Gaussian 09 GINC-KIMIK2076 CBGUSER 000185310 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:19,21,20,17,15,16,18,8,10,7,14,11,9,13,12,6,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s7;s3s9;s4s12;s5s11s13;s8;s10;s15;s6s16s17;s2;s3;s4;s15;s16;s17;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3063.inp" -scrdir="/scratch/" chk=000185310.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 000185310 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 13 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 9 10 11 19 12 20 13 21 14 25 18 35 8 9 11 10 15 12 16 14 13 14 17 22 18 23 18 24 26 27 28 29 30 31 32 33 34 1.4192 1.4047 1.3714 1.4536 1.3753 1.4543 1.3839 1.4546 1.3767 1.008 1.3712 0.9901 1.4496 1.4239 1.4018 1.4304 1.392 1.3969 1.3841 1.415 1.4147 1.4156 1.3988 1.0919 1.4079 1.0844 1.4093 1.0848 1.0951 1.0953 1.0951 1.0953 1.0957 1.095 1.0919 1.0954 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 9 11 12 13 14 18 8 8 9 7 7 10 1 1 7 1 1 8 2 2 7 3 3 9 4 4 12 5 5 11 8 8 17 10 10 18 15 15 18 6 6 16 2 2 2 26 26 27 3 3 3 29 29 30 4 4 4 32 32 33 1 2 3 4 5 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 19 20 21 25 35 9 11 11 10 15 15 7 12 12 8 16 16 7 14 14 9 13 13 12 14 14 11 13 13 17 22 22 18 23 23 18 24 24 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 104.7418 117.1589 115.8153 115.5168 109.3814 112.2637 106.1247 133.7321 120.1432 105.881 134.6611 119.4579 111.4819 124.9676 123.5484 111.7705 124.3389 123.8906 114.9329 127.7939 117.2674 127.4442 116.8157 115.7376 125.5703 112.615 121.6815 118.9261 119.4601 121.6083 118.6305 120.0241 121.3454 114.4479 123.8688 121.6833 119.7941 119.9051 120.3009 114.4824 121.7385 123.7791 110.1182 109.9143 101.6957 110.8382 111.9428 111.9768 101.8407 109.9902 110.1484 111.6162 111.9025 110.9897 110.2704 101.7885 109.6405 112.0455 111.381 111.3094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 19 19 11 11 11 20 20 12 12 12 21 21 13 13 13 25 25 35 35 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 10 10 1 1 7 7 1 1 8 8 2 2 7 7 3 3 9 9 4 4 12 12 8 8 22 22 10 10 23 23 15 15 24 24 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 9 9 10 10 11 11 19 19 19 12 12 20 20 20 13 13 21 21 21 14 14 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 7 12 8 16 7 14 26 27 28 9 13 29 30 31 12 14 32 33 34 11 13 16 17 10 15 10 15 1 12 1 12 2 14 2 14 1 16 1 16 17 22 17 22 3 13 3 13 18 23 18 23 5 13 5 13 4 14 4 14 5 11 5 11 18 24 18 24 6 17 6 17 6 16 6 16 0.1016 -179.3792 -0.0867 179.9527 -177.3557 3.5576 59.4016 -62.9861 178.2327 -0.232 179.1586 179.7318 61.2555 -61.3929 -47.8589 136.2991 -57.6417 -176.7081 65.3453 179.2941 -1.5458 -179.8958 0.1301 0.0223 -179.9509 -179.9454 0.0813 -0.0785 179.4111 179.8946 -0.6159 0.382 179.5701 -179.5822 -0.3941 0.0412 -179.9981 -179.9807 -0.0199 179.9856 -0.0104 0.0151 -179.9808 -0.4259 -179.8222 -179.8463 0.7575 179.9748 -0.0793 0.0189 179.9649 -0.5677 -179.709 -179.636 1.2227 5.1377 -179.3735 -175.3994 0.0894 -4.2104 174.9264 179.7638 -1.0994 -0.0117 -179.9887 179.9843 0.0072 -179.9886 -0.0151 0.0642 -179.9624 179.9838 0.0122 -0.0393 179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10405 LenP2D= 33649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.08D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00204 0.00392 0.00786 0.01010 0.01372 0.01685 0.01722 0.01832 0.01870 0.01887 0.01938 0.01947 0.01967 0.01985 0.02001 0.02033 0.02039 0.02053 0.02072 0.02078 0.02148 0.02153 0.02173 0.02238 0.02767 0.09976 0.10030 0.10199 0.10638 0.10657 0.10718 0.15325 0.15820 0.15921 0.15982 0.15998 0.16000 0.16007 0.16014 0.16059 0.16089 0.16145 0.16240 0.16758 0.17233 0.22003 0.22554 0.22941 0.23911 0.24693 0.24841 0.24949 0.24982 0.25030 0.25069 0.25254 0.26002 0.26950 0.29709 0.32637 0.33956 0.34031 0.34178 0.34207 0.34216 0.34233 0.34349 0.34586 0.34666 0.34829 0.35451 0.35534 0.35829 0.36534 0.37211 0.38207 0.38798 0.39389 0.40811 0.41628 0.42081 0.43155 0.43247 0.43813 0.44710 0.45204 0.46243 0.46354 0.46826 0.47355 0.48110 0.48867 0.49368 0.49862 0.50603 0.52096 0.59611 0.73752 RFO step: Lambda=-8.86074320D-08. 1 2 3 0.00129466 0.00000187 0.00000000 0.00000175 0.00000013 0.00000013 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 R35 R36 R37 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 A56 A57 A58 A59 A60 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 2.70071 2.68104 2.65014 2.79682 2.65115 2.79517 2.67824 2.80583 2.65514 1.88924 2.65994 1.86900 2.75485 2.68762 2.67594 2.69473 2.67012 2.66380 2.63938 2.67872 2.68316 2.69951 2.66720 2.06440 2.67366 2.06276 2.69153 2.07422 2.09122 2.07997 2.08004 2.07934 2.08943 2.08247 2.09107 2.07977 2.08030 1.83579 2.06271 2.04422 2.03315 1.84740 1.93098 1.85632 2.31857 2.10825 1.85788 2.35701 2.06828 1.93670 2.19055 2.15584 1.93809 2.17477 2.17032 2.04083 2.19954 2.04045 2.21384 2.06137 2.00683 2.16700 1.97485 2.13955 2.11636 2.05268 2.11403 2.07400 2.09511 2.11406 2.02193 2.15230 2.10895 2.10645 2.08925 2.08748 2.02692 2.13089 2.12537 1.92478 1.93817 1.82602 1.91479 1.92080 1.93788 1.82834 1.92684 1.93785 1.92260 1.93146 1.91542 1.92447 1.83459 1.91594 1.92644 1.92478 1.93585 0.00014 -3.12702 -0.00248 -3.14077 -2.51119 0.70680 