Gaussian 09 GINC-KIMIK2073 CBGUSER 000105605 EM64L-G09RevD.01 4-Oct-2017 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 306.2324999999998 0 1 AuxInfo=1/0/N:22,21,20,19,16,18,17,14,15,13,12,9,11,10,8,7,6,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s1;s2;s8s10;s6;s7;s9s13;s10s12;s9;s11;s12s17;s13;s16s19;s2;s21;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15100.inp" -scrdir="/scratch/" chk=000105605.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000105605 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 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 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 2 3 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 3 4 5 9 10 21 37 7 12 13 11 35 36 14 16 11 15 17 15 18 14 19 23 24 20 25 18 26 27 20 28 29 22 30 31 32 33 34 1.6889 1.4406 1.436 1.7187 1.3799 1.465 0.968 1.2565 1.434 1.4447 1.4066 1.0142 1.0089 1.3965 1.3998 1.44 1.3824 1.4011 1.4182 1.4014 1.4072 1.4102 1.0993 1.0889 1.3984 1.0967 1.3996 1.0888 1.0922 1.3958 1.0934 1.0904 1.5156 1.1038 1.1035 1.0963 1.0984 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 10 1 7 6 11 11 35 1 1 14 2 2 11 8 8 10 6 6 15 7 7 14 9 9 13 10 10 12 9 9 20 11 11 18 12 12 17 13 13 20 16 16 19 2 2 2 22 22 30 21 21 21 32 32 33 1 1 1 1 1 1 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 9 5 9 9 21 37 12 13 35 36 36 14 16 16 11 15 15 10 17 17 15 18 18 14 19 19 13 23 23 12 24 24 20 25 25 18 26 26 17 27 27 20 28 28 19 29 29 22 30 31 30 31 31 32 33 34 33 34 34 103.4528 106.2377 100.2191 120.8726 112.4532 110.9277 117.6462 116.1136 118.7239 116.9176 115.7726 116.542 113.0653 119.843 119.5278 120.6288 112.4607 126.1368 121.3925 119.8659 121.659 118.3141 124.8707 114.5978 120.5289 125.2542 114.5618 120.1598 119.3248 120.9004 119.7734 118.9225 122.0601 119.0171 119.9448 120.2326 119.8212 120.6626 119.9764 119.3544 120.1671 120.0541 119.7788 119.7284 119.6497 120.6219 120.2134 119.8698 119.9169 102.9856 108.3434 108.3073 112.8926 112.994 110.8346 111.2768 111.4917 111.2258 107.9989 107.9284 106.7156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 21 21 10 10 10 12 7 7 6 6 35 35 36 36 1 1 16 16 1 1 14 14 2 2 15 15 2 2 11 11 8 8 10 10 6 6 18 18 6 6 15 15 7 7 19 19 7 7 14 14 9 9 25 25 11 11 26 26 13 13 28 28 2 2 2 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 3 3 3 9 9 9 9 9 9 10 10 21 21 21 7 12 12 13 13 11 11 11 11 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 37 37 37 14 16 14 16 14 16 11 15 22 30 31 13 15 18 14 19 10 17 10 17 13 23 13 23 20 25 20 25 8 17 8 17 12 24 12 24 18 26 18 26 10 24 10 24 17 27 17 27 9 23 9 23 20 28 20 28 19 29 19 29 12 27 12 27 16 29 16 29 32 33 34 32 33 34 32 33 34 32.0613 -96.1961 148.3028 -90.4146 89.3464 18.8715 -161.3676 157.6762 -22.5629 177.7704 -3.3749 -178.5239 -58.7192 61.5716 -179.5432 3.0208 -177.5655 14.9496 -166.8498 18.2908 -166.3989 154.9665 -29.7232 179.837 -0.6055 0.0787 179.6362 -179.7696 0.6646 -0.0106 -179.5764 -6.8946 177.6394 174.189 -1.2771 -178.2055 1.5568 0.5546 -179.6831 -174.2184 4.8356 1.1622 -179.7838 179.6712 -0.0985 0.29 -179.4796 -179.8396 0.2103 -0.398 179.6519 178.0477 -1.5148 -0.0595 -179.622 -178.3283 1.7071 -0.0277 -179.9923 -0.078 179.9625 179.4896 -0.4699 -0.3543 179.596 -179.4141 0.5362 0.0966 -179.9439 -179.9392 0.0203 178.0991 -61.2565 57.7257 61.4862 -177.8694 -58.8873 -65.2831 55.3614 174.3435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 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= 10768 LenP2D= 33442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.40D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00210 0.00548 0.00834 0.01011 0.01282 0.01363 0.01615 0.01762 0.01791 0.01852 0.01860 0.01919 0.01935 0.01985 0.01999 0.02049 0.02071 0.02080 0.02086 0.02088 0.02100 0.02111 0.02114 0.02129 0.02156 0.02206 0.05433 0.05643 0.05800 0.05920 0.07285 0.10606 0.11361 0.12282 0.13569 0.15295 0.15440 0.15796 0.15955 0.15981 0.16000 0.16000 0.16001 0.16002 0.16007 0.16013 0.16015 0.16123 0.16594 0.16962 0.19124 0.21979 0.22246 0.22413 0.23473 0.23533 0.23659 0.24667 0.24753 0.24989 0.25008 0.25264 0.25703 0.26154 0.26526 0.27064 0.29642 0.31002 0.33274 0.33301 0.33716 0.33783 0.33995 0.34070 0.34145 0.34433 0.34555 0.34763 0.34829 0.34991 0.35125 0.37672 0.38438 0.40449 0.40796 0.41126 0.41733 0.43718 0.44305 0.44455 0.44920 0.45179 0.45429 0.45529 0.45910 0.46338 0.47313 0.48992 0.49806 0.50769 0.53891 0.72168 0.86570 0.98760 RFO step: Lambda=-2.99402457D-07. 