Gaussian 09 GINC-KIMIK2028 CBGUSER 000230707 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.22919999999976 0 1 AuxInfo=1/0/N:16,14,15,21,22,18,19,12,13,11,9,10,20,17,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;;s9s11;s10s11;s9;s10;s11;s2;s17;s17;s7;s18s20;s19s20;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9558.inp" -scrdir="/scratch/" chk=000230707.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 000230707 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 32 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 2 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 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 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 R38 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 8 17 7 7 20 9 10 12 14 13 15 12 13 16 23 24 25 26 27 28 29 30 31 32 33 18 19 21 34 22 35 21 22 36 37 1.7596 1.4393 1.4351 1.6863 1.3513 1.2222 1.2227 1.4659 1.4189 1.4159 1.3969 1.4883 1.3989 1.4874 1.4033 1.4026 1.49 1.0885 1.0887 1.0987 1.1054 1.1095 1.1077 1.1046 1.0983 1.0996 1.0997 1.1027 1.4072 1.4148 1.3894 1.0953 1.385 1.0887 1.4079 1.4108 1.097 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 2 2 18 17 17 21 17 17 22 7 7 21 18 18 20 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 8 4 8 8 17 6 20 20 9 10 10 12 14 14 13 15 15 13 16 16 11 23 23 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 19 19 21 34 34 22 35 35 21 22 22 20 36 36 20 37 37 104.1328 103.5229 97.9665 118.9153 113.6655 114.8727 123.7648 124.2901 117.8903 117.8195 119.2487 121.7227 119.0285 120.2001 120.761 119.0374 119.9519 121.5864 118.4609 119.4462 120.2575 120.2904 120.5585 119.7833 119.6578 120.8034 119.6482 119.5482 113.3204 111.8563 112.499 106.3461 106.084 106.2119 112.5045 112.7546 113.3966 104.3392 106.5445 106.6396 112.7104 112.6914 110.585 106.9172 106.789 106.7787 123.675 114.5752 121.7136 118.7787 121.3188 119.8914 119.0068 119.2471 121.7452 119.6346 119.4135 120.9518 119.9047 120.6303 119.4646 119.6412 120.9992 119.3594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 12 12 12 8 8 15 15 8 8 8 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 2 2 19 19 2 2 18 18 17 17 34 34 17 17 35 35 7 7 22 22 7 7 21 21 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 8 8 8 8 8 8 17 17 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 17 17 17 9 10 9 10 9 10 18 19 21 22 21 22 12 14 12 14 13 15 13 15 11 23 11 23 25 26 27 25 26 27 11 24 11 24 28 29 30 28 29 30 9 23 9 23 10 24 10 24 31 32 33 31 32 33 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 37 56.552 -68.4343 173.5009 -65.8604 114.0489 43.4398 -136.6509 -174.8339 5.0754 -21.6502 160.5081 0.0696 179.9806 -179.8219 0.0892 -178.9023 1.5443 1.186 -178.3674 178.9279 -0.7586 -1.1626 179.1509 -0.4506 179.7964 179.1105 -0.6425 -177.1824 62.6104 -56.8442 3.2591 -116.9481 123.5973 0.4087 -179.7633 -179.8951 -0.067 -57.2378 60.4383 -178.2421 123.0712 -119.2527 2.0668 -0.3187 179.4346 -179.438 0.3153 0.3402 -179.488 179.4592 -0.369 -151.0244 -29.8992 89.5253 29.8638 150.9889 -89.5866 -178.3918 0.3954 -0.6992 178.088 178.4304 -1.9014 0.5417 -179.79 0.422 -179.8277 -178.383 1.3673 -0.1071 179.7434 -179.7667 0.0838 179.9056 0.1524 -0.004 -179.7572 179.9333 0.0804 -0.1568 179.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11514 LenP2D= 35985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.25D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00324 0.00499 0.00761 0.00820 0.00942 0.01304 0.01555 0.01591 0.01639 0.01707 0.01877 0.01960 0.01995 0.02040 0.02048 0.02064 0.02070 0.02081 0.02085 0.02106 0.02151 0.02169 0.02194 0.02524 0.07165 0.07208 0.07297 0.07344 0.07350 0.07403 0.09594 0.09885 0.12032 0.12924 0.14822 0.15846 0.15930 0.15991 0.15993 0.16000 0.16001 0.16001 0.16002 0.16004 0.16008 0.16019 0.16044 0.16075 0.16116 0.16351 0.18661 0.19673 0.22001 0.22678 0.23293 0.23441 0.23783 0.24140 0.24977 0.24992 0.25048 0.25082 0.25226 0.26613 0.27708 0.28896 0.32317 0.32685 0.32804 0.33070 0.33192 0.33340 0.33408 0.33684 0.33713 0.33721 0.33811 0.33844 0.34006 0.34083 0.34192 0.34543 0.34958 0.34972 0.35037 0.35862 0.39536 0.40317 0.41768 0.43191 0.43572 0.44121 0.44630 0.44880 0.45414 0.45965 0.46660 0.50647 0.52044 0.62988 0.68336 0.88084 0.94415 1.01956 RFO step: Lambda=-6.08641036D-08. 