Gaussian 09 GINC-KIMIK2019 CBGUSER 000286575 EM64L-G09RevD.01 24-Apr-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 280.14559999999983 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,8,9,15,11,13,7,6,4,5,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,12.3,14.3,15.1,16.1/rA:35OOOOOO1O1CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s4s9;s5s10;s2s3s6;s4;s5s7;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10079.inp" -scrdir="/scratch/" chk=000286575.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286575 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 16 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 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 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 7 8 8 8 9 9 10 10 11 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 11 8 13 9 13 11 14 12 15 13 15 9 10 22 11 23 12 24 25 26 27 28 29 30 16 17 18 19 31 20 32 21 33 21 34 35 1.4502 1.4361 1.4525 1.3874 1.4459 1.3961 1.4239 1.446 1.4488 1.3929 1.1885 1.208 1.5538 1.5436 1.1077 1.5482 1.1064 1.5347 1.1144 1.1033 1.1089 1.1059 1.0938 1.0954 1.0967 1.478 1.4052 1.4034 1.3962 1.0938 1.3965 1.0926 1.3995 1.0897 1.3996 1.0894 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 10 8 9 11 12 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 8 8 12 1 1 1 4 4 9 5 5 5 10 10 26 2 2 3 4 4 4 28 28 29 5 5 7 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 13 13 14 15 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 4 9 25 9 25 25 10 26 27 26 27 27 3 6 6 28 29 30 29 30 30 7 16 16 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 110.5495 110.7432 110.4187 114.4632 117.2491 104.1781 109.5751 105.7214 105.6262 116.8575 114.3174 104.7276 108.9364 106.7153 105.0644 116.8945 113.9611 106.3601 107.1319 104.6432 111.9591 112.9741 113.0802 108.6814 107.0761 105.6666 103.7686 113.7138 117.5761 109.5117 102.8532 110.3237 112.2476 111.2581 110.3392 109.788 125.5596 124.6307 109.8943 110.1045 102.5419 111.5678 111.0732 111.3025 120.3373 110.2799 129.382 117.9574 121.6705 120.3716 119.625 119.6787 120.6963 119.6277 119.7349 120.6373 120.0278 119.8942 120.078 120.0521 119.934 120.0139 120.2956 119.8465 119.8579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 11 11 11 10 10 10 13 13 13 8 8 13 13 13 9 9 14 14 14 11 11 11 15 15 15 12 12 2 2 2 10 10 10 22 22 22 2 2 2 9 9 9 22 22 22 3 3 3 8 8 8 23 23 23 1 1 1 8 8 8 24 24 24 5 5 7 7 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 11 11 11 8 8 8 13 13 9 9 9 13 13 11 11 11 14 14 14 12 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 24 4 9 25 9 10 22 3 6 8 11 23 2 6 1 9 25 28 29 30 10 26 27 7 16 3 11 23 3 11 23 3 11 23 1 12 24 1 12 24 1 12 24 1 4 25 1 4 25 1 4 25 5 26 27 5 26 27 5 26 27 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 23.6697 -96.2186 143.4809 88.6616 -22.8499 -148.944 1.6721 -110.953 125.396 -3.5503 178.0828 -2.8318 109.1488 -127.3932 4.0331 -177.5815 68.8786 -177.4184 -48.5 67.4268 -55.8552 -174.3938 81.6999 -158.7718 -41.0818 -1.3176 178.9691 0.6968 -114.0263 118.522 116.1321 1.4091 -126.0426 -115.4835 129.7935 2.3418 97.1021 -146.1939 -17.1414 -14.5763 102.1276 -128.8199 -144.4559 -27.7519 101.3006 -99.3503 145.7984 19.278 12.407 -102.4442 131.0354 141.6227 26.7715 -99.7489 168.3601 54.7857 -69.4151 52.1225 -61.4519 174.3474 -76.8743 169.5513 45.3506 171.1314 -9.1278 -8.5485 171.1923 179.9094 -0.0475 0.1651 -179.7919 -179.8399 0.0755 -0.1052 179.8102 -0.098 179.8999 179.8586 -0.1436 -0.0216 179.9838 -179.9363 0.0692 -0.0281 179.9883 179.974 -0.0095 0.0885 -179.9279 -179.917 0.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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= 10175 LenP2D= 32521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00389 0.00575 0.00999 0.01038 0.01079 0.01378 0.01494 0.01734 0.01791 0.02036 0.02075 0.02090 0.02095 0.02105 0.02109 0.02114 0.02120 0.02804 0.03733 0.04002 0.04429 0.05290 0.05344 0.05540 0.05740 0.06005 0.06171 0.06438 0.07033 0.07199 0.07895 0.08689 0.08949 0.09300 0.10083 0.10579 0.11417 0.13534 0.14047 0.14988 0.15933 0.15990 0.16000 0.16000 0.16002 0.16006 0.16054 0.16203 0.17725 0.19781 0.20525 0.22000 0.22005 0.23054 0.23491 0.24004 0.24996 0.25022 0.25164 0.25272 0.25662 0.26424 0.27298 0.28244 0.28998 0.32174 0.32758 0.32868 0.33017 0.33043 0.33325 0.34049 0.34189 0.34296 0.34382 0.34503 0.34602 0.34745 0.34853 0.34905 0.35823 0.36069 0.37685 0.38177 0.38597 0.39304 0.41408 0.41771 0.42294 0.42656 0.45131 0.45625 0.45827 0.46235 0.46628 0.47641 0.91809 1.08633 RFO step: Lambda=-1.27277463D-07. 1 2 0.00110203 0.00000069 0.00000048 0.00000030 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 A61 A62 A63 A64 A65 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 D87 D88 D89 D90 D91 2.81315 2.77576 2.80476 2.66611 2.79110 2.67906 2.73891 2.78710 2.80638 2.66875 2.31741 2.37084 2.95805 2.91439 2.07757 2.91290 2.07538 2.91655 2.08178 2.08929 2.07987 2.08391 2.09373 2.08820 2.07859 2.81085 2.68364 2.68294 2.66279 2.06917 2.66531 2.06618 2.67529 2.06938 2.67487 2.06964 2.07057 1.87961 1.93145 1.92771 1.97318 2.01950 1.82090 1.93442 1.87384 1.84387 2.01092 1.97443 1.83024 1.92849 1.89316 1.83784 2.01533 1.95445 1.83551 1.92039 1.86009 1.97390 1.94305 1.92542 1.97274 1.84982 1.85005 1.84945 1.95502 1.98679 1.91623 1.83634 1.91791 1.95074 1.90493 1.93682 1.91325 2.19019 2.17961 1.92767 1.93551 1.84605 1.91204 1.91639 1.92541 2.12995 1.95824 2.19499 2.05452 2.13436 2.09430 2.09403 2.07185 2.11730 2.09040 2.08390 2.10887 2.09439 2.09324 2.09556 2.09718 2.09204 2.09397 2.09607 2.09378 2.09334 0.55386 -1.57722 2.61833 1.46646 -0.55182 -2.66882 0.02539 -1.95152 2.16734 -0.04566 3.11323 -0.03017 1.94200 -2.19263 0.04764 -3.11113 1.19630 -3.06839 -0.89225 1.07326 -1.04985 -3.13737 1.50010 -2.68136 -0.59524 -0.01091 3.12605 0.00292 -2.03259 2.08522 2.04357 0.00806 -2.15731 -2.04673 2.20095 0.03558 1.63136 -2.55581 -0.37635 -0.33096 1.76506 -2.33867 -2.54616 -0.45014 1.72931 -1.64377 2.53896 0.38266 0.32353 -1.77692 2.34996 2.52690 0.42645 -1.72985 -3.12199 1.13031 -1.01876 1.11441 -0.91648 -3.06555 -1.07457 -3.10546 1.02866 3.11696 -0.02584 -0.02947 3.11091 3.14144 -0.00139 0.00102 3.14138 -3.14112 -0.00347 -0.00076 3.13689 -0.00037 3.14001 -3.14070 -0.00032 -0.00015 3.14125 -3.13774 0.00366 -0.00054 3.14105 -3.14092 0.00068 0.00080 -3.14079 -3.14060 0.00099 -0.00008 0.00002 0.00000 0.00005 0.00000 0.00005 -0.00005 -0.00003 -0.00005 0.00007 0.00016 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00009 -0.00007 -0.00012 0.00008 -0.00014 0.00007 0.00006 -0.00009 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00008 0.00022 -0.00012 0.00038 0.00021 0.00041 -0.00044 -0.00036 -0.00044 0.00003 -0.00014 -0.00069 -0.00054 -0.00069 0.00044 0.00061 -0.00017 -0.00007 -0.00024 -0.00025 -0.00025 -0.00022 0.00147 0.00128 0.00142 -0.00046 -0.00044 0.00067 0.00044 0.00080 0.00064 0.00042 0.00078 0.00043 0.00021 0.00057 -0.00033 -0.00050 -0.00047 -0.00032 -0.00049 -0.00046 -0.00008 -0.00025 -0.00022 -0.00058 -0.00070 -0.00063 -0.00042 -0.00054 -0.00047 -0.00065 -0.00077 -0.00071 -0.00078 -0.00078 -0.00087 -0.00070 -0.00070 -0.00079 -0.00045 -0.00045 -0.00054 0.00008 0.00005 0.00010 0.00007 0.00000 -0.00004 0.00004 0.00000 0.00004 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00003 0.00002 -0.00001 -0.00005 -0.00003 -0.00008 0.00005 0.00009 0.00000 0.00005 2.81289 2.77581 2.80473 2.66623 2.79109 2.67917 2.73877 2.78702 2.80625 2.66890 2.31754 2.37079 2.95801 2.91453 2.07756 2.91299 2.07539 2.91669 2.08180 2.08935 2.07991 2.08389 2.09378 2.08824 2.07859 2.81093 2.68363 2.68291 2.66283 2.06917 2.66533 2.06616 2.67532 2.06938 2.67487 2.06965 2.07058 1.87965 1.93141 1.92764 1.97320 2.01931 1.82094 1.93442 1.87406 1.84379 2.01081 1.97437 1.83030 1.92865 1.89327 1.83788 2.01525 1.95419 1.83555 1.92026 1.86031 1.97383 1.94276 1.92566 1.97279 1.84982 1.85009 1.84957 1.95500 1.98660 1.91617 1.83645 1.91780 1.95055 1.90504 1.93692 1.91326 2.19017 2.17963 1.92774 1.93560 1.84617 1.91195 1.91632 1.92528 2.13002 1.95810 2.19505 2.05457 2.13427 2.09434 2.09400 2.07187 2.11731 2.09040 2.08392 2.10886 2.09440 2.09321 2.09557 2.09718 2.09203 2.09398 2.09606 2.09379 2.09334 0.55395 -1.57700 2.61821 1.46683 -0.55161 -2.66841 0.02495 -1.95188 2.16690 -0.04564 3.11309 -0.03086 1.94145 -2.19332 0.04808 -3.11052 1.19613 -3.06846 -0.89249 1.07300 -1.05010 -3.13759 1.50157 -2.68008 -0.59382 -0.01137 3.12561 0.00358 -2.03215 2.08603 2.04421 0.00848 -2.15653 -2.04629 2.20116 0.03615 1.63103 -2.55631 -0.37682 -0.33128 1.76457 -2.33913 -2.54624 -0.45040 1.72909 -1.64435 2.53826 0.38202 0.32312 -1.77745 2.34949 2.52625 0.42568 -1.73056 -3.12277 1.12953 -1.01963 1.11371 -0.91718 -3.06634 -1.07502 -3.10591 1.02812 3.11704 -0.02580 -0.02937 3.11098 3.14144 -0.00143 0.00106 3.14138 -3.14108 -0.00345 -0.00076 3.13687 -0.00040 3.14000 -3.14069 -0.00029 -0.00020 3.14125 -3.13777 0.00368 -0.00055 3.14100 -3.14095 0.00060 0.00086 -3.14070 -3.14059 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000020 0.004308 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.745586e-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 7 8 8 8 9 9 10 10 11 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 11 8 13 9 13 11 14 12 15 13 15 9 10 22 11 23 12 24 25 26 27 28 29 30 16 17 18 19 31 20 32 21 33 21 34 35 1.4887 1.4689 1.4842 1.4108 1.477 1.4177 1.4494 1.4749 1.4851 1.4122 1.2263 1.2546 1.5653 1.5422 1.0994 1.5414 1.0982 1.5434 1.1016 1.1056 1.1006 1.1028 1.108 1.105 1.0999 1.4874 1.4201 1.4198 1.4091 1.095 1.4104 1.0934 1.4157 1.0951 1.4155 1.0952 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 10 8 9 11 12 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 8 8 12 1 1 1 4 4 9 5 5 5 10 10 26 2 2 3 4 4 4 28 28 29 5 5 7 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 13 13 14 15 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 4 9 25 9 25 25 10 26 27 26 27 27 3 6 6 28 29 30 29 30 30 7 16 16 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 107.6935 110.6642 110.4499 113.0549 115.7089 104.33 110.834 107.3631 105.6462 115.2175 113.1264 104.8652 110.4942 108.47 105.3006 115.4697 111.9819 105.1671 110.0302 106.5753 113.0962 111.3285 110.3187 113.0295 105.9868 106.0002 105.9659 112.0143 113.8348 109.7916 105.2143 109.8879 111.7692 109.1443 110.9715 109.6209 125.4888 124.8822 110.4472 110.8965 105.7708 109.552 109.8009 110.3177 122.037 112.199 125.7634 117.7153 122.2899 119.9948 119.9791 118.7084 121.3125 119.7712 119.3989 120.8295 119.9995 119.9339 120.0666 120.1593 119.8648 119.9758 120.096 119.9646 119.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 10 10 10 13 13 13 8 8 13 13 13 9 9 14 14 14 11 11 11 15 15 15 12 12 2 2 2 10 10 10 22 22 22 2 2 2 9 9 9 22 22 22 3 3 3 8 8 8 23 23 23 1 1 1 8 8 8 24 24 24 5 5 7 7 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 11 11 11 8 8 8 13 13 9 9 9 13 13 11 11 11 14 14 14 12 12 12 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 24 4 9 25 9 10 22 3 6 8 11 23 2 6 1 9 25 28 29 30 10 26 27 7 16 3 11 23 3 11 23 3 11 23 1 12 24 1 12 24 1 12 24 1 4 25 1 4 25 1 4 25 5 26 27 5 26 27 5 26 27 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 31.7339 -90.3681 150.0193 84.0217 -31.6169 -152.9123 1.4547 -111.8139 124.1796 -2.6163 178.375 -1.7286 111.2681 -125.6285 2.7294 -178.2545 68.5431 -175.8059 -51.1223 61.4931 -60.1521 -179.7583 85.9495 -153.6305 -34.105 -0.6252 179.1096 0.1672 -116.4588 119.4745 117.0878 0.4618 -123.6049 -117.2688 126.1052 2.0385 93.47 -146.4371 -21.5635 -18.9624 101.1305 -133.9958 -145.8843 -25.7914 99.0822 -94.1812 145.4717 21.9247 18.5372 -101.8099 134.6431 144.7809 24.4338 -99.1132 -178.8767 64.7619 -58.3708 63.851 -52.5103 -175.6431 -61.5681 -177.9295 58.9377 178.5885 -1.4808 -1.6885 178.2422 179.991 -0.0796 0.0586 179.9881 -179.9729 -0.1988 -0.0438 179.7304 -0.0211 179.9092 -179.9486 -0.0183 -0.0085 179.9805 -179.7793 0.2097 -0.0312 179.969 -179.9615 0.0387 0.0461 -179.9541 -179.