1 2 3 0.00163611 0.00000272 0.00000000 0.00000212 0.00000046 0.00000046 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 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 3.51993 3.05732 3.06086 3.56382 2.65816 2.79335 1.89265 2.49059 2.66192 2.70101 2.60770 1.92424 1.91994 2.63282 2.65934 2.73007 2.63375 2.68741 2.70846 2.68775 2.69643 2.68539 2.06798 2.06608 2.67206 2.06723 2.65137 2.07054 2.06775 2.66617 2.06859 2.06832 2.88289 2.09501 2.09495 2.08799 2.08530 2.08525 1.89071 1.88902 1.67283 2.09674 1.93851 1.92696 2.05112 1.87115 2.01726 1.98461 2.07187 2.11758 2.09373 2.05474 2.04014 2.18812 1.97231 2.19651 2.11437 2.06231 2.15020 2.07067 2.17361 2.02008 2.08949 2.16873 2.02874 2.08571 2.04248 2.14800 2.09263 2.08563 2.14325 2.05431 2.03635 2.11143 2.13530 2.10099 2.08193 2.10027 2.10522 2.06093 2.11703 2.11249 2.05693 2.11375 2.10119 2.08647 2.09552 1.87034 1.90062 1.90094 1.94758 1.94738 1.89596 1.91752 1.93461 1.93430 1.89046 1.89056 1.89524 1.12609 -1.17347 3.12439 -1.58431 1.57671 0.37436 -2.74781 2.74512 -0.37705 3.13655 -0.00455 -3.13567 -1.02650 1.03840 3.13881 -0.00630 3.13530 -0.02379 3.12100 -0.00045 3.14093 -3.13857 0.00281 -3.12225 0.00604 -0.00191 3.12639 3.12357 -0.00307 0.00307 -3.12358 0.00068 -3.14071 -3.14137 0.00042 3.14026 -0.00128 -0.00080 3.14084 -3.14112 0.00030 0.00026 -3.14151 -3.14107 0.00048 0.00052 -3.14112 -3.14145 -0.00082 0.00015 3.14078 3.14112 0.01238 -0.00377 -3.13251 -3.13637 -0.00127 0.00826 -3.13983 0.00151 -3.14144 3.12793 -0.01502 -0.00054 -3.14113 3.14123 0.00063 -0.00711 3.13585 3.14119 0.00096 3.14070 -1.05372 1.05202 1.06155 -3.13288 -1.02714 -1.06306 1.02571 3.13145 0.00022 0.00011 -0.00007 -0.00023 0.00002 -0.00003 0.00000 0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00006 -0.00003 0.00001 0.00005 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00005 -0.00027 -0.00132 0.00002 -0.00002 0.00009 0.00002 0.00004 0.00019 0.00006 0.00002 0.00000 0.00016 0.00013 -0.00007 0.00003 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-0.00019 -0.00003 0.00006 0.00022 -0.00003 0.00001 0.00003 0.00008 0.00008 -0.00007 0.00002 -0.00013 -0.00013 -0.00006 -0.00008 -0.00001 0.00013 -0.00003 0.00005 -0.00011 -0.00011 -0.00007 -0.00004 0.00000 0.00011 -0.00001 0.00011 -0.00001 0.00005 -0.00002 0.00001 -0.00006 -0.00004 0.00007 -0.00008 0.00003 0.00044 0.00031 0.00047 0.00053 0.00040 0.00057 0.00047 0.00034 0.00050 0.00040 0.00012 0.00002 -0.00027 0.00005 0.00000 -0.00003 0.00009 0.00003 -0.00013 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00009 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00016 -0.00026 -0.00010 0.00002 -0.00007 0.00022 0.00017 0.00000 0.00025 -0.00022 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00009 -0.00008 -0.00001 0.00009 -0.00005 -0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00002 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0.00006 -0.00006 -0.00028 -0.00002 -0.00022 0.00003 0.00008 0.00003 0.00001 -0.00004 0.00025 0.00021 -0.00002 -0.00006 0.00000 0.00004 -0.00007 -0.00002 0.00003 -0.00002 0.00009 0.00004 0.00014 0.00019 -0.00032 -0.00027 -0.00017 -0.00021 0.00025 0.00021 -0.00014 -0.00011 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00020 0.00014 0.00022 0.00023 0.00016 0.00025 0.00027 0.00021 0.00029 3.52110 3.05750 3.06061 3.56223 2.65823 2.79333 1.89271 2.49070 2.66200 2.70107 2.60770 1.92423 1.91993 2.63295 2.65946 2.73009 2.63375 2.68740 2.70845 2.68776 2.69631 2.68533 2.06800 2.06607 2.67198 2.06724 2.65134 2.07054 2.06774 2.66617 2.06859 2.06831 2.88289 2.09502 2.09496 2.08801 2.08529 2.08523 1.89099 1.88901 1.67241 2.09647 1.93850 1.92735 2.05111 1.87107 2.01733 1.98439 2.07181 2.11759 2.09378 2.05474 2.04055 2.18771 1.97233 2.19650 2.11435 2.06233 2.15014 2.07071 2.17364 2.02001 2.08953 2.16875 2.02866 2.08577 2.04269 2.14776 2.09266 2.08560 2.14335 2.05424 2.03659 2.11138 2.13512 2.10097 2.08189 2.10033 2.10521 2.06089 2.11708 2.11238 2.05698 2.11380 2.10120 2.08644 2.09554 1.87040 1.90059 1.90096 1.94752 1.94740 1.89594 1.91743 1.93462 1.93436 1.89045 1.89056 1.89527 1.12557 -1.17385 3.12376 -1.58771 1.57311 0.37107 -2.75129 2.74181 -0.38055 3.13798 -0.00318 -3.13683 -1.02772 1.03717 3.13873 -0.00639 3.13527 -0.02415 3.12109 -0.00011 3.14100 -3.13934 0.00178 -3.12230 0.00594 -0.00173 3.12651 3.12385 -0.00292 0.00312 -3.12364 0.00040 -3.14073 3.14159 0.00045 3.14034 -0.00125 -0.00079 3.14080 -3.14087 0.00050 0.00024 -3.14157 -3.14107 0.00052 0.00045 -3.14114 -3.14142 -0.00084 0.00024 3.14082 3.14126 0.01257 -0.00409 -3.13278 -3.13654 -0.00148 0.00851 -3.13962 0.00137 -3.14155 3.12792 -0.01501 -0.00058 -3.14113 3.14123 0.00068 -0.00713 3.13580 3.14122 0.00096 3.14090 -1.05359 1.05224 1.06178 -3.13271 -1.02689 -1.06278 1.02591 3.13174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000028 0.008329 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.008565e-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 2 3 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 3 4 5 9 10 21 37 7 12 13 11 35 36 14 16 11 15 17 15 18 14 19 23 24 20 25 18 26 27 20 28 29 22 30 31 32 33 34 1.8627 1.6179 1.6197 1.8859 1.4066 1.4782 1.0015 1.318 1.4086 1.4293 1.3799 1.0183 1.016 1.3932 1.4073 1.4447 1.3937 1.4221 1.4333 1.4223 1.4269 1.421 1.0943 1.0933 1.414 1.0939 1.403 1.0957 1.0942 1.4109 1.0947 1.0945 1.5256 