,-11.8941311,-2.7715284,0.4138987,1.2922481 C01 [X(C18H12O1)] -0.4646055 0.4374115 0.11077 @ 0.000213614 -0.000042015 -0.000011556 0.000136983 -0.000052231 0.000057152 -0.000157481 0.000036627 -0.000063536 -0.000028204 0.000058157 -0.000047536 0.000053726 -0.000264435 0.000025897 -0.000219976 -0.000156193 -0.000044521 0.000179570 -0.000133851 0.000026915 0.000071010 0.000088897 -0.000022857 -0.000168778 0.000020328 -0.000006956 0.000030218 0.000126948 0.000027072 0.000011017 0.000172446 -0.000026042 0.000018557 0.000112068 -0.000088697 -0.000091521 0.000026009 0.000173186 0.000074014 -0.000046214 -0.000028732 -0.000007047 -0.000098009 0.000017416 0.000002622 0.000166835 0.000057505 0.000085478 -0.000062958 0.000029379 0.000018998 0.000071554 -0.000027160 -0.000036608 0.000028768 -0.000012318 -0.000045191 -0.000032986 0.000016791 0.000051146 -0.000026313 -0.000003246 -0.000010023 -0.000049842 -0.000029313 0.000017540 -0.000045476 0.000017242 -0.000146848 0.000027188 0.000036374 -0.000067109 0.000039176 0.000017214 0.000035168 0.000013365 -0.000013517 -0.000051206 -0.000026577 0.000012597 -0.000046792 0.000001766 -0.000028153 0.000027697 0.000015801 -0.000000846 0.000034143 0.000005732 0.000003062 0.000015282 0.000025433 -0.000062817 232.1919999999999 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,10,8,7,6,5,4,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s7s9;s1s3;s4;s6;s7;s12;s14s16;s13;s15s18;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000263244 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C18H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,10,8,7,6,5,4,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s7s9;s1s3;s4;s6;s7;s12;s14s16;s13;s15s18;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7156.inp" -scrdir="/scratch/" chk=000263244-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 000263244 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 16 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000079 0.013166 0.002594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.703757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.4234148104 214 504 214 64 64 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 31 31 31 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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,10,8,7,6,5,4,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s7s9;s1s3;s4;s6;s7;s12;s14s16;s13;s15s18;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.969819 0.000000 2.446950 1.465800 0.000000 2.992429 1.464068 2.603853 0.000000 4.306560 1.437022 2.479664 2.475616 0.000000 3.719749 2.513591 1.452204 3.868944 2.856606 0.000000 4.221282 2.514377 3.887851 1.448784 2.850373 5.021534 0.000000 5.100716 2.499042 2.857563 3.793763 1.441577 2.450015 4.282865 0.000000 5.229557 2.499786 3.806468 2.856054 1.441888 4.297185 2.444702 2.483974 0.000000 4.892891 2.879462 2.499819 4.310888 2.455155 1.442032 5.150763 1.381095 3.754827 0.000000 5.178992 2.886868 4.339379 2.500666 2.459270 5.173728 1.440588 3.756186 1.382405 4.909839 0.000000 1.407199 2.586409 1.442754 3.204325 3.810976 2.444306 4.580132 4.260798 5.019806 3.760661 5.314103 0.000000 2.714867 2.548836 3.122959 1.432491 3.789420 4.473302 2.457938 4.974469 4.263529 5.224236 3.775351 3.188308 0.000000 4.215197 3.832975 2.511478 5.078467 4.285010 1.430141 6.335752 3.738760 5.724088 2.476841 6.584012 2.820275 5.424690 0.000000 4.911221 3.825360 5.087217 2.494195 4.277173 6.319709 1.431171 5.703254 3.741690 6.546094 2.486912 5.540473 2.821847 7.568875 0.000000 2.432082 3.862963 2.491781 4.576338 4.951401 2.818957 5.973835 5.091336 6.262624 4.249001 6.673866 1.406970 4.415060 2.429350 6.915386 0.000000 3.731494 4.358766 2.895654 5.362817 5.151642 2.455669 6.734949 4.891965 6.568165 3.756819 7.227114 2.455753 5.395991 1.396941 7.822554 1.419103 0.000000 3.719470 3.828138 4.515342 2.472799 4.923834 5.871364 2.831101 6.206574 5.089399 6.573592 4.262698 4.461632 1.399264 6.806257 2.435969 5.626775 6.696617 0.000000 4.710535 4.340365 5.346512 2.876812 5.133783 6.681686 2.461710 6.528633 4.891160 7.158171 