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.14559999999983 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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 1.13234 0.85936 0.94527 0.89171 0.98989 1.16398 1.28372 0.16706 0.36974 0.42174 1.13238 0.85924 0.95319 0.90067 1.08682 1.26464 1.08129 0.26284 0.42753 0.25278 1.13238 0.85925 0.95343 0.89720 1.16884 1.26600 0.99738 0.37151 0.43134 0.14813 1.13232 0.85942 0.94070 0.89611 1.32131 1.09292 1.02913 0.47530 0.30048 0.22316 1.13231 0.85935 0.94199 0.89637 1.03941 1.19420 1.21524 0.21929 0.39314 0.39890 1.13247 0.85919 0.98204 0.80919 1.25939 1.04988 1.10166 0.38128 0.33747 0.22955 1.13243 0.85922 0.97168 0.84032 1.25707 1.07661 1.08148 0.41630 0.25990 0.31272 1.17441 0.81397 0.74996 0.57166 0.92700 0.92376 0.71937 0.10843 0.13815 0.00342 1.17442 0.81392 0.75200 0.57863 0.81481 0.90616 0.84673 0.02798 0.12665 0.12692 1.17444 0.81393 0.75210 0.54983 0.77836 0.82138 0.96037 0.01298 0.06306 0.17104 1.17456 0.81395 0.77081 0.52004 0.89088 0.86351 0.74324 0.18109 0.07971 0.02657 1.17439 0.81406 0.75005 0.62082 0.78165 0.87479 0.94456 0.07442 0.16465 0.16076 1.17446 0.81425 0.80594 0.14628 0.81150 0.81522 0.86650 0.16167 0.12896 0.06219 1.17433 0.81428 0.75238 0.66141 0.96079 0.75353 0.93853 0.18651 0.08073 0.18405 1.17453 0.81380 0.80743 0.19475 0.83785 0.86900 0.78339 0.08644 0.10583 0.12550 1.17430 0.81388 0.75470 0.44651 0.87838 0.86239 0.89387 0.00472 0.01871 -0.07261 1.17438 0.81400 0.75567 0.55109 0.86762 0.87108 0.87917 0.08618 0.16916 0.18526 1.17438 0.81398 0.75549 0.55297 0.89838 0.84735 0.87331 0.16279 0.09268 0.16885 1.17438 0.81413 0.75668 0.51115 0.89166 0.85527 0.87628 0.15330 0.05820 0.12872 1.17438 0.81412 0.75622 0.50834 0.87401 0.86871 0.88081 0.02455 0.15948 0.15975 1.17442 0.81412 0.76050 0.51388 0.88567 0.86441 0.85975 0.13671 0.15774 0.05449 0.50799 0.19660 0.50762 0.19613 0.50500 0.18930 0.51342 0.21927 0.50887 0.23054 0.50825 0.24109 0.51770 0.26167 0.51449 0.24865 0.51540 0.24959 0.51185 0.21902 0.51268 0.21527 0.51754 0.24238 0.51792 0.24471 0.51752 0.24416 -2.3656 -0.3541 5.7695 6.2457 -113.0925 -117.3619 -134.0916 -20.1523 16.2479 2.2999 8.4229 4.1534 -12.5762 -20.1523 16.2479 2.2999 -21.7562 36.5846 193.1457 27.3605 21.3043 75.0483 -21.0981 -15.8327 83.5537 5.7400 -6648.9500 -1536.0681 -1597.7644 161.3399 483.1947 567.5118 199.2588 305.7246 300.7107 -1309.8625 -1527.9728 -502.3799 115.4211 58.1464 109.2423 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 0 280.14559999999983 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,8,9,15,11,13,7,6,4,5,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,12.3,14.3,15.1,16.1/rA:35OOOOOO1O1CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s4s9;s5s10;s2s3s6;s4;s5s7;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.206165 0.000000 3.203081 2.311627 0.000000 2.433914 4.512728 3.615280 0.000000 3.788183 4.038942 5.422727 4.471683 0.000000 4.587464 2.345888 2.345686 5.785076 6.371298 0.000000 4.331144 4.979628 6.623320 5.830011 2.334135 7.101939 0.000000 2.407471 1.484213 2.412054 3.258834 3.040838 3.563976 4.432634 0.000000 2.404326 2.408986 1.476984 2.388671 4.259671 3.557219 5.707831 1.565333 0.000000 1.488655 2.491903 3.427036 3.096480 2.477823 4.497720 3.293501 1.542230 2.476063 0.000000 1.468869 3.414201 2.480263 1.449367 4.442677 4.479882 5.528502 2.469763 1.541438 2.388057 0.000000 2.484348 3.792119 4.675229 3.201271 1.485074 5.950862 2.735828 2.574470 3.423111 1.543372 3.186968 0.000000 3.569103 1.410843 1.417696 4.647675 5.301686 1.226319 6.236446 2.381442 2.377925 3.411485 3.398648 4.815631 0.000000 3.015806 5.733659 4.815876 1.474872 5.295928 6.905269 6.279793 4.536906 3.749208 3.987359 2.439294 3.897233 5.836335 0.000000 4.505169 4.669419 6.371141 5.642167 1.412244 6.946891 1.254593 4.007798 5.367599 3.214482 5.458269 2.453463 6.013128 6.308864 0.000000 5.878946 5.456330 7.344015 6.873335 2.407121 7.713744 2.442897 4.957959 6.401291 4.491558 6.723964 3.772063 6.859326 7.640649 1.487436 0.000000 6.876416 6.425632 8.453111 8.112660 3.710434 8.562059 2.891239 6.124893 7.613757 5.547274 7.873531 4.938554 7.827282 8.788785 2.488777 1.420120 0.000000 6.461262 5.677580 7.462323 7.064607 2.781714 7.927349 3.714084 5.118936 6.490623 5.025663 7.042826 4.266236 7.047744 7.982764 2.546451 1.419752 2.459338 0.000000 8.186505 7.425144 9.515630 9.320260 4.856883 9.502119 4.299379 7.206322 8.714692 6.805216 9.109072 6.196383 8.828423 10.062044 3.790505 2.449914 1.409087 2.833998 0.000000 7.842448 6.790153 8.650304 8.426741 4.192056 8.936406 4.889195 6.375964 7.755795 6.388611 8.403878 5.676648 8.147534 9.368667 3.828061 2.448176 2.830035 1.410421 2.453065 0.000000 8.611165 7.586514 9.605042 9.460093 5.049908 9.673835 5.124903 7.315489 8.778375 7.165838 9.344444 6.506041 8.973136 10.321961 4.313161 2.826542 2.446337 2.449268 1.415704 1.415483 0.000000 3.328397 2.094156 3.185778 3.734389 2.649710 4.238451 4.462020 1.099404 2.263931 2.217891 3.301325 2.665813 3.120401 5.074026 3.743860 4.441235 5.707179 4.336217 6.661779 5.535925 6.590081 0.000000 3.307037 3.199687 2.101285 2.433718 4.596417 4.253660 6.357457 2.266044 1.098242 3.292168 2.202158 3.884171 3.137708 3.879595 5.853996 6.770886 8.073385 6.649004 9.094669 7.861475 9.002646 2.506272 0.000000 2.089344 2.536604 3.957069 4.131348 2.746647 4.462424 2.806448 2.197258 3.326784 1.101631 3.269918 2.185490 