1.1086 1.1086 1.1049 1.1035 1.1035 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 10 1 7 6 11 11 35 1 1 14 2 2 11 8 8 10 6 6 15 7 7 14 9 9 13 10 10 12 9 9 20 11 11 18 12 12 17 13 13 20 16 16 19 2 2 2 22 22 30 21 21 21 32 32 33 1 1 1 1 1 1 2 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 9 5 9 9 21 37 12 13 35 36 36 14 16 16 11 15 15 10 17 17 15 18 18 14 19 19 13 23 23 12 24 24 20 25 25 18 26 26 17 27 27 20 28 28 19 29 29 22 30 31 30 31 31 32 33 34 33 34 34 108.3298 108.2328 95.8462 120.1341 111.0685 110.4064 117.5204 107.2087 115.5804 113.7098 118.7093 121.3286 119.9617 117.7278 116.8916 125.3701 113.0052 125.8505 121.1443 118.1618 123.1973 118.6409 124.539 115.7423 119.7188 124.2592 116.2382 119.5023 117.0255 123.0715 119.8987 119.4978 122.799 117.7032 116.6744 120.976 122.3438 120.3779 119.2856 120.3366 120.6203 118.0826 121.297 121.0366 117.8535 121.1088 120.3894 119.5461 120.0645 107.1626 108.8975 108.9158 111.5881 111.5767 108.6303 109.8658 110.8448 110.8271 108.3156 108.3211 108.589 -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 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 4 5 9 3 3 4 4 5 5 21 21 10 10 10 12 7 7 6 6 35 35 36 36 1 1 16 16 1 1 14 14 2 2 15 15 2 2 11 11 8 8 10 10 6 6 18 18 6 6 15 15 7 7 19 19 7 7 14 14 9 9 25 25 11 11 26 26 13 13 28 28 2 2 2 30 30 30 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 3 3 3 9 9 9 9 9 9 10 10 21 21 21 7 12 12 13 13 11 11 11 11 14 14 14 14 16 16 16 16 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 37 37 37 14 16 14 16 14 16 11 15 22 30 31 13 15 18 14 19 10 17 10 17 13 23 13 23 20 25 20 25 8 17 8 17 12 24 12 24 18 26 18 26 10 24 10 24 17 27 17 27 9 23 9 23 20 28 20 28 19 29 19 29 12 27 12 27 16 29 16 29 32 33 34 32 33 34 32 33 64.5205 -67.2348 179.0146 -90.7743 90.3386 21.4492 -157.4378 157.2837 -21.6033 179.711 -0.2609 -179.6606 -58.8141 59.4962 179.8407 -0.3607 179.6397 -1.3629 178.8203 -0.0258 179.9621 -179.8268 0.1611 -178.892 0.3461 -0.1092 179.1289 178.9676 -0.176 0.1757 -178.9679 0.0391 -179.9494 180.0125 0.0241 179.9238 -0.0733 -0.046 179.9569 -179.9731 0.0171 0.0148 -179.9951 -179.9699 0.0273 0.0298 -179.973 -179.9917 -0.047 0.0086 179.9533 179.9729 0.7093 -0.2159 -179.4795 -179.7007 -0.0728 0.4732 -179.8989 0.0865 -179.9914 179.2174 -0.8605 -0.0308 -179.9737 179.9792 0.0363 -0.4076 179.6708 179.9767 0.055 179.9488 -60.3739 60.2761 60.8221 -179.5007 -58.8507 -60.9086 58.7686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2324999999998 AuxInfo=1/0/N:22,21,20,19,16,18,17,14,15,13,12,9,11,10,8,7,6,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s1;s2;s8s10;s6;s7;s9s13;s10s12;s9;s11;s12s17;s13;s16s19;s2;s21;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.306744 0.000000 1.688910 10.769980 0.000000 1.440582 10.071808 2.461656 0.000000 1.436039 11.465239 2.504195 2.502108 0.000000 5.392469 4.983039 5.811755 5.207401 6.648573 0.000000 5.232852 5.234942 5.762681 5.346882 6.330489 1.256515 0.000000 10.884844 2.672394 11.170294 10.366620 12.194277 5.650503 6.415555 0.000000 1.718665 8.988811 2.614607 2.630646 2.603681 4.227776 3.781591 9.870215 0.000000 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2.169457 3.843641 4.990267 1.093321 6.621281 3.940101 3.443654 4.386343 5.797195 2.643884 4.159780 5.082360 0.000000 2.919680 10.508803 3.573166 4.414206 2.680526 6.087841 5.378713 11.679901 2.182135 9.559279 10.307917 7.469870 3.952271 3.465769 8.168724 1.093931 9.753299 8.381522 3.456145 2.202534 10.172120 11.559492 4.370222 7.704988 0.000000 9.116396 4.555728 9.425211 8.237011 10.632531 4.569936 5.721568 2.720922 8.411449 3.459721 2.178842 3.448832 6.870271 7.052436 3.943357 9.488984 1.095682 2.173004 8.121714 9.334592 5.886431 6.959497 6.296922 5.035771 10.512144 0.000000 6.591662 5.318910 6.971460 5.751811 8.112549 2.567184 3.878729 4.639775 5.963227 3.918371 3.451528 2.164585 4.727029 4.645414 3.449068 7.124565 2.181931 1.094204 6.097049 7.157310 6.231485 7.626899 3.806603 4.325263 8.106475 2.524882 0.000000 5.739861 6.690194 6.230133 6.496541 6.476964 3.889354 2.583562 8.477021 3.854128 6.092623 7.226986 4.785335 2.161289 3.439022 4.773432 3.449340 7.220317 6.136862 1.094651 2.187402 6.044640 7.322015 4.338793 3.939806 4.375057 8.233960 6.456216 0.000000 4.990641 9.201218 5.496594 6.232258 5.133504 5.725138 4.596297 10.860346 3.401072 8.525014 9.557708 6.903024 3.454378 3.945860 7.162937 2.173402 9.350755 8.116849 2.176176 1.094507 8.562610 9.804413 5.040110 6.419380 2.539168 10.283518 8.178841 2.524785 0.000000 9.995420 2.115553 10.178380 10.086208 11.220373 5.021262 4.707112 4.616993 8.348352 2.736307 4.070176 4.213533 5.968486 7.193641 2.843724 8.581133 5.108932 5.164077 6.216331 7.578240 1.108631 2.191104 7.337490 2.387865 9.629337 6.108721 6.184501 5.503197 7.990482 0.000000 10.013178 2.115765 10.518451 10.008818 11.141489 5.029644 4.710863 4.621377 8.362789 2.741463 4.076423 4.221947 