1.02148 -1.10493 3.08635 0.63228 -2.56376 3.02334 0.95401 -1.17439 -0.99145 2.21300 -1.02975 -3.10598 1.09423 -3.08977 0.06825 3.13405 -0.00534 -0.00352 3.13063 -3.13411 0.00005 0.00213 3.12964 3.13432 -0.02135 0.03525 3.10757 -3.09404 -0.02172 0.00379 -3.14109 -3.13182 0.00649 -3.14111 -0.00585 -0.00764 3.12762 -0.01566 -3.10427 -3.14110 0.05347 3.13671 -0.00103 -0.00115 -3.13890 -0.02999 3.09459 -3.09520 0.02938 0.07155 -3.13865 -3.11811 -0.04512 -0.07322 3.08479 3.13011 0.00493 0.00395 3.14102 -3.13123 0.00584 3.14092 -0.00286 -0.00442 3.13498 3.14075 0.00148 0.00368 -3.13559 -0.00004 0.00002 0.00008 0.00005 0.00006 0.00000 -0.00004 -0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00008 0.00015 0.00006 0.00023 0.00002 -0.00013 -0.00029 -0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00009 -0.00007 0.00016 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 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0.00003 0.00031 0.00014 0.00019 0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00009 0.00005 0.00010 0.00013 0.00008 0.00004 -0.00007 -0.00010 -0.00009 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00026 -0.00009 0.00009 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00006 -0.00002 -0.00002 0.00003 0.00007 -0.00013 0.00005 -0.00013 0.00004 0.00009 0.00003 0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00006 0.00000 -0.00004 0.00002 -0.00003 0.00000 0.00005 0.00000 0.00002 0.00009 -0.00003 0.00004 -0.00013 -0.00020 0.00002 -0.00008 0.00012 0.00215 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-0.00006 -0.00001 -0.00009 -0.00004 0.00002 -0.00004 0.00002 -0.00004 2.70051 2.68117 2.65040 2.79702 2.65147 2.79522 2.67803 2.80544 2.65501 1.88927 2.65995 1.86900 2.75486 2.68762 2.67595 2.69468 2.67015 2.66381 2.63942 2.67861 2.68308 2.69972 2.66717 2.06439 2.67362 2.06273 2.69153 2.07419 2.09119 2.07992 2.08003 2.07935 2.08939 2.08247 2.09107 2.07978 2.08033 1.83579 2.06247 2.04404 2.03353 1.84735 1.93102 1.85629 2.31853 2.10832 1.85789 2.35707 2.06821 1.93676 2.19070 2.15563 1.93805 2.17468 2.17045 2.04059 2.19968 2.04055 2.21363 2.06135 2.00704 2.16713 1.97479 2.13948 2.11652 2.05263 2.11392 2.07400 2.09503 2.11414 2.02181 2.15222 2.10915 2.10645 2.08930 2.08742 2.02694 2.13081 2.12543 1.92481 1.93810 1.82595 1.91473 1.92083 1.93802 1.82835 1.92684 1.93780 1.92259 1.93137 1.91555 1.92450 1.83472 1.91619 1.92636 1.92482 1.93549 0.00001 -3.12704 -0.00250 -3.14066 -2.51155 0.70635 1.01884 -1.10746 3.08373 0.63389 -2.56227 3.02375 0.95442 -1.17411 -0.99090 2.21363 -1.03295 -3.10917 1.09127 -3.08975 0.06822 3.13382 -0.00563 -0.00377 3.13038 -3.13421 -0.00006 0.00237 3.12977 3.13444 -0.02135 0.03501 3.10741 -3.09413 -0.02172 0.00396 -3.14106 -3.13164 0.00652 -3.14118 -0.00582 -0.00772 3.12765 -0.01599 -3.10448 -3.14130 0.05339 3.13656 -0.00115 -0.00114 -3.13885 -0.02989 3.09475 -3.09518 0.02947 0.07192 -3.13837 -3.11785 -0.04496 -0.07341 3.08453 3.12999 0.00475 0.00404 3.14110 -3.13126 0.00580 3.14086 -0.00287 -0.00451 3.13495 3.14077 0.00144 0.00370 -3.13563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.005976 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.692543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 13 15 15 16 16 17 17 19 19 19 20 20 20 21 21 21 9 10 11 19 12 20 13 21 14 25 18 35 8 9 11 10 15 12 16 14 13 14 17 22 18 23 18 24 26 27 28 29 30 31 32 33 34 1.4292 1.4187 1.4024 1.48 1.4029 1.4791 1.4173 1.4848 1.405 0.9997 1.4076 0.989 1.4578 1.4222 1.416 1.426 1.413 1.4096 1.3967 1.4175 1.4199 1.4285 1.4114 1.0924 1.4148 1.0916 1.4243 1.0976 1.1066 1.1007 1.1007 1.1003 1.1057 1.102 1.1065 1.1006 1.1008 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 11 12 13 14 18 8 8 9 7 7 10 1 1 7 1 1 8 2 2 7 3 3 9 4 4 12 5 5 11 8 8 17 10 10 18 15 15 18 6 6 16 2 2 2 26 26 27 3 3 3 29 29 30 4 4 4 32 32 33 1 2 3 4 5 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 19 20 21 25 35 9 11 11 10 15 15 7 12 12 8 16 16 7 14 14 9 13 13 12 14 14 11 13 13 17 22 22 18 23 23 18 24 24 16 17 17 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 105.1831 118.1844 117.1254 116.491 105.848 110.6367 106.3591 132.8444 120.7936 106.4486 135.0466 118.5036 110.9645 125.5094 123.5207 111.0443 124.6052 124.3503 116.931 126.0246 116.9092 126.8436 118.1075 114.9827 124.1597 113.1507 122.5874 121.2588 117.6096 121.1247 118.8315 120.0407 121.1268 115.848 123.3175 120.8342 120.6904 119.7051 119.6039 116.1338 122.0912 121.7748 110.2818 111.0489 104.6231 109.7092 110.0535 111.0325 104.7562 110.3996 111.0303 110.1568 110.6644 109.7455 110.2641 105.1145 109.7752 110.377 110.2817 110.916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 9 9 19 19 11 11 11 20 20 12 12 12 21 21 13 13 13 25 25 35 35 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 10 10 1 1 7 7 1 1 8 8 2 2 7 7 3 3 9 9 4 4 12 12 8 8 22 22 10 10 23 23 15 15 24 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 9 9 10 10 11 11 19 19 19 12 12 20 20 20 13 13 21 21 21 14 14 18 18 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 7 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,21,20,17,15,16,18,8,10,7,14,11,9,13,12,6,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s7;s3s9;s4s12;s5s11s13;s8;s10;s15;s6s16s17;s2;s3;s4;s15;s16;s17;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680375 