3.767112 5.499631 2.453844 7.777624 1.397537 6.777011 7.814651 1.425923 0.000000 6.151123 3.477254 3.951853 4.643808 2.186012 3.449945 4.873428 1.096204 2.676138 2.158345 4.052830 5.346558 5.901079 4.624875 6.262484 6.149104 5.859204 7.055609 7.225898 0.000000 6.230814 3.476255 4.652954 3.950703 2.184435 4.888128 3.445744 2.675415 1.096292 4.053655 2.159675 5.932511 5.352351 6.281235 4.632327 7.101246 7.260893 6.151059 5.862583 2.401120 0.000000 5.839593 3.973179 3.483726 5.396339 3.455635 2.187366 6.209703 2.160849 4.641728 1.095819 5.877691 4.617573 6.273283 2.676822 7.607716 4.853699 4.066060 7.627043 8.230257 2.507333 4.754539 0.000000 6.144066 3.981460 5.430218 3.486458 3.459651 6.239488 2.191388 4.643807 2.161714 5.881221 1.096142 6.374100 4.641984 7.656215 2.701835 7.744832 8.315069 4.883170 4.092359 4.752695 2.508086 6.797368 0.000000 2.339684 2.782913 2.822972 2.184340 4.150749 4.093221 3.449407 5.112677 4.915388 5.069096 4.659747 2.599326 1.090927 4.810793 3.911220 3.620408 4.610583 2.151358 3.435157 6.125056 5.983486 6.050636 5.602280 0.000000 5.305133 4.689560 3.491155 6.005650 4.893108 2.179299 7.193670 4.053046 6.302023 2.678329 7.297725 3.914252 6.426755 1.095451 8.475220 3.429408 2.171067 7.812265 8.751552 4.753095 6.710890 2.410331 8.341410 5.829273 0.000000 5.918493 4.691410 6.031175 3.478200 4.896071 7.199929 2.179395 6.295553 4.064679 7.278686 2.692414 6.556695 3.918044 8.501529 1.096668 7.946747 8.825966 3.436895 2.170242 6.705108 4.770958 8.312860 2.441772 5.006882 9.369926 0.000000 2.657825 4.749988 3.478385 5.255572 5.925638 3.915661 6.638506 6.155477 7.175565 5.341321 7.461637 2.169034 4.874880 3.422783 7.433320 1.098354 2.184456 5.924307 7.134346 7.216020 8.055503 5.926418 8.506359 4.026496 4.336600 8.478020 0.000000 4.607548 5.452165 3.989653 6.429732 6.219742 3.454055 7.815746 5.864344 7.643710 4.644310 8.321473 3.442762 6.371730 2.172685 8.874373 2.180775 1.094707 7.627087 8.801032 6.779436 8.305838 4.766443 9.409303 5.515286 2.518573 9.890738 2.510101 0.000000 4.102598 4.708910 5.173019 3.459714 5.892568 6.505592 3.925578 7.107748 6.151700 7.338945 5.353874 4.892039 2.162368 7.280481 3.426507 5.878933 7.001717 1.095711 2.187411 7.999943 7.216549 8.361016 5.956218 2.470487 8.298006 4.341242 6.013842 7.838276 0.000000 5.607666 5.435797 6.418685 3.972163 6.201353 7.763844 3.457158 7.601838 5.861663 8.249858 4.651429 6.488539 3.443333 8.831895 2.170143 7.723727 8.809739 2.191637 1.095547 8.266623 6.780808 9.318939 4.789768 4.333671 9.815079 2.510461 7.995584 9.768536 2.520450 0.000000 0.990054 3.949066 3.276324 3.941741 5.268446 4.398962 5.128507 5.988390 6.200103 5.663170 6.123462 1.980041 3.482285 4.629791 5.692160 2.461477 3.865787 4.299335 5.344347 7.042403 7.189474 6.540024 7.058397 2.988942 5.700741 6.688489 2.257277 4.564023 4.480781 6.139517 0.000000 C18H12O 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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,15,14,13,16,11,9,10,8,7,6,5,4,12,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:31OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s5;s6s8;s7s9;s1s3;s4;s6;s7;s12;s14s16;s13;s15s18;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6763597 0.3359456 0.2356395 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= 9591 NPrTT= 49890 LenC2= 8802 LenP2D= 29563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.93D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -767.090662675602 -767.174771694940 -0.084109019338 -767.298308264627 -0.123536569688 -767.106588868444 0.191719396184 -767.313065330663 -0.206476462219 -767.332125001667 -0.019059671004 -767.332336331582 -0.000211329915 -767.332366148055 -0.000029816472 -767.332438735555 -0.000072587501 -767.332436617335 0.000002118220 -767.332439485153 -0.000002867818 -767.332439462091 0.000000023062 -767.332439508178 -0.000000046088 -767.332439510734 -0.000000002556 -767.332439510866 -0.000000000132 -767.332439510882 -0.000000000016 -767.332439510879 0.000000000003 -767.332439511 17 7.633858860244e+02 -4.353143910723e+03 1.538002170377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.00D-14 1.04D-09 XBig12= 1.07D+03 2.00D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.00D-14 1.04D-09 XBig12= 1.39D+02 1.79D+00. 