1 2 0.00127033 0.00000080 0.00000059 0.00000004 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 R38 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 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 3.85811 3.06937 3.06104 3.58622 2.61489 2.44214 2.44237 2.79978 2.68706 2.68507 2.67554 2.86633 2.68136 2.86770 2.67476 2.67160 2.86520 2.07156 2.07152 2.08182 2.08648 2.08554 2.08447 2.08586 2.08274 2.08504 2.08558 2.09234 2.69580 2.69295 2.65298 2.06714 2.65384 2.06688 2.67454 2.67377 2.06530 2.06532 1.87325 1.85635 1.68797 2.04927 1.95844 1.99368 1.98317 2.16407 2.05964 2.05947 2.02796 2.07544 2.17978 2.02349 2.17822 2.08147 2.01636 2.20029 2.06646 2.06689 2.10804 2.10808 2.13689 2.05984 2.08645 2.14283 2.05618 2.08417 1.92033 1.93657 1.94468 1.89505 1.89801 1.86760 1.95475 1.95762 1.91266 1.84735 1.89655 1.89238 1.94824 1.94779 1.93090 1.88896 1.87320 1.87138 2.10568 2.07608 2.10086 2.09131 2.07854 2.11333 2.09416 2.07031 2.11865 2.07440 2.07404 2.13474 2.07372 2.12704 2.08242 2.07115 2.12823 2.08374 1.18298 -1.02420 -3.07888 -1.15120 1.99527 0.80078 -2.33594 -3.09457 0.05190 -1.35020 1.82753 -0.00271 -3.14125 3.13995 0.00142 -3.12139 0.02200 0.01499 -3.12480 3.11917 -0.00827 -0.01708 3.13866 -0.00894 3.13746 3.13096 -0.00583 3.06028 0.96272 -1.11637 -0.07946 -2.17701 2.02708 0.01341 -3.12918 -3.14118 -0.00059 -1.04955 1.02480 3.12752 2.10656 -2.10228 0.00045 0.00612 -3.14035 -3.11519 0.02153 -0.00853 3.13408 3.11278 -0.02780 -2.67370 -0.55736 1.52477 0.48865 2.60500 -1.59606 -3.08460 0.05764 0.02034 -3.12061 3.07245 -0.05719 -0.03311 3.12044 0.00134 3.13993 -3.14091 -0.00232 0.02357 -3.12983 -3.13031 -0.00053 3.13398 -0.00469 -0.01078 3.13374 3.13665 0.00655 -0.00178 -3.13188 0.00000 -0.00008 -0.00006 0.00008 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00004 -0.00005 -0.00006 -0.00007 -0.00018 0.00003 -0.00002 0.00019 0.00007 0.00021 -0.00009 0.00005 0.00007 0.00002 -0.00012 -0.00017 0.00143 0.00155 0.00151 0.00164 0.00177 0.00173 0.00017 0.00012 0.00003 -0.00001 -0.00083 -0.00086 -0.00073 -0.00068 -0.00070 -0.00058 -0.00001 0.00005 -0.00004 0.00001 -0.00012 -0.00008 -0.00008 -0.00004 -0.00198 -0.00201 -0.00205 -0.00202 -0.00205 -0.00209 0.00020 0.00022 0.00008 0.00011 -0.00025 -0.00013 -0.00014 -0.00002 0.00002 -0.00007 -0.00001 -0.00009 0.00010 0.00011 -0.00003 -0.00001 -0.00008 0.00001 -0.00007 0.00002 0.00002 0.00000 0.00001 -0.00001 3.85823 3.06921 3.06092 3.58687 2.61483 2.44218 2.44242 2.79975 2.68698 2.68496 2.67553 2.86637 2.68140 2.86772 2.67475 2.67157 2.86518 2.07156 2.07151 2.08180 2.08650 2.08550 2.08448 2.08582 2.08272 2.08501 2.08558 2.09232 2.69580 2.69294 2.65296 2.06715 2.65384 2.06687 2.67455 2.67374 2.06530 2.06532 1.87358 1.85629 1.68747 2.04925 1.95868 1.99361 1.98337 2.16407 2.05964 2.05947 2.02801 2.07531 2.17986 2.02349 2.17823 2.08147 2.01631 2.20034 2.06645 2.06691 2.10801 2.10808 2.13684 2.05986 2.08648 2.14282 2.05621 2.08415 1.92035 1.93637 1.94471 1.89504 1.89805 1.86771 1.95457 1.95764 1.91268 1.84741 1.89655 1.89246 1.94824 1.94776 1.93090 1.88895 1.87325 1.87136 2.10570 2.07605 2.10087 2.09133 2.07856 2.11330 2.09414 2.07035 2.11863 2.07438 2.07401 2.13479 2.07368 2.12707 2.08244 2.07114 2.12823 2.08375 1.18221 -1.02509 -3.07949 -1.15126 1.99506 0.80092 -2.33594 -3.09427 0.05205 -1.35072 1.82712 -0.00275 -3.14130 3.13989 0.00134 -3.12157 0.02203 0.01497 -3.12461 3.11924 -0.00806 -0.01718 3.13871 -0.00887 3.13748 3.13084 -0.00600 3.06171 0.96428 -1.11485 -0.07782 -2.17524 2.02881 0.01358 -3.12906 -3.14115 -0.00061 -1.05039 1.02394 3.12680 2.10587 -2.10298 -0.00013 0.00612 -3.14030 -3.11523 0.02153 -0.00866 3.13400 3.11269 -0.02783 -2.67568 -0.55936 1.52272 0.48663 2.60295 -1.59815 -3.08440 0.05786 0.02042 -3.12050 3.07219 -0.05732 -0.03325 3.12042 0.00136 3.13986 -3.14092 -0.00242 0.02367 -3.12971 -3.13034 -0.00054 3.13390 -0.00468 -0.01085 3.13376 3.13666 0.00655 -0.00177 -3.13188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.005427 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.169576e-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 