5.973845 7.210256 2.850082 8.585621 5.117107 5.173233 6.209829 7.572307 1.108602 2.190939 7.359293 2.391442 9.630885 6.116958 6.194049 5.484304 7.976579 1.800920 0.000000 12.209065 3.387111 12.524288 12.334075 13.314959 7.309510 6.898061 5.840871 10.482646 4.599908 5.764077 6.468211 8.088319 9.400059 5.037048 10.548292 7.036286 7.330118 8.103042 9.396832 2.166513 1.104918 9.623534 4.567457 11.552814 7.939903 8.396858 7.215576 9.616979 2.535585 2.535957 0.000000 12.462442 2.676094 12.900006 12.357698 13.640746 7.279082 7.147060 4.679948 10.855401 4.015651 4.883201 6.214341 8.463400 9.657919 4.833704 11.110292 6.243350 6.800015 8.724216 10.084178 2.177864 1.103493 9.708097 4.707760 12.157675 7.016097 7.885617 7.963712 10.446203 3.108560 2.536468 1.790211 0.000000 12.448300 2.675009 12.625665 12.420045 13.705085 7.273118 7.144633 4.674383 10.844486 4.011414 4.877025 6.208252 8.459780 9.645629 4.829602 11.107151 6.235804 6.792446 8.729174 10.089025 2.177619 1.103466 9.691561 4.705872 12.156805 7.007966 7.877542 7.977123 10.457306 2.536885 3.108247 1.790250 1.792111 0.000000 11.516601 2.228155 11.817104 11.000449 12.944155 6.173060 6.741221 1.018265 10.307261 2.579150 2.071484 4.772671 8.161734 8.930671 3.968698 11.020261 3.368934 4.522327 8.996177 10.393077 3.623062 3.984271 8.552584 4.700243 12.112996 3.730683 5.501613 8.637924 11.094355 4.227059 4.229281 5.086140 3.836070 3.832248 0.000000 11.304707 3.660204 11.591590 10.572385 12.792431 6.232760 7.095387 1.015988 10.344997 3.360713 2.096277 4.856656 8.442810 8.952365 4.556010 11.246410 2.706082 4.096010 9.485752 10.828177 5.135577 5.704634 8.375392 5.521077 12.319530 2.535595 4.842641 9.321241 11.650026 5.616199 5.621974 6.797233 5.558930 5.551820 1.761375 0.000000 2.361459 11.522883 1.001549 3.021057 3.041255 6.671048 6.744751 11.847200 3.681268 10.292552 10.530419 7.931434 5.670151 4.414111 9.085021 4.415424 9.550513 8.219680 6.181868 5.658630 11.673244 13.163860 4.368081 9.087676 4.331353 9.951359 7.518718 7.226020 6.418898 11.081744 11.428675 13.455997 13.785924 13.501130 12.534912 12.202618 0.000000 0.5563091 0.0887831 0.0782707 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= 240 240 240 240 240 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 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= 10729 LenP2D= 33218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.94D-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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1403.42089900487 -1403.63501937049 -0.214120365626 -1403.79869127922 -0.163671908729 -1402.06318778862 1.735503490608 -1403.88937653257 -1.826188743951 -1403.77784585239 0.111530680173 -1404.05667830651 -0.278832454118 -1404.05830618070 -0.001627874192 -1404.06634416907 -0.008037988370 -1404.06666325945 -0.000319090379 -1404.06668538136 -0.000022121907 -1404.06669018736 -0.000004806001 -1404.06664199454 0.000048192826 -1404.06664885227 -0.000006857736 -1404.06664091907 0.000007933203 -1404.06665009587 -0.000009176796 -1404.06665049502 -0.000000399150 -1404.06665049720 -0.000000002181 -1404.06665049748 -0.000000000286 -1404.06665049744 0.000000000045 -1404.06665049750 -0.000000000061 -1404.06665050 21 1.400405308895e+03 -6.924101574361e+03 2.305212172058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23168892e+00 3.69621212e-01 1.23211470e+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 36 37 16 8 8 8 8 7 7 7 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 -0.049538010 -0.066987905 0.068181112 -0.007124514 0.000395972 0.001638348 -0.000282094 -0.052802110 0.036312155 -0.090645416 0.040321368 -0.169955556 0.176864016 0.076464628 0.036980189 -0.021918169 -0.022403444 -0.053162066 0.017418975 0.020550680 0.051323277 0.013272444 0.013379624 0.002649035 -0.040112123 0.009231216 0.048282248 -0.008336870 -0.005163586 -0.012728042 -0.012491171 -0.004574782 0.004004491 0.022997443 0.001626526 0.006127539 -0.014805430 0.002180892 0.001743459 -0.006183211 -0.004254956 -0.015836539 0.006556468 0.001805443 0.005016264 0.019999705 -0.000453031 0.003371313 0.004193868 -0.003838057 -0.006767687 -0.002193011 -0.003622287 -0.010678811 -0.003687038 0.001198316 0.003821604 0.002623608 0.001219230 0.007300640 -0.009072281 -0.000481239 -0.003335045 -0.003314127 0.003811715 0.008022553 -0.000591615 0.000368003 0.002364989 0.003006121 0.000947954 0.001921927 -0.000560353 0.000123494 -0.001693491 -0.002871911 -0.002145430 -0.003305664 0.003175780 0.000549436 0.001295530 -0.002538473 0.000245059 -0.001481971 0.001729656 0.000190521 0.002002830 0.002469716 0.000799298 0.003481920 0.002763761 0.002145338 0.003350363 0.001283307 0.002480319 0.005187372 0.000911977 0.003238215 -0.002902965 0.000529112 -0.003905801 0.000674852 -0.002975493 0.001163872 0.009764572 -0.003254028 -0.007337935 -0.011080623 0.002699379 -0.006466559 -0.021890121 0.176864016 