0.000000 3.047247 5.640145 0.000000 4.967741 4.829867 2.843835 0.000000 5.551267 2.923769 4.786915 2.627534 0.000000 4.798507 6.833741 7.842241 9.480552 9.146608 0.000000 2.349799 2.338059 3.783089 4.171756 3.663652 5.540941 0.000000 2.347289 2.988476 4.773733 5.593638 5.010848 4.136741 1.449616 0.000000 1.419207 3.658901 2.485696 3.696183 4.141729 5.810275 1.423861 2.296793 0.000000 1.404706 4.333820 4.384121 5.923021 5.934783 3.575939 2.298327 1.430419 2.236499 0.000000 3.663993 1.371358 4.272139 3.658288 2.404523 6.750066 1.401820 2.622216 2.448899 3.688193 0.000000 2.497565 4.266185 1.375266 2.488754 3.716546 7.165243 2.485373 3.645392 1.396894 3.592755 2.900209 0.000000 3.730778 3.771489 2.376538 1.383863 2.411625 8.119610 2.799510 4.213650 2.380928 4.579372 2.470915 1.414653 0.000000 4.175016 2.502195 3.692490 2.329257 1.376684 7.944641 2.405133 3.824862 2.765221 4.616829 1.414956 2.471532 1.415555 0.000000 3.644407 3.176534 6.161355 6.772476 5.764261 3.694448 2.622216 1.392042 3.678647 2.437695 3.397236 4.998250 5.412866 4.769100 0.000000 2.466279 5.469925 5.505918 7.274848 7.294963 2.337221 3.636269 2.483935 3.579445 1.384134 4.996103 4.885591 5.946651 5.991862 2.887497 0.000000 4.161290 4.565522 7.015474 7.987086 7.145313 2.428905 3.820495 2.400063 4.610765 2.765786 4.759145 5.997455 6.609484 6.098455 1.398765 2.484955 0.000000 3.684369 5.503847 6.717648 8.174698 7.775442 1.371203 4.178402 2.766053 4.543391 2.347590 5.379155 5.924633 6.803744 6.579442 2.429368 1.407939 1.409339 0.000000 6.014342 1.453597 6.502462 5.052853 2.599355 8.227868 3.669887 4.440812 4.858597 5.772314 2.411096 5.173431 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0.56840 0.90289 0.94453 0.83184 0.12108 0.18406 0.25013 1.17427 0.81413 0.74109 0.53115 0.93306 0.89634 0.82997 0.18209 0.05102 0.28316 1.17443 0.81401 0.77779 0.29967 0.78960 0.94033 0.81549 -0.04450 -0.10071 0.19281 1.17434 0.81417 0.75456 0.67568 0.90145 0.76664 0.97480 0.13386 0.10135 0.20279 1.17434 0.81418 0.75398 0.68321 0.88648 0.77994 0.97825 0.13551 0.11029 0.19940 1.17434 0.81426 0.75132 0.68404 0.89306 0.90636 0.84655 0.15893 0.15935 0.13380 0.51274 0.21217 0.51040 0.21094 0.51813 0.25809 0.46027 0.15559 0.51509 0.24738 0.51477 0.24578 0.51853 0.26458 0.51725 0.25846 0.51494 0.24197 0.51555 0.24644 0.51850 0.26609 0.51745 0.25840 0.50780 0.21442 0.48318 0.16128 -0.7841 0.5276 -1.0243 1.3937 -97.1390 -109.3007 -124.2828 8.6980 5.5622 2.6672 13.1019 0.9401 -14.0420 8.6980 5.5622 2.6672 48.3603 -4.6033 17.7752 -21.5355 52.3061 -14.4005 -10.4200 -1.7456 7.9355 -7.5083 -4437.7846 -2302.0691 -220.6566 384.5225 139.6767 153.1891 -137.5287 71.0047 -180.5483 -1408.7570 -1037.1633 -471.8039 -56.0335 30.3605 31.3754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,21,20,17,15,16,18,8,10,7,14,11,9,13,12,6,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s7;s3s9;s4s12;s5s11s13;s8;s10;s15;s6s16s17;s2;s3;s4;s15;s16;s17;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742927 0.000000 3.081290 5.726396 0.000000 5.012700 4.887663 2.878638 0.000000 5.607897 2.972352 4.841530 2.639165 0.000000 4.884585 6.964738 7.960701 9.618183 9.298818 0.000000 2.349401 2.402239 3.814153 4.206582 3.719814 5.639942 0.000000 2.345046 3.048213 4.810944 5.637822 5.073709 4.226981 1.457805 0.000000 1.429154 3.719150 2.515335 3.729045 4.189013 5.913458 1.422228 2.305615 0.000000 1.418747 4.396091 4.434504 5.981602 6.004028 3.652834 2.309954 1.425988 2.262168 0.000000 3.684417 1.402396 4.326454 3.703787 2.459769 6.849842 1.416045 2.633988 2.467787 3.710255 0.000000 2.523842 4.324751 1.402930 2.506889 3.748432 7.281086 2.494798 3.666582 1.409620 3.632504 2.926015 0.000000 3.750260 3.799668 2.420988 1.417261 2.423881 8.224512 2.797317 4.221736 2.386142 4.606483 2.478596 1.419866 0.000000 4.203609 2.512846 3.752687 2.375129 1.405040 8.051640 2.414836 3.838839 2.786139 4.647697 1.417518 2.498305 1.428521 0.000000 3.659777 3.234420 6.220054 6.837408 5.844614 3.762509 2.652749 1.412967 3.708552 2.439870 3.420893 5.040382 5.439705 4.796060 0.000000 2.492858 5.540052 5.565592 7.346212 7.376690 2.395295 3.661877 2.496362 3.617170 1.396699 5.028968 4.938050 5.987047 6.034353 2.889732 0.000000 4.184200 4.634781 7.080129 8.062946 7.237645 2.477920 3.860578 2.431464 4.650859 2.774171 4.795620 6.050216 6.648453 6.138759 1.411420 2.480455 0.000000 3.729204 5.602723 6.799366 8.274008 7.891345 1.407582 4.240438 2.819796 4.607509 2.382359 5.442839 6.001268 6.869567 6.648950 2.464307 1.414837 1.424294 0.000000 5.995153 1.480014 6.613751 5.251590 2.913269 8.169378 3.671406 4.372728 4.880084 5.709510 2.473414 5.251407 4.450356 3.058825 4.435255 6.840633 5.786395 6.839777 0.000000 2.968779 6.575911 1.479140 4.217586 6.080374 7.568034 4.411491 5.077408 3.025088 4.352002 5.217288 2.459336 3.688590 4.898902 6.462515 5.226473 7.091896 6.563748 7.500693 0.000000 5.528536 5.989073 2.975334 1.484781 3.774269 10.256842 5.120622 6.478417 4.423866 6.635079 4.790904 3.116545 2.467894 3.543723 7.733641 7.935510 8.884043 8.964928 6.492775 4.370496 0.000000 4.520739 2.672438 6.775559 6.950866 5.550161 