R38 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 8 17 7 7 20 9 10 12 14 13 15 12 13 16 23 24 25 26 27 28 29 30 31 32 33 18 19 21 34 22 35 21 22 36 37 2.0416 1.6242 1.6198 1.8977 1.3837 1.2923 1.2924 1.4816 1.4219 1.4209 1.4158 1.5168 1.4189 1.5175 1.4154 1.4138 1.5162 1.0962 1.0962 1.1016 1.1041 1.1036 1.1031 1.1038 1.1021 1.1034 1.1036 1.1072 1.4266 1.425 1.4039 1.0939 1.4044 1.0937 1.4153 1.4149 1.0929 1.0929 -DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 2 2 18 17 17 21 17 17 22 7 7 21 18 18 20 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 8 4 8 8 17 6 20 20 9 10 10 12 14 14 13 15 15 13 16 16 11 23 23 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 19 19 21 34 34 22 35 35 21 22 22 20 36 36 20 37 37 107.3296 106.3613 96.7135 117.4148 112.2102 114.2295 113.6272 123.9921 118.009 117.9989 116.1934 118.9138 124.8922 115.9377 124.8028 119.2594 115.5287 126.0672 118.3994 118.4238 120.7816 120.7842 122.4346 118.02 119.5449 122.7754 117.8107 119.4139 110.0267 110.957 111.4219 108.5784 108.7478 107.0056 111.9987 112.1632 109.5874 105.8453 108.6642 108.4253 111.6257 111.6002 110.6322 108.2292 107.3266 107.222 120.6464 118.9507 120.3703 119.8235 119.0914 121.0851 119.9866 118.62 121.3898 118.8542 118.8338 122.3118 118.8155 121.8706 119.3137 118.6683 121.9385 119.3897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 12 12 12 8 8 15 15 8 8 8 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 2 2 19 19 2 2 18 18 17 17 34 34 17 17 35 35 7 7 22 22 7 7 21 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 2 2 8 8 8 8 8 8 17 17 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 17 17 17 9 10 9 10 9 10 18 19 21 22 21 22 12 14 12 14 13 15 13 15 11 23 11 23 25 26 27 25 26 27 11 24 11 24 28 29 30 28 29 30 9 23 9 23 10 24 10 24 31 32 33 31 32 33 21 34 21 34 22 35 22 35 20 36 20 36 20 37 20 37 18 36 18 36 19 37 19 67.7795 -58.6823 -176.407 -65.9591 114.3204 45.8813 -133.8392 -177.3059 2.9736 -77.3609 104.7098 -0.1555 -179.9804 179.906 0.0811 -178.8427 1.2607 0.859 -179.0376 178.7153 -0.4738 -0.9789 179.832 -0.5121 179.7632 179.3907 -0.3341 175.3409 55.16 -63.9632 -4.5525 -124.7335 116.1433 0.7686 -179.289 -179.9765 -0.0341 -60.135 58.7166 179.1939 120.6967 -120.4516 0.0257 0.3508 -179.9285 -178.4872 1.2335 -0.489 179.5694 178.349 -1.5926 -153.1919 -31.9343 87.3627 27.9976 149.2552 -91.4478 -176.7343 3.3025 1.1655 -178.7977 176.0382 -3.2768 -1.8969 178.7881 0.0767 179.9046 -179.961 -0.1331 1.3506 -179.3259 -179.3538 -0.0302 179.5639 -0.2685 -0.6175 179.5501 179.7165 0.3753 -0.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 306.22919999999976 AuxInfo=1/0/N:16,14,15,21,22,18,19,12,13,11,9,10,20,17,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;;s9s11;s10s11;s9;s10;s11;s2;s17;s17;s7;s18s20;s19s20;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.759580 0.000000 1.439311 2.530711 0.000000 1.435085 2.517244 2.475586 0.000000 7.265780 6.266956 6.991198 7.299537 0.000000 7.607365 6.228245 7.666001 7.666850 2.161596 0.000000 6.797460 5.582391 6.717531 6.865096 1.222188 1.222687 0.000000 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1.383738 3.465695 3.360396 5.015335 5.015525 4.277094 4.227314 4.678794 5.191329 6.714830 5.964374 6.361474 4.360261 5.464584 8.139740 0.000000 3.546876 2.441764 3.455786 4.182878 4.176482 4.805829 3.777328 5.031634 5.271153 6.172899 7.555504 6.622045 7.336263 4.579197 6.538563 8.986147 1.426554 0.000000 3.821076 2.419610 4.656446 3.747468 4.804090 4.176093 3.776102 5.098035 5.742333 5.785339 7.494552 6.934546 6.970691 5.635411 5.763283 8.881443 1.425049 2.474155 0.000000 5.385256 4.178012 5.565122 5.387599 2.379807 2.379785 1.481580 6.962776 7.429021 7.859016 9.508592 8.737904 9.095376 6.911946 7.871039 10.931686 2.795532 2.426809 2.425005 0.000000 4.794459 3.715551 4.636152 5.141758 2.773225 3.653535 2.494397 6.381663 6.674074 7.458281 8.937877 8.022859 8.664934 5.953782 7.675117 10.369694 2.449086 1.403897 2.845371 1.415308 0.000000 5.007530 3.702163 5.597099 4.803610 3.652946 2.772433 2.493788 6.437908 7.054074 7.144717 8.887512 8.283485 8.360114 6.801141 7.031915 10.279244 2.450189 2.848511 1.404353 1.414900 2.479080 