0.031201093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1404.15598323491 -1404.15604665301 -0.000063418101 -1404.15604308815 0.000003564859 -1404.15604797115 -0.000004883002 -1404.15605330556 -0.000005334405 -1404.15605439316 -0.000001087600 -1404.15604247407 0.000011919087 -1404.15605759994 -0.000015125865 -1404.15605891934 -0.000001319405 -1404.15605892716 -0.000000007815 -1404.15605892748 -0.000000000319 -1404.15605892774 -0.000000000269 -1404.15605892776 -0.000000000014 -1404.15605893 13 1.398413815377e+03 -6.848964216097e+03 2.269451508993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310029 -18.809758 -18.793614 -18.776115 -18.775736 -14.039051 -14.034544 -14.032374 -9.979272 -9.977025 -9.971506 -9.966356 -9.953008 -9.938284 -9.935928 -9.931279 -9.930766 -9.926307 -9.919171 -9.917896 -9.916171 -9.908286 -7.900607 -5.920222 -5.919339 -5.917647 -0.993835 -0.984854 -0.938464 -0.908953 -0.891126 -0.866952 -0.812443 -0.784825 -0.741081 -0.720913 -0.713460 -0.685135 -0.679069 -0.643115 -0.629899 -0.600830 -0.573480 -0.557468 -0.544769 -0.526726 -0.504917 -0.499089 -0.483769 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 0.74109 1.22730 0.97845 1.00455 1.16542 0.54836 1.79716 1.79510 1.79729 0.20816 0.21051 0.20842 0.71143 0.65909 0.70969 0.34775 0.50669 0.39911 1.13231 0.85939 0.93908 0.91351 1.14947 1.26829 1.01673 0.37909 0.44162 0.21254 1.13266 0.85919 0.96514 0.96018 1.24416 0.93735 1.15408 0.51186 0.32890 0.47692 1.13289 0.85886 0.98418 1.01309 1.14208 1.19111 0.92246 0.44855 0.48199 0.33091 1.13288 0.85886 0.98354 1.01260 0.88761 1.12935 1.23940 0.31979 0.44941 0.49693 1.15993 0.82999 0.90112 0.84311 1.00533 0.83327 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1.17442 0.81404 0.75838 0.55465 0.93096 0.76754 0.90399 0.07051 0.21782 0.15905 1.17441 0.81416 0.75760 0.51834 0.91595 0.78128 0.90892 -0.03327 0.21747 0.12616 1.17443 0.81420 0.74843 0.60995 0.92033 0.93848 0.71908 0.10414 0.16020 0.04137 1.17421 0.81433 0.72463 0.69313 0.88067 0.93091 0.90933 0.15193 0.22129 0.18810 0.49963 0.17857 0.50800 0.19835 0.50673 0.20768 0.51360 0.25663 0.51101 0.23205 0.51138 0.23486 0.51382 0.24436 0.51400 0.26809 0.51402 0.26803 0.50691 0.27659 0.50853 0.26128 0.50853 0.26136 0.48415 0.16853 0.49351 0.19180 0.47491 0.14590 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 N N N 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 0.984447 -0.312039 -0.570435 -0.506111 -0.510378 -0.095893 -0.142567 -0.657259 -0.002949 0.262792 0.301265 0.139987 0.209938 -0.310438 -0.414268 -0.266231 -0.359390 -0.336143 -0.351358 -0.181007 -0.230603 -0.688551 0.321801 0.293651 0.285583 0.229772 0.256937 0.253758 0.241821 0.217915 0.217954 0.216495 0.230194 0.230102 0.347323 0.314690 0.379196 0.00000 -3.67491611e+00 2.90336585e-01 1.47358643e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3407 0.7380 3.7455 10.0907 -118.8616 -134.6166 -127.2771 -5.1770 19.8194 11.9890 8.0568 -7.6981 -0.3587 -5.1770 19.8194 11.9890 -504.7944 5.0828 174.6108 -6.2984 -22.0797 86.8116 -122.2675 5.7005 33.8949 6.8166 -13164.9665 -732.8358 -2343.3385 481.2610 1518.9415 658.8436 -391.4245 990.0871 -378.5715 -2223.1159 -2426.2441 -467.7381 175.9406 98.5164 242.8640 0 -1404.1560589 8.598E-9 5.512E-5 5.9900623,-5.7233842,-0.2666781,-3.8489983,14.7352608,8.9135502 C01 [X(C14H15N3O4S1)] -3.6749161 0.2903366 1.4735864 @ -0.000038859 0.000321745 0.000207219 -0.000000491 -0.000002348 0.000041288 0.000012494 -0.000199895 0.000085221 -0.000035229 0.000014107 -0.000102510 -0.000055837 -0.000032233 -0.000030892 -0.000020291 -0.000036303 -0.000075071 0.000032046 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0.000001281 0.000006183 0.000000418 0.000010297 0.000000050 -0.000010624 0.000009881 0.000026720 0.000004993 -0.000007435 -0.000001242 0.000002328 306.2324999999998 AuxInfo=1/0/N:22,21,20,19,16,18,17,14,15,13,12,9,11,10,8,7,6,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s1;s2;s8s10;s6;s7;s9s13;s10s12;s9;s11;s12s17;s13;s16s19;s2;s21;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000105605 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H15N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2324999999998 0 1 AuxInfo=1/0/N:22,21,20,19,16,18,17,14,15,13,12,9,11,10,8,7,6,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s1;s2;s8s10;s6;s7;s9s13;s10s12;s9;s11;s12s17;s13;s16s19;s2;s21;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16021.inp" -scrdir="/scratch/" chk=000105605-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 000105605 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 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 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| 0.000269 0.000058 0.124467 0.027957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.573994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.9427930270 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 0 306.2324999999998 