4.659324 2.992711 2.176088 4.281140 3.436000 3.299749 5.486493 5.615139 4.716152 1.092435 3.982125 2.186235 3.460059 3.709263 7.179770 7.929536 0.000000 2.813639 6.538140 5.706267 7.824738 8.158528 2.614779 4.498259 3.494396 4.155642 2.194798 5.904177 5.336282 6.534662 6.778941 3.981227 1.091568 3.469338 2.185510 7.840470 5.133459 8.289190 5.073610 0.000000 5.281549 5.175160 8.155128 9.001974 7.960143 2.724761 4.800488 3.428361 5.699711 3.871616 5.574188 7.086654 7.596970 6.964207 2.175381 3.464925 1.097629 2.185863 6.192350 8.183724 9.857730 2.520124 4.363334 0.000000 5.955257 3.939938 4.637071 2.015072 0.999741 9.985645 4.347895 5.770782 4.529707 6.548488 3.247523 3.779867 2.360975 1.934118 6.667981 7.942148 8.037094 8.582880 3.868241 5.940270 3.086795 6.459057 8.638920 8.815547 0.000000 5.990907 2.133196 6.558144 5.279971 3.219918 8.218711 3.810686 4.501813 4.912451 5.750141 2.765174 5.249386 4.513363 3.266921 4.628308 6.865167 5.926134 6.907937 1.106627 7.309311 6.650320 4.008009 7.828787 6.359787 4.055248 0.000000 6.481632 2.138244 6.632489 4.838268 2.265493 9.073265 4.181246 5.109571 5.228789 6.384157 2.807554 5.334883 4.293546 2.898287 5.333551 7.601456 6.718080 7.714510 1.100673 7.677760 6.019175 4.656338 8.562635 7.170168 3.164688 1.804898 0.000000 6.703595 2.055369 7.605517 6.319094 3.910577 8.257196 4.389621 4.814454 5.707531 6.219282 3.339018 6.221119 5.488503 4.087257 4.551203 7.216818 5.799704 7.002755 1.100708 8.454946 7.515062 3.633068 8.266872 6.013656 4.872410 1.808737 1.814569 0.000000 4.004387 7.576208 2.056139 4.640666 6.801465 8.495810 5.466670 6.162100 4.072366 5.395516 6.195149 3.329469 4.405978 5.726240 7.549807 6.189670 8.151765 7.559151 8.455982 1.100341 4.524922 8.269191 5.980744 9.245898 6.526241 8.259919 8.553070 9.440224 0.000000 3.138713 6.456028 2.133191 4.385894 6.063256 7.508404 4.382130 5.014249 3.148107 4.370680 5.151831 2.721597 3.823910 4.900646 6.342031 5.236051 6.975367 6.500288 7.253547 1.105679 4.846133 7.029137 5.203739 8.039690 5.964516 6.907155 7.502725 8.209166 1.808798 0.000000 2.377408 6.630333 2.138259 4.959949 6.562062 6.711855 4.301610 4.684851 2.919175 3.721929 5.338783 2.819002 4.205834 5.272676 6.023944 4.411851 6.481985 5.800328 7.711216 1.101998 5.076133 6.853385 4.192064 7.575608 6.551249 7.589899 7.990878 8.584114 1.811345 1.805607 0.000000 5.634876 5.812833 3.484160 2.137076 3.742284 10.165960 5.094170 6.404832 4.536933 6.633078 4.719390 3.422696 2.753412 3.570216 7.587604 7.916892 8.739733 8.876333 6.409604 4.935977 1.106544 7.738722 8.314391 9.676423 3.189121 6.748128 5.895564 7.354404 5.166557 5.524384 5.457036 0.000000 6.570146 6.765046 3.878694 2.065915 4.233775 11.320760 6.097560 7.489818 5.448549 7.684708 5.639414 4.111638 3.348210 4.297504 8.723167 8.994380 9.907694 10.020172 7.084409 5.171395 1.100567 8.862057 9.342820 10.867957 3.368787 7.198019 6.493984 8.113823 5.179620 5.571153 5.976350 1.812118 0.000000 5.127596 6.475216 2.281613 2.126608 4.596087 9.957409 5.204564 6.453911 4.240883 6.371419 5.168824 2.893310 2.770151 4.079768 7.791949 7.588787 8.827693 8.733498 7.125720 3.553986 1.100850 8.134063 7.807077 9.853552 4.005114 7.219785 6.783664 8.155190 3.554741 4.167276 4.272059 1.811301 1.813330 0.000000 5.681986 7.162338 8.761883 10.238801 9.692525 0.989031 6.137626 4.684393 6.590953 4.364538 7.235216 7.986339 8.828537 8.516404 3.931583 3.237687 2.528521 1.985137 8.295216 8.442580 10.934805 4.659900 3.586274 2.350721 10.442280 8.371470 9.243749 8.252434 9.399364 8.349904 7.622126 10.806658 11.993567 10.705271 0.000000 0.4855703 0.2118136 0.1508923 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10356 LenP2D= 33341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.53D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.74219223910 -1029.79974965070 -0.057557411602 -1029.94848515865 -0.148735507942 -1029.97304707065 -0.024561912010 -1029.99633910789 -0.023292037235 -1029.99886919060 -0.002530082713 -1029.99901871834 -0.000149527739 -1029.99903272318 -0.000014004839 -1029.99903593281 -0.000003209632 -1029.99900834602 0.000027586789 -1029.99901089445 -0.000002548426 -1029.99900964178 0.000001252671 -1029.99901116732 -0.000001525545 -1029.99901120336 -0.000000036034 -1029.99901120382 -0.000000000461 -1029.99901120382 0.000000000001 -1029.99901120384 -0.000000000022 -1029.99901120385 -0.000000000006 -1029.99901120 18 1.026335925450e+03 -5.801968340948e+03 2.050054662846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08482941e-01 2.07564206e-01 -4.03006811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 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 1 1 0.005527246 0.000531614 -0.000354828 0.008025563 0.005174679 -0.000134217 -0.006315611 -0.006673849 0.002522376 -0.006257965 0.002835516 0.006209333 -0.033683637 0.009929706 0.001300438 0.030204924 -0.008828778 -0.002418843 -0.003156485 -0.014519222 -0.001486479 -0.012140751 -0.010456202 -0.000713829 -0.002000129 0.006534161 0.000295818 0.000217356 0.004597307 0.000537865 -0.000745330 -0.015261257 -0.002806557 -0.002910619 0.012789677 0.000428144 0.018030879 0.007834286 0.002761045 0.015651641 -0.004798137 0.000322523 0.001294046 0.013999763 0.001665080 -0.002927915 