3.569535 4.887074 2.988003 4.239251 5.075590 4.999094 6.358961 6.298526 6.885196 2.835858 4.237581 0.000000 2.067659 3.977553 2.572463 2.127046 5.496831 4.483949 6.378511 3.348798 2.230638 3.283304 1.105604 4.205766 3.599410 2.665782 6.431092 7.729988 8.823022 8.103636 10.081870 9.461013 10.368598 4.267063 2.853557 3.986077 0.000000 2.800090 4.221540 4.664565 2.564008 2.067536 6.287355 3.738019 2.797876 3.245229 2.203028 3.001087 1.100622 5.084471 3.330555 3.296089 4.442677 5.714975 4.657379 6.885099 6.038638 7.023177 2.745272 3.417998 3.109744 4.064289 0.000000 2.710164 4.604814 5.444193 3.631615 2.129727 6.660594 2.403906 3.513555 4.252500 2.171264 3.670707 1.102757 5.579912 3.922681 2.573766 4.009787 4.974031 4.758360 6.311451 6.143562 6.808290 3.738619 4.788702 2.504962 4.554225 1.815553 0.000000 3.461774 6.137968 4.876856 2.131791 6.263072 6.952274 7.148808 5.108844 4.088301 4.665093 2.727140 4.836906 5.995382 1.107956 7.248606 8.607350 9.732278 8.973037 11.024851 10.363183 11.310365 5.767840 4.243705 5.499240 2.485454 4.347683 4.858164 0.000000 2.716461 5.759685 5.198304 2.135172 4.979330 7.065680 5.586474 4.609544 4.136205 3.705065 2.722293 3.528097 6.015000 1.105030 5.797553 7.201620 8.239204 7.721164 9.563385 9.122592 9.957858 5.200053 4.486950 4.446340 3.001107 3.208002 3.269879 1.807797 0.000000 3.966116 6.517103 5.624467 2.065662 5.601036 7.800186 6.747437 5.207509 4.452516 4.722001 3.347321 4.325368 6.688990 1.099944 6.673760 7.923053 9.111472 8.153490 10.332699 9.501443 10.508486 5.560459 4.353507 5.674556 3.667653 3.557925 4.345762 1.806409 1.809711 0.000000 6.762045 6.590941 8.604804 8.226128 4.049357 8.644568 2.550691 6.347864 7.812594 5.558520 7.907933 5.038964 7.952435 8.774895 2.661830 2.170148 1.094959 3.442310 2.188186 3.924757 3.447703 6.110784 8.389111 4.942669 8.784643 5.931633 4.873309 9.674255 8.112747 9.166729 0.000000 6.011697 5.256040 6.814343 6.308936 2.417696 7.514699 4.021151 4.526955 5.768773 4.616840 6.393624 3.820308 6.555736 7.304818 2.767909 2.176049 3.445734 1.093374 3.927294 2.182974 3.445297 3.630368 5.793882 4.817621 7.477953 3.995015 4.490759 8.293146 7.171397 7.419754 4.336184 0.000000 9.006236 8.263963 10.408402 10.270137 5.833485 10.257129 4.961745 8.135563 9.660818 7.666029 10.009879 7.107761 9.652919 10.958017 4.661557 3.442595 2.173628 3.929063 1.095067 3.445317 2.181010 7.653258 10.094872 7.122264 10.948766 7.852505 7.127745 11.905502 10.397126 11.254613 2.524618 5.022361 0.000000 8.447501 7.232965 8.971993 8.796819 4.834680 9.314036 5.851436 6.798099 8.084322 7.003141 8.850334 6.292429 8.527461 9.808894 4.716645 3.441115 3.925236 2.174201 3.444864 1.095207 2.179950 5.851761 8.053430 7.027980 9.919420 6.502357 6.863813 10.801751 9.670533 9.871917 5.019959 2.516148 4.349386 0.000000 9.684665 8.521414 10.554561 10.495854 6.118528 10.539464 6.199381 8.308014 9.764007 8.229686 10.389038 7.583982 9.888247 11.380101 5.408784 3.922243 3.438390 3.440690 2.180437 2.179967 1.095701 7.543730 9.948906 7.944237 11.415350 8.067757 7.898497 12.372833 11.035789 11.540995 4.355502 4.350808 2.511605 2.509532 0.000000 0.5201486 0.1490074 0.1294190 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= 229 229 229 229 229 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 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= 10034 LenP2D= 31979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.05D-03 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= 227 227 227 227 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1066.77147947370 -1066.63159378429 0.139885689412 -1067.01258408305 -0.380990298761 -1067.05197734441 -0.039393261357 -1067.12477348333 -0.072796138920 -1067.12911178591 -0.004338302581 -1067.12983021957 -0.000718433661 -1067.12991371560 -0.000083496029 -1067.12992393169 -0.000010216089 -1067.13003115646 -0.000107224769 -1067.13003144237 -0.000000285907 -1067.13003158732 -0.000000144957 -1067.13003181484 -0.000000227517 -1067.13003182761 -0.000000012769 -1067.13003182861 -0.000000001005 -1067.13003182871 -0.000000000098 -1067.13003182876 -0.000000000052 -1067.13003183 17 1.063547608981e+03 -5.895188247182e+03 2.065969122452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.30689997e-01 -1.39326614e-01 2.26988998e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 8 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 0.010680353 -0.016913836 -0.021364164 -0.010978139 0.002580678 -0.011033963 0.014060035 0.004553844 -0.002005800 0.004907949 0.015763252 0.012945291 -0.004424533 0.015559725 0.014011391 0.023814232 0.020408645 -0.060095575 -0.008835093 -0.052138274 -0.047846669 -0.013796770 0.000398373 0.006096736 0.008471572 -0.002881786 0.008682191 -0.008163596 -0.003597189 0.000556823 -0.006168509 0.005786039 0.010030349 0.000252062 -0.004672452 0.008858592 -0.011914796 -0.009853942 0.034061709 -0.005202270 0.001748551 0.008239302 0.003160090 0.042119710 0.036078115 0.001862718 -0.007814918 -0.005327984 -0.002073013 -0.006444072 -0.007661554 0.008320486 0.001924008 0.008763208 -0.007601839 -0.000699990 -0.007729524 0.001225017 0.006015431 0.007664242 -0.008661001 0.008567537 0.001232008 0.004455899 -0.007074993 0.002975902 -0.004158675 -0.008144050 -0.000421044 -0.003577712 0.008051231 0.008238147 0.003995726 0.005279776 0.000424254 0.003322346 -0.003066934 -0.006910158 0.002378766 0.000859880 -0.001757894 0.008042207 -0.005171103 0.000143379 -0.001412421 -0.007274436 -0.001013894 0.002017144 -0.007420917 0.003719748 0.001123616 -0.001166239 -0.000201422 0.000109169 -0.000491949 -0.000253794 -0.002787137 0.000259578 -0.002388665 0.000073230 0.002559885 0.002991091 -0.002517116 0.002390938 0.000299623 0.060095575 0.013320697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.14925644677 -1067.14945899989 -0.000202553113 -1067.14945921663 -0.000000216742 -1067.14951256921 -0.000053352578 -1067.14950992887 0.000002640335 -1067.14951353667 -0.000003607798 -1067.14951343996 0.000000096708 -1067.14951360021 -0.000000160253 -1067.14951360230 -0.000000002088 -1067.14951360253 -0.000000000233 -1067.14951360257 -0.000000000034 -1067.14951360260 -0.000000000030 -1067.14951360 12 1.062388797718e+03 -5.822789674695e+03 2.030512008193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 -18.835000 -18.833657 -18.822949 -18.802128 -18.799671 -18.779399 -18.773997 -10.083154 -10.043045 -10.026101 -10.002879 -10.002057 -9.984581 -9.973045 -9.957983 -9.940644 -9.929932 -9.928995 -9.927133 -9.926485 -9.925765 -1.070809 -1.021752 -1.002793 -0.975122 -0.968295 -0.946921 -0.942886 -0.799276 -0.756441 -0.734131 -0.710865 -0.695491 -0.668890 -0.636755 -0.605180 -0.584492 -0.573683 -0.567362 -0.561271 -0.523664 -0.502818 -0.500286 -0.491599 -0.474275 -0.455850 -0.450570 -0.443418 -0.428012 -0.423932 -0.418629 -0.415921 -0.408732 -0.403880 -0.397694 -0.394361 -0.392935 -0.388939 -0.382636 -0.364037 -0.344682 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0.763354 0.778482 0.790896 0.801420 0.806025 0.826832 0.835655 0.842953 0.874507 0.882454 0.885618 0.896007 0.907408 0.926296 0.941905 0.943760 0.951054 0.963337 0.980635 1.011303 1.017342 1.033125 1.043144 1.049771 1.062662 1.088733 1.102487 1.105059 1.113806 1.128967 1.157247 1.169407 1.182829 1.221765 1.233418 1.255344 1.268698 1.316858 1.347709 1.448651 1.471573 1.579052 1.617964 1.688218 1.713693 1.763687 1.778302 1.799105 22.255672 22.319669 22.387519 22.465175 22.472739 22.505731 22.533345 22.536075 22.571993 22.589913 22.618709 22.647217 22.661663 22.754362 41.453591 41.493172 41.499101 41.504894 41.513999 41.528500 41.545984 29.115472 29.115309 29.115735 29.116991 29.117542 29.117025 29.116872 15.958443 15.956188 15.959606 15.956759 15.957260 15.957443 15.957373 15.958365 15.953656 15.956208 15.954592 15.954567 15.955831 15.955835 2.336426 2.468405 2.346086 2.723604 2.802528 2.699159 2.755272 1.512508 1.860325 1.692123 1.685201 1.623025 1.731232 1.733522 1.780255 1.733802 2.054939 1.533036 1.486588 1.614385 1.347174 1.444537 1.538767 1.474802 1.666798 1.499725 1.560197 1.749051 1.500283 1.686914 1.417066 1.394777 1.758334 1.748302 1.736896 1.331402 1.625470 1.824843 1.490640 1.875977 1.409554 1.878091 1.561678 2.372241 1.722834 1.822019 2.204759 2.351700 2.361875 2.370699 2.483578 2.217356 1.527246 1.232519 2.267545 2.359256 1.810913 1.393112 2.593184 2.320174 1.897537 2.315960 2.091944 2.008054 1.937412 2.705450 1.482937 1.614011 1.500825 1.649199 1.560316 1.894680 2.014825 1.827671 1.240214 1.555569 1.298223 2.217167 1.363305 1.356368 1.473110 1.572363 1.484599 1.859105 1.816471 1.849135 1.302538 1.770583 1.325604 1.686253 1.470959 1.569941 1.713134 1.623820 2.377759 1.486973 1.592178 2.284169 1.740010 1.587900 1.953963 2.065271 1.751222 1.577767 1.925886 1.402254 2.105369 1.535321 1.780508 1.923904 1.748963 1.718098 1.887109 1.694534 1.862835 1.826295 1.649500 1.872705 1.922443 2.141836 1.737031 1.875469 1.815039 2.221368 1.894256 2.039028 2.212038 1.678957 1.954123 1.879796 2.066023 2.740566 2.329390 2.299816 2.064774 2.110227 2.162771 2.197242 3.244438 2.417833 2.050791 2.364244 2.608775 2.913062 2.478710 2.654443 2.543545 2.624042 2.609443 2.599732 2.651043 2.714879 2.682578 2.702604 2.830615 2.768135 2.925061 2.770173 2.866219 2.868602 2.936656 2.864628 2.894357 2.829347 2.883294 2.914143 2.812605 3.032697 2.908246 2.907137 2.894675 2.838897 2.909867 2.748859 2.713994 2.746581 2.867643 2.789836 2.834177 2.712597 3.057296 2.979898 2.945430 2.788553 2.899883 2.865890 3.197359 3.613069 2.916830 4.996664 5.146041 5.074711 5.212350 5.270033 5.290308 5.076629 57.410017 57.396974 57.411301 57.408054 57.403682 57.399207 57.400112 57.404040 57.401561 57.388820 57.378434 57.391055 57.396371 57.380806 105.854463 105.846598 105.844278 105.847011 105.842848 105.843739 105.839819 1.062388797718D+03 PT2861.300S 2018-04-24T17:28:12.000+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 O 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 -0.224820 -0.221357 -0.225460 -0.270832 -0.290210 -0.142138 -0.207722 -0.130140 -0.168206 -0.097495 -0.064347 -0.360144 0.213032 -0.506530 0.201461 0.225139 -0.353607 -0.340177 -0.219773 -0.220374 -0.221686 0.295410 0.296250 0.305697 0.267309 0.260595 0.250665 0.220634 0.236862 0.235011 0.269128 0.272053 0.240089 0.237369 0.238315 0.00000 -18.77940 -18.77400 -10.08315 -10.04305 -10.02610 -10.00288 -10.00206 -9.98458 -9.97304 -9.95798 -9.94064 -9.92993 -9.92899 -9.92713 -9.92649 -9.92577 -1.07081 -1.02175 -1.00279 -0.97512 -0.96830 -0.94692 -0.94289 -0.79928 -0.75644 -0.73413 -0.71087 -0.69549 -0.66889 -0.63676 -0.60518 -0.58449 -0.57368 -0.56736 -0.56127 -0.52366 -0.50282 -0.50029 -0.49160 -0.47428 -0.45585 -0.45057 -0.44342 -0.42801 -0.42393 -0.41863 -0.41592 -0.40873 -0.40388 -0.39769 -0.39436 -0.39293 -0.38894 -0.38264 -0.36404 -0.34468 -0.34018 -0.33339 -0.33208 -0.32876 -0.32403 -0.31357 -0.30490 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1.04314 1.04977 1.06266 1.08873 1.10249 1.10506 1.11381 1.12897 1.15725 1.16941 1.18283 1.22176 1.23342 1.25534 1.26870 1.31686 1.34771 1.44865 1.47157 1.57905 1.61796 1.68822 1.71369 1.76369 1.77830 1.79910 22.25567 22.31967 22.38752 22.46517 22.47274 22.50573 22.53334 22.53608 22.57199 22.58991 22.61871 22.64722 22.66166 22.75436 41.45359 41.49317 41.49910 41.50489 41.51400 41.52850 41.54598 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|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 -18.83500 -18.83366 -18.82295 -18.80213 -18.79967 -18.77940 -18.77400 -10.08315 -10.04305 -10.02610 -10.00288 -10.00206 -9.98458 -9.97304 -9.95798 -9.94064 -9.92993 -9.92899 -9.92713 -9.92649 -9.92577 -1.07081 -1.02175 -1.00279 -0.97512 -0.96830 -0.94692 -0.94289 -0.79928 -0.75644 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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 O 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 1.13246 0.85925 0.95313 0.91270 0.98079 1.16783 1.24403 0.18830 0.38614 0.40878 1.13245 0.85919 0.95698 0.91213 1.07157 1.25553 1.07538 0.27160 0.42934 0.26941 1.13245 0.85920 0.95714 0.90824 1.15305 1.24656 1.00334 0.37148 0.42263 0.18110 1.13239 0.85936 0.94464 0.91044 1.33349 1.05075 1.02833 0.48105 0.28467 0.25515 1.13239 0.85928 0.94703 0.91017 1.01195 1.18836 1.21459 0.21550 0.39830 0.41134 1.13256 0.85911 0.98610 0.83203 1.25465 1.05233 1.06753 0.39259 0.34913 0.24387 1.13253 0.85915 0.97504 0.86172 1.26682 1.05447 1.05463 0.43878 0.25978 0.34246 1.17446 0.81397 0.75031 0.57144 0.90951 0.91617 0.72749 0.08357 0.14116 0.02988 1.17444 0.81393 0.75101 0.57704 0.80868 0.90291 0.84579 0.04630 0.09725 0.12964 1.17447 0.81392 0.75093 0.55469 0.80587 0.78555 0.95823 0.03277 0.04749 0.16992 1.17459 0.81394 0.76714 0.53036 0.86783 0.88064 0.73275 0.18272 0.06729 0.03597 1.17442 0.81407 0.74910 0.63237 0.76670 0.88049 0.94215 0.06526 0.17113 0.15824 1.17458 0.81426 0.80882 0.16812 0.79281 0.79764 0.84783 0.15911 0.13481 0.05865 1.17437 0.81430 0.74952 0.67266 0.96154 0.71232 0.95647 0.19210 0.06721 0.20005 1.17463 0.81383 0.80649 0.23875 0.83184 0.85622 0.75706 0.08345 0.09669 0.13385 1.17434 0.81391 0.75356 0.46781 0.88145 0.87573 0.85722 -0.04127 -0.05295 0.04784 1.17441 0.81402 0.75641 0.56002 0.88230 0.89987 0.81939 0.05919 0.17968 0.19156 1.17441 0.81400 0.75557 0.56271 0.91978 0.86321 0.81973 0.15616 0.07738 0.19234 1.17441 0.81415 0.75644 0.52276 0.90973 0.86905 0.82757 0.13852 0.02795 0.17629 1.17441 0.81415 0.75610 0.52014 0.88550 0.89105 0.82939 -0.00778 0.16793 0.18463 1.17445 0.81415 0.76062 0.52677 0.90396 0.87899 0.80796 0.11812 0.11081 0.12263 0.51226 0.20519 0.51085 0.19770 0.50988 0.18320 0.51160 0.22442 0.51161 0.22797 0.50700 0.23363 0.51174 0.26934 0.51066 0.25166 0.51321 0.24837 0.51025 0.21846 0.51258 0.22188 0.51484 0.24812 0.51505 0.25101 0.51500 0.24928 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 O 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 -0.233420 -0.233586 -0.235189 -0.280270 -0.288921 -0.169889 -0.245385 -0.117963 -0.147004 -0.093833 -0.053238 -0.353919 0.243377 -0.500543 0.207181 0.222369 -0.336855 -0.335290 -0.216882 -0.215521 -0.218453 0.282548 0.291444 0.306923 0.263981 0.260426 0.259367 0.218926 0.237674 0.238420 0.271294 0.265538 0.237039 0.233939 0.235715 0.00000 -9.98877367e-01 -2.27135132e-01 2.32001229e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5389 -0.5773 5.8969 6.4461 -112.2726 -116.1160 -136.0740 -21.3379 18.4026 3.1264 9.2150 5.3715 -14.5865 -21.3379 18.4026 3.1264 -74.0069 22.8925 182.3936 30.0517 8.1537 76.5486 -20.4124 -24.0385 89.1788 4.8135 -7232.0164 -1589.2910 -1456.7902 157.1704 588.5194 506.8983 223.0363 346.6976 330.0225 -1419.1751 -1703.8612 -504.9318 161.8187 92.0899 123.0910 0 -1067.1495136 4.685E-9 3.787E-5 6.8511074,3.993593,-10.8447004,-15.8642126,13.6818508,2.3244323 C01 [X(C14H14O7)] -0.9988774 -0.2271351 2.3200123 @ -0.000079390 0.000034909 0.000013993 -0.000065925 -0.000021066 -0.000001199 0.000049198 -0.000002826 0.000051984 0.000017043 -0.000023405 -0.000035647 0.000090674 0.000045440 0.000031333 0.000058331 0.000037526 -0.000149422 -0.000000778 0.000009332 0.000006086 0.000003073 0.000070182 -0.000029828 0.000006327 0.000011403 -0.000074634 0.000076337 -0.000105016 -0.000027888 -0.000038993 -0.000021239 0.000117554 -0.000071079 -0.000017794 0.000048098 -0.000030142 -0.000032948 0.000110070 -0.000018522 0.000080547 0.000000692 -0.000023868 -0.000080174 -0.000046895 -0.000030304 0.000028742 0.000001679 0.000009794 -0.000016842 -0.000006655 0.000024604 -0.000015483 -0.000005614 -0.000004297 0.000008193 -0.000006906 -0.000008432 0.000006104 -0.000005932 -0.000001613 0.000015315 0.000002331 0.000011493 -0.000013534 0.000017062 -0.000010636 -0.000022467 0.000020727 0.000004854 0.000034683 -0.000010632 0.000023656 0.000007747 -0.000005330 0.000018469 0.000003979 0.000003233 -0.000013602 0.000012183 -0.000006521 0.000011543 -0.000017120 0.000003805 -0.000008977 -0.000019812 0.000008859 -0.000003565 -0.000013250 0.000005696 0.000001524 0.000001330 -0.000001231 -0.000002264 0.000004445 -0.000006302 0.000000884 -0.000001996 -0.000007080 0.000002392 0.000006547 -0.000005189 0.000002189 0.000006367 -0.000010299 280.14559999999983 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,8,9,15,11,13,7,6,4,5,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,12.3,14.3,15.1,16.1/rA:35OOOOOO1O1CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s4s9;s5s10;s2s3s6;s4;s5s7;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000286575 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.14559999999983 0 1 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,8,9,15,11,13,7,6,4,5,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,12.3,14.3,15.1,16.1/rA:35OOOOOO1O1CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s4s9;s5s10;s2s3s6;s4;s5s7;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20276.inp" -scrdir="/scratch/" chk=000286575-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 000286575 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 16 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 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 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| 0.000197 0.000064 0.071915 0.029229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.7393646378 238 560 238 77 77 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 0 280.14559999999983 