AuxInfo=1/0/N:22,21,20,19,16,18,17,14,15,13,12,9,11,10,8,7,6,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s1;s2;s8s10;s6;s7;s9s13;s10s12;s9;s11;s12s17;s13;s16s19;s2;s21;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.366724 0.000000 1.862667 10.698118 0.000000 1.617866 10.124090 2.825323 0.000000 1.619736 11.693271 2.825067 2.805738 0.000000 5.395048 5.002523 5.868478 5.155016 6.793478 0.000000 5.342773 5.184072 5.835585 5.475572 6.574183 1.317964 0.000000 10.871994 2.646858 11.174541 10.259938 12.331753 5.631665 6.367130 0.000000 1.885890 8.919088 2.782396 2.892703 2.882758 4.149701 3.751517 9.779830 0.000000 9.156411 1.406636 9.504468 8.818636 10.534597 3.761471 4.180681 2.423457 7.821580 0.000000 9.509502 2.377845 9.837094 8.943900 10.963045 4.251946 5.021588 1.379934 8.399906 1.444691 0.000000 6.758710 3.774413 7.167012 6.381605 8.179126 1.408629 2.307483 4.225506 5.558155 2.442094 2.846650 0.000000 4.143189 6.601066 4.721274 4.576731 5.257344 2.301068 1.429312 7.755019 2.404939 5.607809 6.393816 3.592623 0.000000 2.818272 7.612282 3.526406 3.168916 4.108825 2.762803 2.524903 8.389264 1.393230 6.469287 7.009411 4.171118 1.426889 0.000000 7.874658 2.493482 8.257685 7.657345 9.217634 2.515507 2.790325 3.706700 6.466779 1.393720 2.472313 1.433254 4.219026 5.135882 0.000000 2.817401 9.420389 3.520214 4.121757 3.141248 5.020340 4.284894 10.594788 1.407263 8.465492 9.225011 6.392168 2.858865 2.488240 7.074882 0.000000 8.603785 3.691554 8.937231 7.878477 10.100008 3.699630 4.759330 2.464871 7.714448 2.465581 1.422118 2.454444 5.988498 6.329395 2.847701 8.702200 0.000000 7.208829 4.224710 7.582484 6.535915 8.703054 2.397391 3.582837 3.732248 6.321108 2.824689 2.451323 1.422296 4.697300 4.941084 2.469474 7.342579 1.403042 0.000000 4.645459 7.202892 5.193240 5.443910 5.414637 3.584925 2.420378 8.715072 2.759767 6.417669 7.397435 4.727589 1.421045 2.460177 5.037163 2.451197 7.177323 5.962000 0.000000 4.129924 8.613668 4.704376 5.264111 4.535671 4.764797 3.732989 10.084401 2.401323 7.813960 8.750505 6.014259 2.465229 2.851365 6.427636 1.413996 8.439008 7.161818 1.410876 0.000000 10.444186 1.478175 10.781278 10.417242 11.660226 5.302303 5.106573 4.123874 8.828316 2.466805 3.744110 4.343679 6.430463 7.629048 2.911564 9.111512 4.928608 5.163645 6.744354 8.128335 0.000000 11.949046 2.417268 12.265142 11.941069 13.139726 6.826723 6.606882 4.760731 10.303937 3.736993 4.781565 5.831419 7.900180 9.131382 4.407591 10.516710 6.107961 6.540477 8.108603 9.463011 1.525558 0.000000 2.964877 7.480267 3.620512 2.755077 4.450738 2.478205 2.786748 7.912313 2.191482 6.223861 6.546477 3.804343 2.188666 1.094326 4.991222 3.482833 5.689595 4.287010 3.452059 3.945631 7.708824 9.232788 0.000000 7.802561 2.818482 8.195741 7.798731 9.042993 2.746918 2.474652 4.609106 6.219344 2.188300 3.480839 2.169457 3.843642 4.990268 1.093321 6.621281 3.940101 3.443654 4.386344 5.797194 2.643883 4.159780 5.082360 0.000000 2.919679 10.508803 3.573166 4.414206 2.680525 6.087841 5.378713 11.679901 2.182135 9.559279 10.307917 7.469869 3.952271 3.465769 8.168724 1.093931 9.753298 8.381522 3.456145 2.202534 10.172119 11.559492 4.370221 7.704988 0.000000 9.116396 4.555728 9.425210 8.237011 10.632531 4.569935 5.721568 2.720923 8.411448 3.459720 2.178842 3.448832 6.870270 7.052436 3.943356 9.488984 1.095681 2.173004 8.121714 9.334591 5.886430 6.959498 6.296921 5.035771 10.512143 0.000000 6.591662 5.318909 6.971460 5.751812 8.112549 2.567185 3.878729 4.639775 5.963227 3.918370 3.451529 2.164585 4.727029 4.645415 3.449068 7.124565 2.181930 1.094204 6.097049 7.157310 6.231484 7.626899 3.806603 4.325263 8.106474 2.524881 0.000000 5.739861 6.690194 6.230133 6.496541 6.476964 3.889353 2.583562 8.477021 3.854128 6.092623 7.226986 4.785334 2.161289 3.439021 4.773431 3.449340 7.220317 6.136862 1.094651 2.187402 6.044640 7.322015 4.338792 3.939806 4.375056 8.233960 6.456216 0.000000 4.990642 9.201217 5.496595 6.232259 5.133504 5.725138 4.596297 10.860346 3.401072 8.525014 9.557708 6.903024 3.454378 3.945860 7.162936 2.173402 9.350754 8.116849 2.176176 1.094507 8.562610 9.804413 5.040110 6.419380 2.539168 10.283517 8.178841 2.524785 0.000000 9.995420 2.115553 10.178381 10.086209 11.220374 5.021262 4.707112 4.616992 8.348352 2.736307 4.070176 4.213532 5.968486 7.193641 2.843724 8.581134 5.108932 5.164077 6.216332 7.578240 1.108631 2.191104 7.337490 2.387865 9.629337 6.108721 6.184501 5.503197 7.990482 0.000000 10.013178 2.115766 10.518451 10.008819 11.141489 5.029643 4.710862 4.621377 8.362788 2.741464 4.076423 4.221947 5.973845 7.210255 2.850082 8.585621 5.117108 5.173233 6.209829 7.572306 1.108602 2.190940 7.359292 2.391441 9.630884 6.116958 6.194049 5.484303 7.976579 1.800920 0.000000 12.209064 3.387111 12.524288 12.334076 13.314959 7.309510 6.898061 5.840870 10.482646 4.599908 5.764076 6.468210 8.088319 9.400059 5.037047 10.548293 7.036286 7.330118 8.103043 9.396832 