0.000000 4.989010 5.254325 5.315991 6.328057 11.241380 11.549339 10.741375 3.400443 2.159756 3.952313 2.176085 1.096223 3.426074 2.695729 5.467994 2.754211 6.571890 7.096636 7.615721 9.286720 8.486444 8.924900 0.000000 5.027273 5.939723 6.148252 5.271452 12.149041 11.795299 11.325341 3.396388 3.944329 2.160172 2.173146 3.425432 1.096200 5.460304 2.677147 2.750351 7.208245 8.256938 7.677835 9.882842 9.548472 9.054907 4.334228 0.000000 4.253653 4.171456 4.105835 5.845383 9.422387 10.049491 9.098670 3.487695 2.158422 4.677373 4.009784 2.595362 4.829349 1.101650 6.078183 4.974652 5.244422 5.390920 6.506358 7.714332 6.720837 7.644627 2.291079 5.901802 0.000000 3.007043 2.462293 3.064763 4.564805 7.771370 8.282543 7.364655 2.909827 2.172033 4.265406 4.521756 3.289287 4.879414 1.104116 5.413388 5.782577 3.457374 3.677716 4.737476 5.954899 5.036500 5.855392 3.508134 5.957124 1.791024 0.000000 3.116465 3.630195 2.479829 4.704419 8.546690 9.296013 8.285986 2.970939 2.177480 4.318125 4.493910 3.243676 4.890180 1.103620 5.488676 5.740781 4.548174 4.514502 5.904596 6.920746 5.837513 6.972086 3.425020 5.967288 1.792522 1.774767 0.000000 3.199306 4.041020 4.714094 2.506369 9.408532 8.785179 8.471262 2.975373 4.324274 2.184867 4.519041 4.912363 3.270506 5.470409 1.103054 5.759263 4.876160 6.070400 4.948292 7.139317 7.109590 6.184077 5.990635 3.456212 6.373252 5.436720 5.802359 0.000000 3.174154 4.760258 4.266642 2.518766 9.959590 9.631513 9.176294 2.969869 4.323085 2.187468 4.520762 4.911797 3.271371 5.471891 1.103789 5.771494 5.605903 6.527475 5.961203 7.857300 7.606942 7.134764 5.990425 3.455696 6.398787 5.705856 5.516965 1.760670 0.000000 4.353204 5.487535 5.655967 3.897641 11.120358 10.569294 10.224908 3.492830 4.673118 2.153829 3.984178 4.817826 2.570440 6.068157 1.102137 4.938779 6.491578 7.610886 6.699525 8.874306 8.737962 7.961724 5.888647 2.251087 6.829136 6.327692 6.387417 1.791520 1.789433 0.000000 6.707182 7.450093 7.506081 7.360613 13.803032 13.660258 13.079039 4.835386 4.632985 4.112294 2.179292 3.429988 2.707522 5.943527 5.066706 1.103354 8.819549 9.714076 9.492105 11.601857 11.087689 10.894769 3.759671 2.492473 5.937598 6.671160 6.514582 5.855604 5.727576 4.724884 0.000000 6.696106 7.251734 7.230440 7.697567 13.498281 13.595808 12.893510 4.837124 4.120275 4.629400 2.179193 2.723883 3.416421 5.102621 5.920331 1.103641 8.629611 9.341012 9.493986 11.415712 10.739601 10.873104 2.526774 3.735220 4.803544 5.921714 5.699760 6.654453 6.524840 5.876627 1.788087 0.000000 6.672859 6.918956 7.557548 7.498399 13.250938 13.072288 12.510480 4.805945 4.340118 4.364686 2.169762 3.058939 3.086891 5.481754 5.507289 1.107217 8.285434 9.207571 8.928279 11.043026 10.563574 10.319538 3.157899 3.206484 5.314977 6.038818 6.291942 6.041194 6.349383 5.345659 1.780724 1.779759 0.000000 3.449469 2.674765 2.945457 4.410875 4.852232 5.785419 4.671179 4.810832 4.835070 6.089243 7.249555 6.188779 7.178058 3.920705 6.641731 8.659672 2.179235 1.093883 3.457142 3.430118 2.180207 3.942088 6.563481 8.166216 4.678161 3.115723 3.699256 6.346390 6.586096 7.726098 9.421812 8.898015 8.957340 0.000000 3.923100 2.631455 5.071618 3.653529 5.786568 4.857046 4.673612 4.923981 5.692142 5.371652 7.129516 6.755171 6.498930 5.851000 5.223944 8.459936 2.172605 3.453907 1.093744 3.430516 3.938604 2.183702 7.508235 7.097412 6.715325 5.029901 6.247830 4.301696 5.557440 6.058629 9.007931 9.170033 8.438477 4.342590 0.000000 5.547772 4.622724 5.102214 5.971879 2.423499 3.971024 2.687568 7.147418 7.333391 8.296739 9.689771 8.689559 9.489861 6.454112 8.566150 11.114698 3.453828 2.187610 3.937636 2.170747 1.092908 3.455907 9.075645 10.409411 7.150394 5.585672 6.210092 8.066857 8.427887 9.647140 11.856014 11.406255 11.349879 2.545755 5.031084 0.000000 5.866451 4.603118 6.574063 5.455459 3.971451 2.423711 2.688093 7.233819 7.930174 7.797630 9.607203 9.106261 8.997473 7.781382 7.536974 10.965603 3.454672 3.940825 2.188738 2.171214 3.456526 1.092920 9.782873 9.605507 8.621585 6.840635 7.998412 6.597731 7.669758 8.388254 11.537640 11.624324 10.949117 5.034578 2.552209 4.336678 0.000000 0.7064323 0.1039701 0.0997915 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= 