0.003352509 0.000661248 -0.001878205 0.000170117 0.000160393 -0.004862282 -0.001325218 0.000007496 0.009725673 0.011702477 0.000522543 -0.009517947 -0.010256398 0.000617767 -0.014968209 -0.005464695 0.007140169 0.000009142 0.000277432 -0.000002497 0.001825621 -0.003907982 -0.000593499 0.007251152 0.004323717 0.000249837 0.011212107 -0.000934878 0.001034896 -0.002895756 0.003924289 0.002550949 -0.002821088 0.004829428 -0.000162953 -0.002134814 0.008210178 0.001551511 0.003320959 -0.007741005 -0.001359473 0.003486459 -0.003869182 0.001171250 0.003642307 -0.003206838 -0.003173469 -0.000090232 0.001133058 -0.009337194 -0.006560701 -0.003258843 -0.005932970 -0.001989536 -0.000474017 -0.003117202 -0.001567865 -0.001173412 -0.000116672 0.033683637 0.007445373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.01517408790 -1030.01522712105 -0.000053033144 -1030.01522721636 -0.000000095307 -1030.01524019692 -0.000012980559 -1030.01523998000 0.000000216914 -1030.01524080915 -0.000000829149 -1030.01524237918 -0.000001570032 -1030.01524246655 -0.000000087367 -1030.01524246683 -0.000000000284 -1030.01524246696 -0.000000000126 -1030.01524246694 0.000000000018 -1030.01524246698 -0.000000000038 -1030.01524247 12 1.025329680823e+03 -5.753591966459e+03 2.026427889503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.822593 -18.798649 -18.795034 -18.794426 -18.786711 -18.784196 -9.973906 -9.972001 -9.967003 -9.965930 -9.965464 -9.964115 -9.964012 -9.944864 -9.944730 -9.934868 -9.919250 -9.916031 -9.912499 -9.910641 -9.909553 -1.008959 -0.984104 -0.972477 -0.966925 -0.956204 -0.945903 -0.786742 -0.779545 -0.716751 -0.694343 -0.678724 -0.670782 -0.648865 -0.633138 -0.610883 -0.575649 -0.569599 -0.554653 -0.529512 -0.506872 -0.497019 -0.472487 -0.462631 -0.458720 -0.444662 -0.429381 -0.423467 -0.416763 -0.404632 -0.402967 -0.400926 -0.393105 -0.390561 -0.387792 -0.384846 -0.375607 -0.355826 -0.353391 -0.346489 -0.342950 -0.323249 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1.763934 1.664071 1.698282 1.555611 1.839881 1.747337 1.668215 1.631085 1.305025 1.628727 1.464923 1.403125 1.286076 1.264883 1.380699 1.403839 1.313712 1.371436 1.370866 1.725496 1.555934 1.610263 2.195774 2.257072 1.542210 1.984801 1.975044 1.889428 1.712417 2.053016 2.004643 2.208889 1.942929 1.550383 1.921246 1.821930 1.977601 1.665132 1.659204 1.996802 2.048270 1.921711 1.707484 1.803215 2.005311 2.136869 1.886501 1.760123 1.891299 1.643810 1.474814 1.630910 1.445941 1.766763 1.482925 1.874425 2.002900 1.778459 1.758351 1.508138 1.477113 1.236996 1.422066 1.452783 1.549193 2.422975 1.855961 1.556452 2.352746 1.057434 1.274287 1.391019 1.532359 1.646762 1.473028 1.479097 1.559133 1.879861 1.341682 1.649517 1.417138 1.996975 1.780808 1.683094 1.987133 1.539833 1.969335 1.589898 1.634772 1.568886 1.834799 2.177204 2.050478 1.632443 1.790857 2.086330 2.768998 2.271874 2.020308 1.937559 2.260658 1.779992 1.704288 2.194709 1.905187 2.048111 1.808360 1.915464 1.747215 1.851340 1.811173 2.010037 2.493246 2.295647 2.760466 2.266501 2.786349 2.199764 2.737799 2.788843 2.199151 2.584702 2.516772 2.505492 2.414694 2.644626 2.851051 2.467819 2.441270 2.617128 2.683152 2.700917 2.600451 2.641434 2.511478 2.848282 2.909736 2.795441 2.930596 2.698294 2.704903 2.820593 2.826528 2.780427 2.812764 2.622296 2.825994 2.699452 2.581344 2.645642 2.789132 2.652389 2.748212 2.749004 2.864513 2.697380 2.857520 2.701151 2.784409 2.806961 2.823424 2.776999 2.859983 2.837322 2.932715 2.848181 2.872324 3.006487 2.839269 3.129217 2.963685 2.985220 5.229813 5.127374 5.347624 5.272414 5.459299 5.464105 57.409728 57.406934 57.390900 57.395261 57.394948 57.401381 57.408174 57.407124 57.408417 57.402583 57.397530 57.397721 57.399990 57.387649 57.385324 105.845520 105.844969 105.842916 105.843102 105.839512 105.838396 1.025329680823D+03 PT10191.300S 2017-10-10T20:53:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O 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 H H -0.283479 -0.251900 -0.278243 -0.309934 -0.455093 -0.427039 0.258241 0.171874 0.024232 0.231965 0.009376 0.143627 0.046064 0.002241 -0.352542 -0.530778 -0.436291 0.341091 -0.499632 -0.515583 -0.522002 0.275094 0.278663 0.223771 0.384140 0.237531 0.239451 0.216889 0.224290 0.243095 0.238008 0.215403 0.224150 0.277778 0.355541 0.00000 -18.78420 -9.97391 -9.97200 -9.96700 -9.96593 -9.96546 -9.96412 -9.96401 -9.94486 -9.94473 -9.93487 -9.91925 -9.91603 -9.91250 -9.91064 -9.90955 -1.00896 -0.98410 -0.97248 -0.96692 -0.95620 -0.94590 -0.78674 -0.77955 -0.71675 -0.69434 -0.67872 -0.67078 -0.64886 -0.63314 -0.61088 -0.57565 -0.56960 -0.55465 -0.52951 -0.50687 -0.49702 -0.47249 -0.46263 -0.45872 -0.44466 -0.42938 -0.42347 -0.41676 -0.40463 -0.40297 -0.40093 -0.39311 -0.39056 -0.38779 -0.38485 -0.37561 -0.35583 -0.35339 -0.34649 -0.34295 -0.32325 -0.31995 -0.31575 -0.30919 -0.29945 -0.29749 -0.28682 -0.27190 -0.25933 -0.25596 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V -18.82259 -18.79865 -18.79503 -18.79443 -18.78671 -18.78420 -9.97391 -9.97200 -9.96700 -9.96593 -9.96546 -9.96412 -9.96401 -9.94486 -9.94473 -9.93487 -9.91925 -9.91603 -9.91250 -9.91064 -9.90955 -1.00896 -0.98410 -0.97248 -0.96692 -0.95620 -0.94590 -0.78674 -0.77955 -0.71675 -0.69434 -0.67872 -0.67078 -0.64886 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13237 0.85927 0.95040 0.91591 0.97082 1.17610 1.27287 0.19838 0.34739 0.46413 1.13231 0.85942 0.94103 0.90705 1.22946 0.99529 1.20544 0.40909 0.19603 0.40282 1.13231 0.85941 0.94014 0.90880 1.20713 0.95348 1.27161 0.39346 0.16908 0.45308 1.13231 0.85946 0.93685 0.91905 0.99589 1.27984 1.15167 0.23336 0.43553 0.38479 1.13230 0.85945 0.94537 0.90736 1.00284 1.13997 1.31349 0.23014 0.38447 0.53188 1.13231 0.85944 0.94883 0.89937 0.97705 1.16078 1.31542 0.22247 0.38615 0.53139 1.17422 0.81378 0.74392 0.45885 0.90738 0.90414 0.84227 -0.10523 -0.21609 0.22904 1.17425 0.81384 0.74761 0.42478 0.90885 0.90403 0.83174 -0.10589 -0.10234 0.23017 1.17430 0.81378 0.75401 0.39016 0.84675 0.84002 0.88695 -0.03509 0.02410 0.22720 1.17441 0.81375 0.77035 0.33700 0.83508 0.87389 0.83644 -0.07173 0.01246 0.20254 1.17431 0.81390 0.75632 0.34782 0.90865 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0.23211 0.51223 0.26831 0.51398 0.25671 0.50790 0.21675 0.48480 0.16040 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O 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 H H -0.287629 -0.277928 -0.288507 -0.328753 -0.447270 -0.433209 0.247723 0.172954 0.077810 0.215797 -0.008111 0.106364 0.056935 0.032999 -0.353657 -0.506145 -0.400275 0.319994 -0.514299 -0.511951 -0.517194 0.273678 0.274073 0.216720 0.381307 0.214135 0.271207 0.224407 0.229898 0.222814 0.257197 0.219459 0.229311 0.275356 0.354792 0.00000 -1.98205897e-01 1.09533121e-01 2.80608327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5038 0.2784 0.7132 0.9165 -98.0903 -110.7661 -123.0481 11.7840 4.7046 2.8330 12.5445 -0.1313 -12.4133 11.7840 4.7046 2.8330 38.6935 -17.8375 53.4793 -13.3631 51.2704 -14.5113 -15.1864 1.1106 42.2511 -6.7621 -4598.9422 -2279.2911 -297.0085 406.6357 169.5492 143.9662 -109.1753 73.0343 -165.1940 -1442.1217 -1057.0476 -482.5630 -59.4881 0.9203 21.7012 0 -1030.0152425 2.769E-9 3.027E-5 9.3265588,-0.0975914,-9.2289674,8.7610792,3.4977254,2.1062482 C01 [X(C15H14O6)] -0.1982059 0.1095331 0.2806083 @ -0.000038552 0.000027402 0.000007355 0.000073062 0.000041762 -0.000057579 -0.000034544 -0.000043122 -0.000003374 0.000014558 -0.000016700 -0.000063102 0.000043755 -0.000036273 -0.000009968 -0.000014955 0.000018211 0.000008607 -0.000023977 0.000020833 0.000012042 -0.000012318 -0.000003922 -0.000004961 0.000052875 -0.000087820 -0.000013450 0.000023518 0.000040675 0.000013395 -0.000067160 -0.000075359 0.000015032 0.000035817 0.000092477 0.000014143 -0.000064377 -0.000057449 0.000009776 -0.000008914 0.000094090 -0.000003527 0.000020594 -0.000003365 -0.000012395 0.000032548 -0.000033702 -0.000005149 0.000003853 0.000012275 0.000002594 -0.000012086 -0.000005271 -0.000005444 -0.000035225 0.000038803 0.000041731 0.000013669 -0.000002438 0.000017741 0.000056298 0.000049857 0.000060434 -0.000007576 -0.000004193 -0.000003614 -0.000013340 0.000007536 0.000004814 -0.000004342 -0.000009649 -0.000004081 -0.000005360 -0.000007150 -0.000001972 -0.000004761 0.000001459 -0.000014718 0.000011690 -0.000004809 -0.000007611 0.000005830 -0.000007105 -0.000004786 0.000002692 -0.000000733 0.000006206 -0.000006989 -0.000000181 -0.000004982 -0.000008565 -0.000001348 0.000004455 -0.000013191 0.000002610 0.000007458 -0.000003248 -0.000031418 -0.000000237 -0.000017856 -0.000013315 0.000000338 0.000006576 -0.000002666 -0.000005170 276.15689999999984 AuxInfo=1/0/N:19,21,20,17,15,16,18,8,10,7,14,11,9,13,12,6,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s7;s3s9;s4s12;s5s11s13;s8;s10;s15;s6s16s17;s2;s3;s4;s15;s16;s17;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000185310 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:19,21,20,17,15,16,18,8,10,7,14,11,9,13,12,6,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s7;s3s9;s4s12;s5s11s13;s8;s10;s15;s6s16s17;s2;s3;s4;s15;s16;s17;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4237.inp" -scrdir="/scratch/" chk=000185310-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185310 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000049 0.043446 0.010687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.813520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.8191498261 238 560 238 76 76 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,21,20,17,15,16,18,8,10,7,14,11,9,13,12,6,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s7;s3s9;s4s12;s5s11s13;s8;s10;s15;s6s16s17;s2;s3;s4;s15;s16;s17;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742926 0.000000 3.081290 5.726396 0.000000 5.012699 4.887663 2.878638 0.000000 5.607896 2.972352 4.841529 2.639165 0.000000 4.884585 6.964738 7.960701 9.618182 9.298818 0.000000 2.349400 2.402239 3.814152 4.206581 3.719814 5.639942 0.000000 2.345046 3.048214 4.810945 5.637822 5.073709 4.226980 1.457805 0.000000 1.429154 3.719151 2.515335 3.729044 4.189013 5.913458 1.422228 2.305616 0.000000 1.418746 4.396091 4.434505 5.981602 6.004028 3.652834 2.309954 1.425988 2.262168 0.000000 3.684417 1.402396 4.326454 3.703786 2.459769 6.849843 1.416046 2.633989 2.467788 3.710255 0.000000 2.523842 4.324751 1.402930 