2.166513 1.104918 9.623533 4.567456 11.552814 7.939903 8.396858 7.215576 9.616979 2.535584 2.535957 0.000000 12.462442 2.676094 12.900006 12.357699 13.640746 7.279081 7.147060 4.679948 10.855400 4.015651 4.883201 6.214340 8.463400 9.657919 4.833704 11.110292 6.243350 6.800014 8.724216 10.084177 2.177863 1.103494 9.708097 4.707760 12.157674 7.016096 7.885617 7.963712 10.446203 3.108560 2.536468 1.790211 0.000000 12.448299 2.675008 12.625665 12.420045 13.705085 7.273117 7.144632 4.674382 10.844485 4.011414 4.877024 6.208251 8.459780 9.645629 4.829602 11.107151 6.235804 6.792446 8.729174 10.089025 2.177619 1.103466 9.691560 4.705872 12.156804 7.007965 7.877541 7.977123 10.457305 2.536884 3.108248 1.790250 1.792112 0.000000 11.516601 2.228155 11.817104 11.000450 12.944156 6.173059 6.741222 1.018264 10.307261 2.579151 2.071484 4.772671 8.161734 8.930672 3.968699 11.020262 3.368935 4.522327 8.996178 10.393077 3.623062 3.984272 8.552584 4.700243 12.112996 3.730684 5.501613 8.637925 11.094356 4.227059 4.229282 5.086140 3.836070 3.832248 0.000000 11.304707 3.660204 11.591590 10.572386 12.792431 6.232760 7.095387 1.015989 10.344997 3.360713 2.096277 4.856656 8.442810 8.952365 4.556011 11.246411 2.706082 4.096010 9.485752 10.828177 5.135577 5.704634 8.375392 5.521078 12.319530 2.535595 4.842641 9.321241 11.650026 5.616199 5.621975 6.797232 5.558930 5.551820 1.761375 0.000000 2.361458 11.522884 1.001548 3.021056 3.041255 6.671049 6.744752 11.847201 3.681268 10.292552 10.530420 7.931435 5.670151 4.414111 9.085022 4.415423 9.550513 8.219680 6.181867 5.658630 11.673244 13.163861 4.368081 9.087677 4.331353 9.951359 7.518718 7.226020 6.418899 11.081744 11.428675 13.455998 13.785925 13.501130 12.534913 12.202619 0.000000 C14H15N3O4S 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 0 306.2324999999998 AuxInfo=1/0/N:22,21,20,19,16,18,17,14,15,13,12,9,11,10,8,7,6,3,4,5,2,1/E:(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1,20.1/rA:37SOOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;;s1;s2;s8s10;s6;s7;s9s13;s10s12;s9;s11;s12s17;s13;s16s19;s2;s21;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5563091 0.0887831 0.0782707 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= 10729 LenP2D= 33218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.94D-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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1403.46352001290 -1403.66227636167 -0.198756348778 -1402.90800384893 0.754272512744 -1403.56647255511 -0.658468706182 -1404.03248325488 -0.466010699774 -1403.80478878633 0.227694468554 -1404.08025206614 -0.275463279810 -1404.14226257704 -0.062010510899 -1404.15414136659 -0.011878789553 -1404.15539990961 -0.001258543016 -1404.15584224236 -0.000442332755 -1404.15589277481 -0.000050532450 -1404.15590502315 -0.000012248337 -1404.15607978108 -0.000174757929 -1404.15608476790 -0.000004986823 -1404.15607321809 0.000011549814 -1404.15608616152 -0.000012943434 -1404.15608681405 -0.000000652525 -1404.15608682268 -0.000000008636 -1404.15608682399 -0.000000001310 -1404.15608682416 -0.000000000168 -1404.15608682420 -0.000000000044 -1404.15608682420 0.000000000005 -1404.15608682 23 1.398413280213e+03 -6.848962705203e+03 2.269450545139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 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= 402652552 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= 660000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 2.98D+03 4.90D+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= 8.43D+02 6.56D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.76D+00 1.70D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.29D-03 7.04D-03. 89 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 8.02D-07 7.90D-05. 19 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 8.49D-11 1.03D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.51D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.13D-14 Solved reduced A of dimension 555 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.018 69.235 257.788 -1.177 -0.391 110.568 1128.295 320.129 631.079 -16.987 8.451 218.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3624.900S Wed Oct 4 18:19:24 2017 -88.31004 -18.80976 -18.79362 -18.77612 -18.77575 -14.03906 -14.03456 -14.03239 -9.97927 -9.97704 -9.97151 -9.96637 -9.95302 -9.93829 -9.93593 -9.93129 -9.93077 -9.92632 -9.91919 -9.91791 -9.91618 -9.90829 -7.90062 -5.92023 -5.91935 -5.91766 -0.99384 -0.98486 -0.93847 -0.90896 -0.89113 -0.86696 -0.81245 -0.78483 -0.74108 -0.72092 -0.71346 -0.68514 -0.67907 -0.64312 -0.62990 -0.60083 -0.57348 -0.55747 -0.54477 -0.52673 -0.50492 -0.49909 -0.48377 -0.46983 -0.46852 -0.45298 -0.44499 -0.44082 -0.43025 -0.41626 -0.40587 -0.40325 -0.39949 -0.38765 -0.37545 -0.37373 -0.36606 -0.36339 -0.36241 -0.35057 -0.34513 -0.33804 -0.33445 -0.32815 -0.31798 -0.30311 -0.29388 -0.28986 -0.27731 -0.26809 -0.25972 -0.25086 -0.24943 -0.24243 -0.23776 -0.22096 -0.18427 -0.18273 -0.11688 -0.11234 -0.07765 -0.04462 -0.03816 -0.02631 -0.00283 0.00555 0.02073 0.02687 0.05666 0.06273 0.07179 0.08340 0.08903 0.10141 0.10657 0.10690 0.11319 0.12715 0.13738 0.13907 0.14525 0.14884 0.15019 0.15856 0.16380 0.16924 0.17227 0.18200 0.18472 0.19648 0.20769 0.21998 0.22602 0.24293 0.24686 0.24736 0.25520 0.26206 0.26441 0.28107 0.28254 0.28678 0.28832 0.29609 0.30155 0.31634 0.31769 0.32075 0.32401 0.33651 0.34464 0.34612 0.34977 0.35928 0.36117 0.37040 0.37577 0.37632 0.38042 0.38863 0.39258 0.39557 0.40253 0.40531 0.40855 0.41769 0.42524 0.42949 0.43677 0.44308 0.44976 0.45961 0.46209 0.47860 0.48348 0.50165 0.52030 0.52348 0.53332 0.53790 0.56620 0.57771 0.58852 0.59379 0.59894 0.60020 0.61073 0.61356 0.62731 0.63762 0.63946 0.64363 0.65520 0.67438 0.68592 0.69664 0.71879 0.73369 0.73829 0.76118 0.77825 0.77971 0.79912 0.80881 0.81141 0.81642 0.82031 0.85931 0.86389 0.88124 0.89899 0.91914 0.92300 0.93406 0.94316 0.95841 0.96984 0.98379 1.00076 1.01984 1.04410 1.05113 1.05690 1.06664 1.06784 1.07026 1.08285 1.09631 1.12887 1.14613 1.17003 1.17805 1.23353 1.24172 1.26373 1.28929 1.30561 1.32722 1.38402 1.41382 1.45021 1.45567 1.51588 1.56180 1.59965 1.79846 5.01727 5.06019 5.09288 7.31133 22.25463 22.26514 22.48667 22.52927 22.54200 22.55447 22.58083 22.61239 22.63097 22.64367 22.67161 22.69591 22.75757 22.76795 31.46527 31.49751 31.59665 41.36190 41.41482 41.45754 41.55183 191.54209 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 N N N 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 0.984280 -0.312120 -0.570369 -0.506086 -0.510334 -0.095862 -0.142509 -0.657105 -0.002859 0.262956 0.300999 0.139876 0.209857 -0.310463 -0.414164 -0.266154 -0.359287 -0.336272 -0.351497 -0.181002 -0.230515 -0.688436 0.321791 0.293628 0.285601 0.229767 0.256974 0.253794 0.241827 0.217897 0.217917 0.216467 0.230161 0.230067 0.347287 0.314686 0.379200 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 N N N C C C C C C C C C C C C C C 0.984280 -0.312120 -0.191170 -0.506086 -0.510334 -0.095862 -0.142509 0.004868 -0.002859 0.262956 0.300999 0.139876 0.209857 0.011328 -0.120535 0.019447 -0.129520 -0.079297 -0.097702 0.060825 0.205299 -0.011741 0.00000 -3.85180178e+00 7.90174166e-01 5.49243869e-01 5.09018024e+02 6.92346928e+01 2.57788440e+02 -1.17745486e+00 -3.91276199e-01 1.10567572e+02 -2.7554 -0.0017 0.0013 0.0016 3.5457 7.0940 13.8709 22.6257 37.5953 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 13.4200 22.6101 37.5874 51.8040 67.7310 75.7506 101.5567 107.5736 120.4766 139.6190 154.9568 172.8066 201.1297 218.6345 234.9424 241.8359 249.7258 265.9614 275.5300 292.0467 317.4500 325.9786 329.7353 363.2800 400.5250 421.6983 437.2348 451.8967 472.0907 474.2477 492.4412 533.4771 551.3176 553.0147 572.8192 587.2446 623.6076 630.1700 666.7057 689.8221 744.0305 749.6384 804.4046 807.6882 818.0755 824.0611 831.4433 862.2383 895.4198 897.4736 928.5184 938.0002 951.5898 961.8318 971.4576 978.6588 992.8457 1021.4783 1039.9651 1040.8865 1050.8496 1079.3242 1114.8068 1124.7124 1138.4691 1145.4613 1158.0462 1177.0974 1228.2927 1261.3385 1264.4407 1286.2328 1332.1588 1335.5509 1370.8016 1372.8572 1400.0338 1405.0208 1431.0636 1448.3944 1462.7370 1465.2040 1478.0407 1488.2083 1519.4005 1550.2610 1568.3106 1603.5257 1605.8883 1632.4001 2967.3738 2997.4418 3026.5995 3095.5720 3104.7845 3137.9421 3147.9902 3164.3126 3165.0003 3170.6691 3172.0600 3177.4614 3481.6297 3544.4338 3693.9770 5.6156 8.7665 6.2554 4.9117 3.5781 5.6555 4.0406 2.4311 3.5592 5.5340 1.9101 2.7381 4.9377 5.7035 2.2759 2.9350 3.1829 4.6325 3.8359 5.6638 5.2594 9.3346 3.2646 7.2292 2.9407 10.9805 2.0343 3.2818 4.5168 1.9098 7.3361 10.4107 1.1048 4.4659 6.3127 6.2910 6.8956 4.2126 7.4369 2.2111 3.6604 5.9821 1.5077 4.1755 1.3935 1.1653 11.7746 4.5273 4.3264 1.4640 1.3570 1.4873 1.3701 10.4165 5.1054 3.1556 1.3577 1.6840 2.4126 1.5921 1.3472 1.5730 2.1316 1.9818 1.4496 1.7060 1.4722 1.8074 2.7325 1.1377 1.4558 1.6836 5.2730 3.2518 2.6017 1.8880 1.2999 4.0062 2.9247 3.1114 1.0405 6.1051 1.0696 1.1054 3.6756 6.2754 5.9587 2.3183 4.7325 2.2704 1.0558 1.0362 1.1077 1.0989 1.1016 1.0891 1.0870 1.0919 1.0920 1.0925 1.0940 1.0995 1.0661 1.0448 1.1043 0.0006 0.0026 0.0052 0.0078 0.0097 0.0191 0.0246 0.0166 0.0304 0.0636 0.0270 0.0482 0.1177 0.1606 0.0740 0.1011 0.1169 0.1931 0.1716 0.2846 0.3123 0.5844 0.2091 0.5621 0.2779 1.1505 0.2291 0.3949 0.5931 0.2531 1.0482 1.7457 0.1978 0.8047 1.2204 1.2782 1.5799 0.9856 1.9476 0.6199 1.1939 1.9806 0.5748 1.6049 0.5495 0.4662 4.7958 1.9831 2.0438 0.6948 0.6893 0.7710 0.7310 5.6777 2.8387 1.7807 0.7885 1.0353 1.5373 1.0163 0.8765 1.0797 1.5608 1.4771 1.1070 1.3188 1.1632 1.4754 2.4290 1.0664 1.3713 1.6410 5.5134 3.4174 2.8804 2.0966 1.5012 4.6596 3.5289 3.8457 1.3116 7.7222 1.3768 1.4425 4.9995 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