242 242 242 242 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 11327 LenP2D= 35076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.71D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.04542705089 -1407.32308275173 -0.277655700844 -1407.54337993645 -0.220297184717 -1406.19308021941 1.350299717043 -1407.71139812694 -1.518317907539 -1407.76012885313 -0.048730726181 -1407.83749061285 -0.077361759724 -1407.84530296281 -0.007812349959 -1407.85099674906 -0.005693786247 -1407.85266084981 -0.001664100754 -1407.85273014983 -0.000069300024 -1407.85273426444 -0.000004114603 -1407.85277683710 -0.000042572662 -1407.85277678627 0.000000050823 -1407.85277716733 -0.000000381053 -1407.85277732114 -0.000000153810 -1407.85277748084 -0.000000159705 -1407.85277749835 -0.000000017509 -1407.85277749919 -0.000000000840 -1407.85277749933 -0.000000000142 -1407.85277749933 0.000000000003 -1407.85277749929 0.000000000040 -1407.85277750 22 1.404707650850e+03 -7.207573432738e+03 2.442944616670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.29861122e+00 -2.71316659e-01 8.67598976e-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 36 37 16 8 8 8 8 8 7 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 1 -0.029777645 -0.031417176 0.098081099 -0.016082879 -0.007126318 0.046281210 0.042443287 -0.131935298 -0.136016518 0.036078143 0.185688009 -0.045328266 0.046813409 -0.015235298 -0.083090447 0.038342054 0.010667852 0.087945509 -0.067059469 0.003515116 -0.003747182 -0.076128141 -0.014649839 0.036156938 0.010125237 -0.009373769 -0.002626489 0.005099329 0.012692447 -0.002943696 -0.005956772 -0.000618298 0.001219958 -0.000920015 0.004282779 -0.000917845 0.000880850 -0.005100660 0.000279923 0.013568575 -0.022159382 -0.005171289 0.005713275 0.025112451 -0.004848569 -0.013208874 -0.002714670 0.005810401 0.020099716 -0.000954672 0.003938997 -0.003189744 -0.001380730 -0.009909783 -0.005879738 0.001088017 -0.002169871 -0.014072934 0.000983410 -0.000995743 0.015672606 -0.001141767 -0.005211968 0.015913443 -0.000376053 0.008633646 0.000397448 -0.004174269 0.000503558 -0.001697766 0.003725151 -0.000547798 -0.005291947 0.000047455 0.002837651 0.000023538 0.001408360 -0.000690412 -0.001118378 0.001717916 0.004055023 -0.002497638 -0.001238392 -0.000678693 -0.000239032 -0.000197830 -0.000129611 -0.005625026 -0.002556043 0.002339461 -0.000842417 0.003034971 -0.001068699 0.000754366 -0.003175097 -0.000440501 -0.000168708 0.000279571 0.003530367 0.000644603 0.000676825 0.002696904 -0.002189424 0.000586946 0.001771380 -0.000507737 0.000308062 0.002524600 -0.000115595 -0.000289782 -0.002073244 0.185688009 0.033374727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1407.95614566459 -1407.95616440804 -0.000018743448 -1407.95615614749 0.000008260557 -1407.95616461316 -0.000008465675 -1407.95616499158 -0.000000378424 -1407.95616499286 -0.000000001279 -1407.95616502086 -0.000000028000 -1407.95616502220 -0.000000001332 -1407.95616502226 -0.000000000069 -1407.95616502230 -0.000000000032 -1407.95616502229 0.000000000007 -1407.95616502 11 1.402169346798e+03 -7.050044957744e+03 2.366509464450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O 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AuxInfo=1/0/N:16,14,15,21,22,18,19,12,13,11,9,10,20,17,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;;s9s11;s10s11;s9;s10;s11;s2;s17;s17;s7;s18s20;s19s20;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000230707 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.22919999999976 0 1 AuxInfo=1/0/N:16,14,15,21,22,18,19,12,13,11,9,10,20,17,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;;s9s11;s10s11;s9;s10;s11;s2;s17;s17;s7;s18s20;s19s20;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27190.inp" -scrdir="/scratch/" chk=000230707-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230707 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 32 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000231 0.000057 0.108640 0.028194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.217597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.4099966147 258 600 258 84 84 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 