2.506889 3.748433 7.281086 2.494797 3.666583 1.409620 3.632504 2.926015 0.000000 3.750260 3.799667 2.420988 1.417261 2.423880 8.224513 2.797317 4.221737 2.386142 4.606484 2.478596 1.419867 0.000000 4.203610 2.512846 3.752687 2.375129 1.405039 8.051641 2.414836 3.838840 2.786140 4.647697 1.417517 2.498306 1.428521 0.000000 3.659776 3.234419 6.220055 6.837407 5.844613 3.762510 2.652749 1.412967 3.708553 2.439871 3.420894 5.040382 5.439706 4.796060 0.000000 2.492858 5.540052 5.565592 7.346212 7.376690 2.395295 3.661877 2.496362 3.617171 1.396700 5.028969 4.938050 5.987047 6.034354 2.889733 0.000000 4.184200 4.634781 7.080129 8.062946 7.237645 2.477920 3.860579 2.431463 4.650859 2.774170 4.795620 6.050216 6.648453 6.138759 1.411421 2.480455 0.000000 3.729204 5.602723 6.799367 8.274008 7.891345 1.407582 4.240439 2.819796 4.607510 2.382359 5.442840 6.001268 6.869567 6.648951 2.464308 1.414838 1.424294 0.000000 5.995152 1.480014 6.613751 5.251590 2.913269 8.169378 3.671406 4.372728 4.880084 5.709510 2.473414 5.251407 4.450356 3.058825 4.435255 6.840634 5.786395 6.839777 0.000000 2.968779 6.575911 1.479140 4.217585 6.080373 7.568034 4.411491 5.077408 3.025088 4.352002 5.217288 2.459335 3.688590 4.898903 6.462516 5.226473 7.091896 6.563749 7.500693 0.000000 5.528536 5.989072 2.975334 1.484781 3.774269 10.256842 5.120622 6.478417 4.423866 6.635079 4.790903 3.116546 2.467894 3.543723 7.733641 7.935510 8.884043 8.964928 6.492774 4.370496 0.000000 4.520739 2.672437 6.775559 6.950865 5.550160 4.659325 2.992711 2.176089 4.281141 3.436001 3.299749 5.486493 5.615139 4.716152 1.092435 3.982126 2.186236 3.460060 3.709263 7.179770 7.929536 0.000000 2.813639 6.538140 5.706267 7.824738 8.158527 2.614778 4.498258 3.494395 4.155642 2.194798 5.904177 5.336281 6.534662 6.778941 3.981227 1.091567 3.469337 2.185510 7.840470 5.133459 8.289189 5.073610 0.000000 5.281548 5.175160 8.155128 9.001974 7.960144 2.724761 4.800489 3.428361 5.699712 3.871616 5.574188 7.086654 7.596971 6.964208 2.175382 3.464925 1.097630 2.185863 6.192350 8.183725 9.857730 2.520124 4.363334 0.000000 5.955258 3.939938 4.637071 2.015072 0.999741 9.985646 4.347895 5.770783 4.529707 6.548488 3.247523 3.779867 2.360975 1.934118 6.667981 7.942148 8.037094 8.582881 3.868241 5.940271 3.086796 6.459057 8.638920 8.815548 0.000000 5.990906 2.133196 6.558144 5.279971 3.219919 8.218711 3.810686 4.501813 4.912451 5.750140 2.765174 5.249386 4.513362 3.266921 4.628307 6.865167 5.926134 6.907937 1.106627 7.309311 6.650320 4.008009 7.828786 6.359787 4.055248 0.000000 6.481631 2.138244 6.632489 4.838268 2.265494 9.073265 4.181246 5.109572 5.228790 6.384157 2.807554 5.334883 4.293545 2.898286 5.333550 7.601456 6.718080 7.714510 1.100673 7.677760 6.019175 4.656337 8.562635 7.170168 3.164687 1.804898 0.000000 6.703595 2.055369 7.605517 6.319094 3.910577 8.257197 4.389622 4.814455 5.707531 6.219282 3.339018 6.221119 5.488503 4.087256 4.551203 7.216819 5.799704 7.002756 1.100708 8.454946 7.515061 3.633068 8.266871 6.013656 4.872410 1.808737 1.814569 0.000000 4.004388 7.576208 2.056139 4.640666 6.801465 8.495810 5.466669 6.162101 4.072366 5.395516 6.195149 3.329469 4.405979 5.726241 7.549807 6.189671 8.151765 7.559152 8.455982 1.100341 4.524922 8.269192 5.980745 9.245899 6.526242 8.259919 8.553070 9.440224 0.000000 3.138713 6.456028 2.133191 4.385893 6.063256 7.508404 4.382129 5.014249 3.148106 4.370681 5.151830 2.721597 3.823911 4.900646 6.342031 5.236051 6.975367 6.500288 7.253546 1.105679 4.846133 7.029137 5.203739 8.039690 5.964516 6.907155 7.502724 8.209165 1.808797 0.000000 2.377408 6.630333 2.138259 4.959948 6.562062 6.711854 4.301609 4.684850 2.919175 3.721928 5.338782 2.819001 4.205834 5.272676 6.023944 4.411851 6.481984 5.800328 7.711215 1.101998 5.076133 6.853385 4.192063 7.575607 6.551250 7.589898 7.990878 8.584113 1.811346 1.805607 0.000000 5.634875 5.812833 3.484159 2.137076 3.742283 10.165960 5.094169 6.404831 4.536933 6.633077 4.719389 3.422696 2.753411 3.570216 7.587603 7.916892 8.739733 8.876332 6.409603 4.935976 1.106543 7.738721 8.314391 9.676423 3.189121 6.748128 5.895563 7.354403 5.166556 5.524383 5.457035 0.000000 6.570146 6.765047 3.878694 2.065916 4.233776 11.320761 6.097560 7.489819 5.448549 7.684709 5.639414 4.111639 3.348211 4.297504 8.723168 8.994381 9.907695 10.020173 7.084409 5.171395 1.100567 8.862057 9.342820 10.867958 3.368787 7.198020 6.493984 8.113823 5.179620 5.571152 5.976350 1.812119 0.000000 5.127596 6.475215 2.281612 2.126608 4.596087 9.957410 5.204563 6.453911 4.240883 6.371420 5.168824 2.893310 2.770151 4.079768 7.791949 7.588787 8.827693 8.733498 7.125720 3.553986 1.100850 8.134063 7.807077 9.853552 4.005114 7.219785 6.783664 8.155189 3.554741 4.167276 4.272060 1.811301 1.813330 0.000000 5.681986 7.162338 8.761883 10.238801 9.692524 0.989032 6.137626 4.684393 6.590953 4.364537 7.235216 7.986339 8.828537 8.516404 3.931583 3.237687 2.528521 1.985136 8.295215 8.442580 10.934804 4.659901 3.586274 2.350720 10.442280 8.371469 9.243749 8.252434 9.399365 8.349904 7.622126 10.806657 11.993567 10.705271 0.000000 