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,8,9,15,11,13,7,6,4,5,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,12.3,14.3,15.1,16.1/rA:35OOOOOO1O1CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s4s9;s5s10;s2s3s6;s4;s5s7;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.206165 0.000000 3.203081 2.311627 0.000000 2.433914 4.512727 3.615280 0.000000 3.788183 4.038942 5.422726 4.471682 0.000000 4.587464 2.345888 2.345686 5.785076 6.371298 0.000000 4.331144 4.979628 6.623320 5.830010 2.334135 7.101939 0.000000 2.407471 1.484213 2.412055 3.258833 3.040837 3.563976 4.432633 0.000000 2.404326 2.408986 1.476985 2.388671 4.259671 3.557219 5.707831 1.565334 0.000000 1.488655 2.491903 3.427036 3.096480 2.477822 4.497720 3.293501 1.542230 2.476064 0.000000 1.468869 3.414201 2.480264 1.449367 4.442677 4.479882 5.528501 2.469763 1.541438 2.388057 0.000000 2.484349 3.792119 4.675230 3.201271 1.485074 5.950862 2.735828 2.574469 3.423111 1.543373 3.186968 0.000000 3.569103 1.410843 1.417696 4.647675 5.301686 1.226319 6.236446 2.381442 2.377925 3.411485 3.398648 4.815631 0.000000 3.015806 5.733659 4.815876 1.474872 5.295928 6.905269 6.279792 4.536905 3.749207 3.987359 2.439294 3.897234 5.836335 0.000000 4.505170 4.669419 6.371141 5.642166 1.412244 6.946890 1.254594 4.007798 5.367599 3.214482 5.458269 2.453463 6.013127 6.308864 0.000000 5.878947 5.456330 7.344015 6.873335 2.407122 7.713744 2.442897 4.957959 6.401291 4.491558 6.723964 3.772062 6.859325 7.640649 1.487436 0.000000 6.876417 6.425632 8.453111 8.112660 3.710434 8.562059 2.891240 6.124893 7.613757 5.547274 7.873531 4.938554 7.827282 8.788785 2.488777 1.420120 0.000000 6.461263 5.677580 7.462323 7.064606 2.781715 7.927349 3.714085 5.118936 6.490624 5.025663 7.042826 4.266236 7.047744 7.982764 2.546451 1.419753 2.459337 0.000000 8.186505 7.425144 9.515630 9.320259 4.856883 9.502119 4.299379 7.206322 8.714692 6.805215 9.109071 6.196382 8.828423 10.062044 3.790505 2.449913 1.409087 2.833998 0.000000 7.842448 6.790153 8.650303 8.426740 4.192056 8.936406 4.889195 6.375964 7.755795 6.388610 8.403877 5.676647 8.147534 9.368666 3.828060 2.448176 2.830034 1.410420 2.453065 0.000000 8.611165 7.586514 9.605042 9.460092 5.049908 9.673835 5.124903 7.315489 8.778375 7.165838 9.344444 6.506040 8.973135 10.321961 4.313160 2.826542 2.446336 2.449267 1.415703 1.415483 0.000000 3.328398 2.094156 3.185778 3.734389 2.649710 4.238451 4.462020 1.099404 2.263931 2.217892 3.301325 2.665813 3.120400 5.074026 3.743860 4.441235 5.707179 4.336217 6.661779 5.535925 6.590081 0.000000 3.307037 3.199687 2.101285 2.433717 4.596417 4.253660 6.357457 2.266045 1.098242 3.292168 2.202158 3.884171 3.137708 3.879594 5.853996 6.770887 8.073385 6.649004 9.094669 7.861475 9.002646 2.506272 0.000000 2.089345 2.536604 3.957070 4.131348 2.746646 4.462425 2.806448 2.197258 3.326784 1.101631 3.269918 2.185491 3.569535 4.887074 2.988002 4.239251 5.075590 4.999094 6.358961 6.298525 6.885195 2.835858 4.237582 0.000000 2.067658 3.977553 2.572463 2.127047 5.496831 4.483949 6.378510 3.348798 2.230638 3.283304 1.105604 4.205767 3.599410 2.665782 6.431092 7.729988 8.823022 8.103636 10.081869 9.461013 10.368598 4.267063 2.853557 3.986077 0.000000 2.800090 4.221540 4.664565 2.564007 2.067535 6.287354 3.738018 2.797875 3.245229 2.203028 3.001087 1.100622 5.084470 3.330555 3.296088 4.442677 5.714975 4.657379 6.885099 6.038638 7.023177 2.745272 3.417998 3.109744 4.064289 0.000000 2.710164 4.604814 5.444193 3.631615 2.129727 6.660594 2.403905 3.513554 4.252500 2.171264 3.670707 1.102758 5.579912 3.922682 2.573766 4.009787 4.974031 4.758361 6.311451 6.143561 6.808290 3.738620 4.788702 2.504962 4.554225 1.815552 0.000000 3.461773 6.137967 4.876856 2.131792 6.263072 6.952273 7.148807 5.108844 4.088301 4.665093 2.727140 4.836906 5.995382 1.107956 7.248606 8.607350 9.732278 8.973037 11.024850 10.363182 11.310364 5.767840 4.243705 5.499240 2.485454 4.347682 4.858164 0.000000 2.716461 5.759685 5.198305 2.135172 4.979330 7.065680 5.586473 4.609544 4.136205 3.705066 2.722293 3.528098 6.015001 1.105031 5.797554 7.201620 8.239205 7.721164 9.563385 9.122591 9.957858 5.200054 4.486950 4.446341 3.001107 3.208002 3.269879 1.807797 0.000000 3.966116 6.517103 5.624467 2.065662 5.601036 7.800186 6.747436 5.207509 4.452516 4.722001 3.347321 4.325369 6.688990 1.099944 6.673760 7.923053 9.111473 8.153490 10.332698 9.501443 10.508486 5.560460 4.353507 5.674556 3.667653 3.557926 4.345762 1.806409 1.809711 0.000000 6.762046 6.590942 8.604805 8.226128 4.049357 8.644569 2.550692 6.347864 7.812595 5.558520 7.907933 5.038964 7.952436 8.774895 2.661831 2.170149 1.094959 3.442311 2.188187 3.924757 3.447703 6.110784 8.389111 4.942669 8.784644 5.931633 4.873309 9.674255 8.112748 9.166730 0.000000 6.011698 5.256041 6.814344 6.308935 2.417696 7.514699 4.021151 4.526955 5.768774 4.616841 6.393625 3.820307 6.555737 7.304818 2.767909 2.176050 3.445734 1.093374 3.927293 2.182973 3.445297 3.630369 5.793883 4.817621 7.477953 3.995015 4.490759 8.293147 7.171397 7.419754 4.336185 0.000000 9.006236 8.263963 10.408402 10.270136 5.833485 10.257129 4.961745 8.135563 9.660818 7.666029 10.009878 7.107760 9.652918 10.958017 4.661557 3.442595 2.173628 3.929062 1.095067 3.445317 2.181009 7.653258 10.094872 7.122263 10.948766 7.852504 7.127744 11.905502 10.397126 11.254613 2.524618 5.022360 0.000000 8.447502 7.232966 8.971994 8.796819 4.834681 9.314037 5.851437 6.798099 8.084323 7.003142 8.850334 6.292429 8.527462 9.808895 4.716645 3.441115 3.925236 2.174201 3.444864 1.095207 2.179950 5.851762 8.053430 7.027980 9.919420 6.502358 6.863813 10.801752 9.670533 9.871917 5.019960 2.516148 4.349385 0.000000 9.684666 8.521414 10.554562 10.495854 6.118528 10.539464 6.199381 8.308014 9.764007 8.229686 10.389038 7.583981 9.888246 