37 37 37 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 0 0 306.22919999999976 AuxInfo=1/0/N:16,14,15,21,22,18,19,12,13,11,9,10,20,17,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;;s9s11;s10s11;s9;s10;s11;s2;s17;s17;s7;s18s20;s19s20;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.041627 0.000000 1.624242 2.963430 0.000000 1.619834 2.941985 2.772149 0.000000 7.417596 6.372853 7.222727 7.443425 0.000000 7.545323 6.365296 7.823568 7.231520 2.282131 0.000000 6.805435 5.659300 6.884084 6.694165 1.292322 1.292446 0.000000 1.897747 2.945433 2.927446 2.957774 9.085815 9.121599 8.429671 0.000000 2.829411 3.357293 3.327684 4.213344 9.443193 9.693614 8.898110 1.421933 0.000000 2.868413 3.963215 4.078079 3.258629 10.071394 9.859149 9.304948 1.420881 2.520369 0.000000 4.695467 5.337038 5.496834 5.579460 11.670449 11.634412 10.989757 2.798204 2.481458 2.486744 0.000000 4.140547 4.603390 4.680574 5.362664 10.786802 10.966159 10.212377 2.405746 1.415832 2.856093 1.415422 0.000000 4.165799 5.047334 5.221045 4.677468 11.323596 11.109953 10.558410 2.402075 2.848135 1.418917 1.413750 2.430447 0.000000 3.158778 3.255756 3.070036 4.760009 8.705052 9.258525 8.327385 2.604717 1.516796 3.927452 3.852871 2.530715 4.364179 0.000000 3.260947 4.479488 4.597297 2.848310 10.092788 9.650850 9.238383 2.619284 3.938111 1.517521 3.848801 4.371926 2.522779 5.223565 0.000000 6.211523 6.756985 6.967761 7.056133 13.101118 13.034802 12.411798 4.314231 3.865688 3.869848 1.516198 2.549282 2.547879 5.075533 5.064766 0.000000 2.889196 1.383737 3.465695 3.360396 5.015335 5.015525 4.277093 4.227314 4.678795 5.191328 6.714830 5.964374 6.361474 4.360261 5.464583 8.139740 0.000000 3.546876 2.441763 3.455786 4.182878 4.176482 4.805829 3.777327 5.031634 5.271154 6.172899 7.555504 6.622045 7.336263 4.579197 6.538563 8.986148 1.426555 0.000000 3.821076 2.419609 4.656446 3.747468 4.804090 4.176094 3.776102 5.098035 5.742333 5.785339 7.494551 6.934546 6.970692 5.635411 5.763283 8.881443 1.425048 2.474155 0.000000 5.385256 4.178012 5.565121 5.387600 2.379806 2.379785 1.481580 6.962776 7.429021 7.859016 9.508592 8.737905 9.095376 6.911947 7.871040 10.931687 2.795532 2.426810 2.425005 0.000000 4.794460 3.715550 4.636152 5.141759 2.773225 3.653535 2.494397 6.381663 6.674075 7.458281 8.937877 8.022859 8.664934 5.953782 7.675117 10.369694 2.449087 1.403897 2.845371 1.415308 0.000000 5.007530 3.702163 5.597099 4.803611 3.652946 2.772433 2.493787 6.437908 7.054074 7.144717 8.887511 8.283485 8.360114 6.801141 7.031915 10.279244 2.450189 2.848511 1.404352 1.414900 2.479080 0.000000 4.989009 5.254325 5.315991 6.328056 11.241379 11.549339 10.741375 3.400442 2.159756 3.952312 2.176085 1.096223 3.426073 2.695729 5.467994 2.754211 6.571889 7.096636 7.615720 9.286720 8.486443 8.924900 0.000000 5.027273 5.939723 6.148252 5.271451 12.149041 11.795299 11.325341 3.396388 3.944329 2.160171 2.173145 3.425432 1.096200 5.460303 2.677146 2.750351 7.208244 8.256938 7.677835 9.882842 9.548472 9.054906 4.334228 0.000000 4.253653 4.171456 4.105835 5.845382 9.422387 10.049491 9.098670 3.487694 2.158421 4.677373 4.009784 2.595362 4.829349 1.101649 6.078183 4.974653 5.244422 5.390920 6.506358 7.714333 6.720837 7.644627 2.291079 5.901801 0.000000 3.007042 2.462293 3.064762 4.564804 7.771370 8.282543 7.364654 2.909827 2.172033 4.265406 4.521756 3.289287 4.879413 1.104116 5.413388 5.782577 3.457374 3.677715 4.737476 5.954898 5.036499 5.855391 3.508134 5.957123 1.791025 0.000000 3.116465 3.630195 2.479830 4.704418 8.546689 9.296013 8.285986 2.970939 2.177480 4.318125 4.493910 3.243676 4.890180 1.103620 5.488676 5.740782 4.548174 4.514502 5.904596 6.920746 5.837513 6.972086 3.425020 5.967288 1.792522 1.774767 0.000000 3.199307 4.041021 4.714094 2.506369 9.408532 8.785179 8.471262 2.975373 4.324274 2.184867 4.519042 4.912363 3.270507 5.470410 1.103054 5.759263 4.876159 6.070400 4.948292 7.139317 7.109590 6.184077 5.990635 3.456212 6.373252 5.436719 5.802359 0.000000 3.174155 4.760259 4.266643 2.518767 9.959591 9.631513 9.176294 2.969870 4.323085 2.187468 4.520763 4.911797 3.271371 5.471892 1.103790 5.771494 5.605903 6.527475 5.961203 7.857301 7.606942 7.134764 5.990425 