93 vectors produced by pass 2 Test12= 1.00D-14 1.04D-09 XBig12= 1.39D+00 1.02D-01. 93 vectors produced by pass 3 Test12= 1.00D-14 1.04D-09 XBig12= 6.79D-04 1.49D-03. 75 vectors produced by pass 4 Test12= 1.00D-14 1.04D-09 XBig12= 1.81D-07 2.52D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.04D-09 XBig12= 2.00D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.04D-09 XBig12= 3.82D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.072 2.529 238.560 -12.719 5.723 88.339 671.070 9.024 562.056 -50.683 17.944 149.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2471.600S Tue Mar 6 19:57:20 2018 -18.79456 -9.97382 -9.92365 -9.92112 -9.92013 -9.91518 -9.91292 -9.91150 -9.91122 -9.91104 -9.90610 -9.90563 -9.90292 -9.90283 -9.90251 -9.90062 -9.89929 -9.89830 -9.89631 -0.97461 -0.80355 -0.78075 -0.75346 -0.72333 -0.70764 -0.68153 -0.67310 -0.65061 -0.64173 -0.58175 -0.57014 -0.55929 -0.54479 -0.52618 -0.50324 -0.47611 -0.46621 -0.45843 -0.43245 -0.42727 -0.42322 -0.39917 -0.39343 -0.37970 -0.37857 -0.37461 -0.36278 -0.35487 -0.34743 -0.34497 -0.33979 -0.32092 -0.31735 -0.31371 -0.30007 -0.29310 -0.28641 -0.28232 -0.26235 -0.25034 -0.23049 -0.20602 -0.19281 -0.18014 -0.07598 -0.06635 -0.03119 -0.02546 0.00315 0.01857 0.03351 0.06317 0.08915 0.10531 0.11045 0.11177 0.11663 0.12512 0.13018 0.13556 0.14125 0.14804 0.15163 0.15435 0.17063 0.17803 0.18538 0.20753 0.21370 0.21799 0.22035 0.22576 0.22963 0.23950 0.24651 0.25719 0.26167 0.26676 0.27796 0.28398 0.28515 0.29819 0.31202 0.31506 0.32817 0.33067 0.33326 0.33706 0.34184 0.34728 0.35186 0.35935 0.36277 0.36591 0.37445 0.37670 0.38109 0.38248 0.39517 0.39550 0.39915 0.40265 0.40379 0.40683 0.41125 0.42351 0.42642 0.43436 0.44084 0.44857 0.45897 0.46656 0.47572 0.48845 0.49128 0.49870 0.49943 0.51379 0.53150 0.55254 0.55696 0.56413 0.57218 0.59348 0.60224 0.61494 0.61677 0.62789 0.64434 0.65923 0.66457 0.67971 0.69385 0.70368 0.72128 0.72458 0.75195 0.75990 0.77517 0.79895 0.81539 0.83692 0.86000 0.86899 0.90684 0.93262 0.94290 0.94609 0.95174 0.97623 0.98781 0.99082 0.99893 1.00671 1.02309 1.03467 1.05665 1.11984 1.12493 1.14603 1.16253 1.17802 1.18907 1.21099 1.23355 1.24954 1.26312 1.27465 1.28541 1.32923 1.40898 1.42678 1.46333 1.49238 1.75441 22.24393 22.44885 22.48488 22.52011 22.56984 22.58524 22.59783 22.60539 22.64560 22.66740 22.69318 22.69863 22.73262 22.76817 22.77793 22.78514 22.78966 22.80367 41.53244 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 O C C C C C 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 -0.432889 0.149516 0.068402 0.213650 0.410688 0.428098 0.397873 -0.462874 -0.472373 -0.486988 -0.483065 0.174905 -0.316348 -0.480127 -0.448606 -0.436676 -0.225161 -0.272238 -0.252013 0.239960 0.237526 0.239551 0.236699 0.241418 0.242283 0.237595 0.215007 0.229113 0.224714 0.226419 0.355940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C C C C C C C C C -0.076949 0.149516 0.068402 0.213650 0.410688 0.428098 0.397873 -0.222914 -0.234847 -0.247437 -0.246366 0.174905 -0.074929 -0.237844 -0.211011 -0.221669 0.003952 -0.047525 -0.025594 0.00000 4.69843068e-01 -4.31939074e-01 1.10066909e-01 3.14071808e+02 2.52927216e+00 2.38559702e+02 -1.27186432e+01 5.72322383e+00 8.83390259e+01 -7.5544 -5.8909 -0.0002 0.0002 0.0004 1.6505 68.6876 85.1586 105.7312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.6831 85.1558 105.7301 166.8578 195.0546 203.9758 262.5309 287.0468 290.7860 343.0113 358.2607 402.8620 431.1595 433.1355 468.1841 500.4301 507.5184 515.6791 521.9039 544.5778 552.1949 582.5660 619.9312 646.4794 677.5755 685.2736 738.1373 742.2381 753.5520 769.4039 770.5549 805.4169 816.7156 827.9699 843.6986 871.5100 880.6096 920.4921 952.0310 956.0984 958.6203 970.5193 981.8891 986.9728 1027.7525 1050.8123 1079.0710 1118.3349 1150.8253 1162.0524 1169.2742 1175.1460 1183.4903 1215.7213 1229.7748 1233.5706 1255.7129 1263.1152 1294.3574 1355.8467 1393.5957 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