11.380101 5.408784 3.922243 3.438390 3.440690 2.180437 2.179967 1.095701 7.543730 9.948907 7.944237 11.415350 8.067757 7.898497 12.372833 11.035789 11.540995 4.355502 4.350808 2.511604 2.509532 0.000000 C14H14O7 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 0 280.14559999999983 AuxInfo=1/0/N:14,21,19,20,17,18,12,16,10,8,9,15,11,13,7,6,4,5,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,12.3,14.3,15.1,16.1/rA:35OOOOOO1O1CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s8;s1s4s9;s5s10;s2s3s6;s4;s5s7;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s12;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5201486 0.1490074 0.1294190 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= 10034 LenP2D= 31979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.05D-03 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1066.79344420602 -1066.54803762639 0.245406579636 -1067.01560344007 -0.467565813678 -1067.08918401853 -0.073580578461 -1067.14275629265 -0.053572274124 -1067.14822795128 -0.005471658633 -1067.14935227415 -0.001124322866 -1067.14945335226 -0.000101078111 -1067.14946814678 -0.000014794517 -1067.14944869635 0.000019450425 -1067.14945069689 -0.000002000537 -1067.14944969922 0.000000997672 -1067.14945141256 -0.000001713341 -1067.14945150536 -0.000000092806 -1067.14945150986 -0.000000004500 -1067.14945150995 -0.000000000088 -1067.14945151005 -0.000000000096 -1067.14945151006 -0.000000000014 -1067.14945151 18 1.062389011266e+03 -5.822789955545e+03 2.030512128131e+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= 730000000 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= 1.24D-14 1.00D-09 XBig12= 3.20D+02 8.84D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.27D+02 2.55D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.51D-01 9.51D-02. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.91D-04 2.40D-03. 88 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 8.76D-08 2.95D-05. 9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.34D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.16D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.273 -21.591 144.364 -1.380 1.976 145.226 344.576 -43.149 231.817 -2.401 9.855 317.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3455.400S 2018-04-24T17:42:42.000+02:00 -18.83500 -18.83366 -18.82294 -18.80210 -18.79965 -18.77940 -18.77400 -10.08315 -10.04305 -10.02608 -10.00287 -10.00205 -9.98457 -9.97305 -9.95798 -9.94066 -9.92994 -9.92901 -9.92714 -9.92650 -9.92578 -1.07081 -1.02175 -1.00278 -0.97512 -0.96829 -0.94692 -0.94288 -0.79929 -0.75643 -0.73413 -0.71087 -0.69550 -0.66889 -0.63675 -0.60518 -0.58449 -0.57368 -0.56736 -0.56127 -0.52367 -0.50282 -0.50028 -0.49160 -0.47427 -0.45585 -0.45057 -0.44342 -0.42801 -0.42393 -0.41862 -0.41592 -0.40873 -0.40388 -0.39769 -0.39436 -0.39294 -0.38894 -0.38264 -0.36404 -0.34468 -0.34019 -0.33338 -0.33208 -0.32875 -0.32403 -0.31357 -0.30490 -0.28565 -0.27824 -0.27342 -0.26232 -0.25509 -0.24841 -0.24654 -0.24602 -0.24202 -0.09999 -0.05630 -0.03891 -0.02545 -0.00948 0.00852 0.03577 0.05264 0.06125 0.07060 0.07905 0.08378 0.09180 0.09262 0.10034 0.10799 0.11297 0.11433 0.11691 0.12362 0.12541 0.13509 0.14646 0.15082 0.15822 0.16374 0.16570 0.17171 0.17397 0.19111 0.19574 0.20020 0.20832 0.22008 0.22990 0.23370 0.23890 0.24665 0.25237 0.25622 0.25695 0.26443 0.26827 0.27972 0.28896 0.29049 0.30405 0.30882 0.31245 0.31868 0.32828 0.33170 0.33392 0.33650 0.34482 0.35446 0.36120 0.36398 0.36862 0.36932 0.37505 0.37892 0.39156 0.39707 0.40625 0.40740 0.41062 0.41880 0.43220 0.44443 0.45442 0.46769 0.47571 0.48040 0.49436 0.50076 0.51727 0.52709 0.56811 0.57995 0.59468 0.60124 0.60982 0.63239 0.64713 0.66667 0.68160 0.69296 0.70499 0.73843 0.74751 0.75963 0.76336 0.77849 0.79089 0.80143 0.80603 0.82684 0.83567 0.84297 0.87451 0.88246 0.88562 0.89600 0.90740 0.92627 0.94187 0.94376 0.95103 0.96333 0.98065 1.01128 1.01734 1.03310 1.04307 1.04977 1.06264 1.08873 1.10250 1.10502 1.11380 1.12894 1.15722 1.16939 1.18282 1.22177 1.23339 1.25532 1.26867 1.31685 1.34772 1.44866 1.47156 1.57907 1.61798 1.68821 1.71371 1.76373 1.77834 1.79913 22.25566 22.31967 22.38753 22.46517 22.47274 22.50573 22.53335 22.53607 22.57198 22.58992 22.61872 22.64721 22.66165 22.75435 41.45360 41.49318 41.49912 41.50490 41.51400 41.52851 41.54598 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 O 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 -0.233570 -0.233640 -0.235193 -0.280365 -0.288974 -0.169895 -0.245403 -0.117728 -0.147186 -0.093546 -0.052716 -0.353958 0.243391 -0.500699 0.207163 0.222510 -0.336863 -0.335396 -0.216872 -0.215505 -0.218443 0.282421 0.291421 0.306752 0.263866 0.260425 0.259339 0.218964 0.237689 0.238468 0.271252 0.265614 0.237031 0.233928 0.235714 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 O C C C C C C C C C C C C C C -0.233570 -0.233640 -0.235193 -0.280365 -0.288974 -0.169895 -0.245403 0.164694 0.144236 0.213206 0.211151 0.165806 0.243391 0.194422 0.207163 0.222510 -0.065611 -0.069782 0.020160 0.018423 0.017271 0.00000 -1.01699682e+00 -1.80689733e+00 1.46070091e+00 2.20272651e+02 -2.15910297e+01 1.44364313e+02 -1.38022790e+00 1.97558861e+00 1.45225999e+02 -9.5763 -4.5953 -0.0009 -0.0005 -0.0004 5.0211 15.9926 24.0774 32.3091 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 15.7860 24.0725 32.1567 50.9147 60.4990 75.3138 93.5233 120.0625 135.4418 156.2455 162.2528 197.8982 213.6065 240.1267 302.0783 321.3591 329.4005 332.9137 403.0491 419.0205 422.5436 444.6731 488.8537 502.5310 538.1963 613.6421 647.8204 660.1994 661.3124 674.2347 680.1227 700.5586 735.2303 759.6991 793.1937 796.1333 804.2376 839.3887 863.7368 874.4198 892.9282 914.5842 926.3309 954.2833 955.0117 981.8363 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