3.455695 6.398788 5.705856 5.516965 1.760670 0.000000 4.353204 5.487536 5.655968 3.897641 11.120358 10.569294 10.224908 3.492831 4.673118 2.153829 3.984178 4.817826 2.570440 6.068157 1.102136 4.938779 6.491578 7.610886 6.699525 8.874306 8.737963 7.961724 5.888647 2.251087 6.829136 6.327691 6.387417 1.791520 1.789432 0.000000 6.707182 7.450093 7.506081 7.360612 13.803031 13.660258 13.079039 4.835386 4.632985 4.112294 2.179292 3.429988 2.707521 5.943527 5.066706 1.103353 8.819548 9.714076 9.492104 11.601857 11.087689 10.894769 3.759671 2.492473 5.937598 6.671159 6.514581 5.855604 5.727576 4.724884 0.000000 6.696106 7.251735 7.230440 7.697566 13.498281 13.595808 12.893510 4.837124 4.120275 4.629400 2.179194 2.723883 3.416421 5.102620 5.920331 1.103641 8.629611 9.341012 9.493986 11.415712 10.739601 10.873104 2.526774 3.735220 4.803544 5.921714 5.699759 6.654454 6.524840 5.876627 1.788087 0.000000 6.672859 6.918956 7.557548 7.498398 13.250937 13.072288 12.510480 4.805945 4.340117 4.364685 2.169762 3.058939 3.086890 5.481753 5.507289 1.107216 8.285434 9.207571 8.928279 11.043026 10.563574 10.319538 3.157898 3.206484 5.314976 6.038818 6.291941 6.041194 6.349383 5.345659 1.780723 1.779759 0.000000 3.449468 2.674765 2.945456 4.410874 4.852231 5.785418 4.671179 4.810831 4.835070 6.089243 7.249555 6.188779 7.178057 3.920706 6.641731 8.659673 2.179236 1.093883 3.457142 3.430118 2.180207 3.942087 6.563481 8.166216 4.678161 3.115723 3.699256 6.346389 6.586097 7.726097 9.421812 8.898015 8.957340 0.000000 3.923101 2.631455 5.071618 3.653530 5.786567 4.857046 4.673611 4.923982 5.692143 5.371652 7.129516 6.755172 6.498930 5.851000 5.223945 8.459936 2.172604 3.453908 1.093744 3.430515 3.938604 2.183702 7.508235 7.097412 6.715325 5.029901 6.247830 4.301697 5.557441 6.058630 9.007931 9.170033 8.438477 4.342590 0.000000 5.547772 4.622724 5.102213 5.971879 2.423498 3.971024 2.687568 7.147417 7.333391 8.296739 9.689771 8.689559 9.489861 6.454112 8.566150 11.114698 3.453828 2.187610 3.937636 2.170747 1.092908 3.455907 9.075645 10.409411 7.150394 5.585672 6.210092 8.066857 8.427887 9.647140 11.856014 11.406255 11.349879 2.545755 5.031084 0.000000 5.866451 4.603117 6.574063 5.455459 3.971452 2.423712 2.688093 7.233819 7.930175 7.797629 9.607203 9.106262 8.997473 7.781383 7.536974 10.965603 3.454672 3.940825 2.188738 2.171214 3.456526 1.092920 9.782872 9.605507 8.621585 6.840635 7.998412 6.597730 7.669759 8.388254 11.537640 11.624323 10.949117 5.034577 2.552208 4.336678 0.000000 C15H15NO5S 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 0 0 306.22919999999976 AuxInfo=1/0/N:16,14,15,21,22,18,19,12,13,11,9,10,20,17,8,7,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1/rA:37SOO1O1O1O1NC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;;s9s11;s10s11;s9;s10;s11;s2;s17;s17;s7;s18s20;s19s20;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7064323 0.1039701 0.0997915 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= 13861 NPrTT= 70631 LenC2= 11327 LenP2D= 35076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.71D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1407.06966008931 -1407.26352697376 -0.193866884448 -1404.46005094509 2.803476028675 -1407.19624378145 -2.736192836367 -1407.25674035956 -0.060496578103 -1407.82858062078 -0.571840261221 -1407.91898732747 -0.090406706692 -1407.94088125658 -0.021893929110 -1407.94866424425 -0.007782987666 -1407.95575434694 -0.007090102697 -1407.95613953895 -0.000385192007 -1407.95615623020 -0.000016691249 -1407.95618470639 -0.000028476193 -1407.95619771992 -0.000013013524 -1407.95608521631 0.000112503605 -1407.95608505454 0.000000161773 -1407.95608529281 -0.000000238274 -1407.95608554528 -0.000000252467 -1407.95608587242 -0.000000327143 -1407.95608588146 -0.000000009043 -1407.95608588148 -0.000000000019 -1407.95608588177 -0.000000000288 -1407.95608588182 -0.000000000046 -1407.95608588180 0.000000000022 -1407.95608588 24 1.402169944936e+03 -7.050046313455e+03 2.366510286023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862164. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.60D+03 3.01D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 8.09D+02 5.55D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.22D+00 2.57D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.75D-03 4.77D-03. 