C15H14O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,21,20,17,15,16,18,8,10,7,14,11,9,13,12,6,5,2,4,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s7;s3s9;s4s12;s5s11s13;s8;s10;s15;s6s16s17;s2;s3;s4;s15;s16;s17;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4855703 0.2118136 0.1508923 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= 11935 NPrTT= 61908 LenC2= 10356 LenP2D= 33341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.53D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.77249727597 -1029.81560026280 -0.043102986830 -1029.96761058923 -0.152010326428 -1029.99297694885 -0.025366359612 -1030.01231442709 -0.019337478243 -1030.01499197409 -0.002677546999 -1030.01517906838 -0.000187094292 -1030.01518974849 -0.000010680115 -1030.01519296206 -0.000003213564 -1030.01527670648 -0.000083744427 -1030.01527882916 -0.000002122673 -1030.01527759794 0.000001231222 -1030.01527909818 -0.000001500241 -1030.01527913196 -0.000000033787 -1030.01527913249 -0.000000000523 -1030.01527913257 -0.000000000086 -1030.01527913255 0.000000000021 -1030.01527913254 0.000000000013 -1030.01527913 18 1.025329370848e+03 -5.753591061710e+03 2.026427261903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.76D+02 1.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.13D+02 1.92D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.07D+00 7.57D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.72D-04 2.45D-03. 83 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 7.83D-08 2.39D-05. 14 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.59D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 5.69D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.389 3.136 213.941 0.526 -0.869 89.476 565.832 -0.750 439.278 -4.868 -4.636 138.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4346.600S 2017-10-10T21:12:56.000+02:00 -18.82259 -18.79864 -18.79503 -18.79445 -18.78672 -18.78419 -9.97391 -9.97203 -9.96702 -9.96593 -9.96548 -9.96414 -9.96403 -9.94486 -9.94473 -9.93486 -9.91926 -9.91603 -9.91251 -9.91065 -9.90956 -1.00896 -0.98411 -0.97248 -0.96693 -0.95621 -0.94591 -0.78675 -0.77955 -0.71675 -0.69435 -0.67873 -0.67078 -0.64887 -0.63314 -0.61089 -0.57565 -0.56960 -0.55466 -0.52952 -0.50688 -0.49702 -0.47249 -0.46263 -0.45873 -0.44466 -0.42938 -0.42347 -0.41676 -0.40464 -0.40297 -0.40093 -0.39311 -0.39056 -0.38779 -0.38485 -0.37561 -0.35583 -0.35339 -0.34649 -0.34295 -0.32325 -0.31995 -0.31576 -0.30919 -0.29945 -0.29750 -0.28683 -0.27191 -0.25934 -0.25596 -0.24000 -0.21916 -0.21065 -0.17850 -0.17017 -0.05486 -0.03247 -0.01606 0.00154 0.00688 0.02807 0.03466 0.05115 0.06893 0.08431 0.08844 0.09625 0.10905 0.11746 0.11982 0.12844 0.13787 0.14493 0.15023 0.15536 0.16190 0.16565 0.17081 0.17457 0.18013 0.18088 0.18891 0.19382 0.19956 0.20346 0.21037 0.21806 0.22089 0.23050 0.23510 0.23867 0.24406 0.25614 0.26671 0.26952 0.27567 0.28428 0.29050 0.29315 0.29671 0.30250 0.30715 0.31288 0.32097 0.32494 0.33422 0.34165 0.34531 0.35333 0.35819 0.36739 0.37893 0.39131 0.39253 0.39903 0.40226 0.41020 0.41449 0.42013 0.42457 0.43556 0.44153 0.45534 0.46393 0.47692 0.48152 0.50209 0.51266 0.52222 0.53218 0.55091 0.55463 0.57133 0.59737 0.60150 0.60956 0.62044 0.63172 0.64753 0.67477 0.69485 0.70176 0.70475 0.70936 0.71751 0.74219 0.76763 0.78949 0.79650 0.81757 0.82874 0.83548 0.84867 0.86452 0.87158 0.87902 0.88826 0.89731 0.91196 0.92517 0.93907 0.95897 0.96755 0.97792 0.98697 1.01051 1.01497 1.03071 1.04082 1.05836 1.06685 1.07398 1.07726 1.09565 1.10410 1.11398 1.12574 1.13347 1.13763 1.16677 1.17684 1.19512 1.20450 1.21421 1.23317 1.24184 1.25313 1.28939 1.34945 1.43677 1.68868 1.72809 1.75278 1.76213 1.80632 1.83084 22.23175 22.43729 22.51291 22.52036 22.52091 22.53524 22.56636 22.57720 22.58500 22.64634 22.68781 22.71222 22.72657 22.78313 22.82968 41.50741 41.52491 41.53877 41.55008 41.57044 41.57866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O 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 H H -0.287643 -0.277908 -0.288429 -0.328893 -0.447331 -0.433212 0.247585 0.173200 0.078076 0.215875 -0.008402 0.106115 0.057312 0.033006 -0.353926 -0.506145 -0.400349 0.319988 -0.514215 -0.511972 -0.517021 0.273706 0.274102 0.216755 0.381295 0.214117 0.271189 0.224379 0.229902 0.222847 0.257215 0.219391 0.229284 0.275310 0.354795 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 20 21 O O O O O O C C C C C C C C C C C C C C C -0.287643 -0.277908 -0.288429 -0.328893 -0.066036 -0.078418 0.247585 0.173200 0.078076 0.215875 -0.008402 0.106115 0.057312 0.033006 -0.080220 -0.232043 -0.183594 0.319988 0.195471 0.197993 0.206964 0.00000 -2.10173491e-01 1.35868630e-01 2.59576813e-01 3.06389144e+02 3.13584343e+00 2.13940597e+02 5.26294076e-01 -8.68590358e-01 8.94758543e+01 -0.0008 -0.0007 -0.0005 3.0306 5.2041 8.4051 42.8288 47.0025 54.8599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8058 46.9927 54.8560 76.3607 96.0938 104.7966 115.2857 122.2179 149.9392 158.1556 168.7885 193.3977 204.0084 224.7172 250.8891 279.3876 291.3298 305.9744 316.1031 325.7238 345.0467 358.6306 369.8514 410.6055 433.6965 441.7517 451.9318 468.3928 498.8022 549.7764 571.3933 583.0494 608.4394 636.4211 651.5456 657.3932 731.3391 736.1261 765.3910 774.8417 801.5482 829.2112 850.0019 861.5946 883.8652 927.1610 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