90 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.32D-07 6.07D-05. 20 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.77D-11 8.21D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.12D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.435 2.731 204.683 -5.496 -14.677 143.318 790.709 15.333 537.507 18.978 -75.254 365.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3310.500S Thu Jan 4 03:28:09 2018 -88.31231 -18.80767 -18.80084 -18.79869 -18.79866 -18.79846 -14.20969 -9.99081 -9.98366 -9.98020 -9.96620 -9.96415 -9.95277 -9.94311 -9.94283 -9.93837 -9.93738 -9.93493 -9.93461 -9.91834 -9.91203 -9.90841 -7.90386 -5.92406 -5.92202 -5.92053 -1.10758 -1.00290 -0.95219 -0.94788 -0.90945 -0.82847 -0.81638 -0.75285 -0.74670 -0.73328 -0.71319 -0.68830 -0.66149 -0.64217 -0.63356 -0.61562 -0.58627 -0.56068 -0.54574 -0.54042 -0.50084 -0.48971 -0.47591 -0.46762 -0.46710 -0.46030 -0.43090 -0.42876 -0.42451 -0.42178 -0.41579 -0.40979 -0.40873 -0.40785 -0.39189 -0.39177 -0.38644 -0.37671 -0.37534 -0.36944 -0.35251 -0.35192 -0.34304 -0.34196 -0.33416 -0.32841 -0.30885 -0.28023 -0.27391 -0.26884 -0.26725 -0.25893 -0.25582 -0.25563 -0.25346 -0.24797 -0.23912 -0.23593 -0.16301 -0.13011 -0.09873 -0.06872 -0.06826 -0.06155 -0.04074 -0.01214 -0.00353 0.05621 0.05981 0.06918 0.07626 0.08264 0.09044 0.09724 0.09801 0.11596 0.11829 0.12843 0.13090 0.13609 0.13832 0.13970 0.14492 0.14536 0.14903 0.15848 0.16165 0.16311 0.16816 0.18103 0.19044 0.20098 0.20808 0.21837 0.22555 0.23490 0.24003 0.24065 0.24955 0.25323 0.25773 0.26245 0.28068 0.28166 0.28965 0.29702 0.30792 0.31077 0.31498 0.31621 0.31862 0.32943 0.33222 0.33792 0.34848 0.35634 0.35957 0.36181 0.36551 0.36764 0.37509 0.38027 0.38678 0.39012 0.39196 0.39597 0.41007 0.41694 0.41890 0.42444 0.43356 0.44600 0.45364 0.46107 0.47324 0.47593 0.49364 0.51118 0.52397 0.53617 0.54600 0.54831 0.57689 0.58314 0.59181 0.59973 0.60718 0.60916 0.61636 0.63075 0.64279 0.65617 0.67171 0.67741 0.68971 0.69981 0.71787 0.72811 0.73518 0.74204 0.75611 0.77332 0.78283 0.80924 0.82284 0.82410 0.84804 0.86715 0.87050 0.88424 0.88940 0.89338 0.90544 0.92774 0.94624 0.95628 0.97989 0.98722 1.00071 1.00855 1.02361 1.03724 1.05140 1.06167 1.07029 1.08745 1.10004 1.11172 1.14565 1.17189 1.18752 1.20057 1.21386 1.23353 1.26362 1.28423 1.29235 1.33603 1.36205 1.37931 1.42975 1.43253 1.53021 1.54399 1.74143 1.74578 5.06104 5.12120 5.14020 7.37150 22.23000 22.26482 22.49834 22.51273 22.54307 22.56881 22.58778 22.60344 22.61873 22.62399 22.65779 22.67067 22.68366 22.73725 22.77354 31.34331 41.39258 41.42323 41.44737 41.53783 41.55613 191.61023 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 36 37 S O O O O O N 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 H 0.903835 -0.393936 -0.482814 -0.475357 -0.208523 -0.209474 0.022156 -0.381543 0.534283 0.490479 0.500608 -0.597724 -0.598847 -0.815686 -0.785842 -0.804906 0.312040 -0.286029 -0.301641 0.390196 -0.326496 -0.325827 0.251279 0.250549 0.226414 0.275165 0.275394 0.261882 0.261861 0.222783 0.232285 0.233020 0.245897 0.267478 0.260467 0.288029 0.288545 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 22 S O O O O O N C C C C C C C C C C C C C C C 0.903835 -0.393936 -0.482814 -0.475357 -0.208523 -0.209474 0.022156 -0.381543 0.534283 0.490479 0.500608 -0.346446 -0.348298 -0.038712 -0.039317 -0.093704 0.312040 -0.018550 -0.041174 0.390196 -0.038468 -0.037282 0.00000 4.01691047e+00 -2.82997038e-01 -1.11231470e+00 4.42435039e+02 2.73117508e+00 2.04683067e+02 -5.49562700e+00 -1.46770682e+01 1.43317794e+02 -13.1503 -7.3608 -5.1056 -0.0021 -0.0015 -0.0014 4.8647 7.9333 22.2022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.6036 6.9802 22.1449 28.6145 38.1228 54.2270 65.7838 95.5324 109.1818 137.4571 154.8204 172.1285 180.9704 190.4016 216.0276 216.9120 223.0366 240.8772 254.4747 283.8075 312.4549 317.9872 346.1765 364.0844 397.2182 410.9947 425.2156 428.3457 501.1862 508.5875 522.6686 524.3793 528.6493 546.1538 559.3681 576.7597 611.7617 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