Gaussian 09 GINC-KIMIK2020 CBGUSER 000219185 EM64L-G09RevD.01 28-Nov-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 278.26369999999986 0 1 AuxInfo=1/0/N:21,19,17,18,20,15,12,13,16,11,10,14,8,6,7,4,9,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s6;s1s7;s4;s8s10;s6;s7;s2s3;s8;s9;s12;s13;s15s17;s16s18;s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27161.inp" -scrdir="/scratch/" chk=000219185.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 000219185 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 5 9 14 4 7 14 5 10 6 8 12 9 13 11 15 16 11 22 23 17 24 18 25 21 19 26 20 27 19 28 20 29 30 31 32 33 34 1.7534 1.7558 1.2134 1.4428 1.4473 1.4328 1.3819 1.4321 1.4274 1.4224 1.4309 1.4063 1.4037 1.432 1.4301 1.3927 1.3702 1.0891 1.0911 1.3733 1.0917 1.3976 1.0929 1.4974 1.3725 1.0893 1.3995 1.0907 1.4246 1.0899 1.399 1.0904 1.089 1.0885 1.1039 1.0998 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 7 3 3 5 1 1 4 5 5 8 3 3 9 6 6 11 1 1 7 4 4 11 8 8 10 6 6 17 7 7 18 2 2 3 8 8 19 9 9 20 12 12 19 13 13 20 15 15 17 16 16 18 14 14 14 32 32 33 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 7 14 14 5 10 10 4 6 6 8 12 12 9 13 13 11 15 15 7 16 16 11 22 22 10 23 23 17 24 24 18 25 25 3 21 21 19 26 26 20 27 27 19 28 28 20 29 29 17 30 30 18 31 31 32 33 34 33 34 34 100.6387 117.0444 122.6116 119.9339 120.9097 119.0253 120.027 119.1544 119.4204 121.4245 118.1221 122.9964 118.8809 119.1135 121.177 119.7093 119.5516 119.393 121.051 119.6753 119.3589 120.9435 119.628 119.2578 121.1027 121.1601 118.4262 120.4101 120.4078 119.5188 120.0727 119.1649 120.1808 120.6286 119.2576 123.4439 117.296 120.4494 118.6863 120.8643 119.19 120.6473 120.1623 120.6739 120.639 118.6871 120.8183 119.3288 119.853 120.1904 120.9763 118.833 120.1649 119.8124 120.0227 109.4491 113.8079 111.802 107.1504 106.5534 107.7266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 9 5 5 7 7 14 14 4 4 14 14 4 4 7 7 3 3 10 10 3 3 5 5 1 1 4 4 5 5 12 12 5 5 8 8 3 3 13 13 3 3 9 9 6 6 15 15 6 6 11 11 1 1 7 7 4 4 22 22 6 6 24 24 7 7 25 25 2 2 2 3 3 3 8 8 26 26 9 9 27 27 12 12 28 28 13 13 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 9 9 4 4 4 4 7 7 7 7 14 14 14 14 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 4 6 7 16 5 10 5 10 9 13 9 13 2 21 2 21 1 6 1 6 11 22 11 22 8 12 8 12 11 15 11 15 17 24 17 24 1 16 1 16 18 25 18 25 10 23 10 23 19 26 19 26 20 27 20 27 8 23 8 23 19 28 19 28 20 29 20 29 32 33 34 32 33 34 17 30 17 30 18 31 18 31 15 30 15 30 16 31 16 31 -32.9157 146.8015 34.4586 -147.2432 41.9739 -135.7834 -130.6607 51.5819 -39.7705 140.3615 133.0715 -46.7966 -169.894 10.6682 17.6769 -161.7609 -0.7932 179.4955 176.9419 -2.7695 -179.1267 2.0954 3.0956 -175.6822 -179.398 0.9042 0.3126 -179.3851 1.8084 -178.9521 -178.4811 0.7584 179.0223 -1.2951 -0.6733 179.0094 -2.3015 179.4279 177.5685 -0.7021 179.7075 1.5393 -0.1598 -178.328 -1.4866 177.8358 179.2869 -1.3907 -0.3051 179.7291 178.9226 -1.0432 -177.1961 2.566 1.0799 -179.158 -0.9625 179.7285 177.7923 -1.5168 0.125 -179.9706 -179.5559 0.3485 0.6326 -179.3468 178.7924 -1.1871 -25.4929 -145.3353 92.3259 153.9193 34.0769 -88.2619 -0.2503 179.9287 179.7147 -0.1063 -0.6019 179.4076 179.6347 -0.3558 0.3453 -179.8299 -179.5609 0.2639 -0.2533 179.7372 179.726 -0.2835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10886 LenP2D= 35116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.64D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.01068 0.01339 0.01637 0.01704 0.01730 0.01735 0.01753 0.01790 0.01861 0.01915 0.01943 0.01978 0.01996 0.02029 0.02057 0.02073 0.02096 0.02101 0.02106 0.02115 0.02139 0.02150 0.02164 0.02205 0.02240 0.02275 0.03123 0.03894 0.07004 0.07580 0.14177 0.15529 0.15924 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16023 0.16034 0.16211 0.19782 0.20631 0.22000 0.22085 0.22370 0.22591 0.22808 0.22996 0.24237 0.24471 0.24729 0.24974 0.25286 0.26368 0.28883 0.29386 0.32231 0.33263 0.33688 0.33833 0.34484 0.34651 0.34705 0.34755 0.34785 0.34839 0.34904 0.34941 0.34964 0.35138 0.35630 0.36916 0.37683 0.38861 0.39040 0.39557 0.40033 0.40858 0.41126 0.41729 0.42185 0.43194 0.44708 0.45824 0.45936 0.46624 0.47665 0.48499 0.49209 0.49880 0.51813 0.92898 RFO step: Lambda=-4.28082604D-08. 1 2 0.00058672 0.00000035 0.00000018 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.47394 3.47857 2.38656 2.73076 2.73748 2.68832 2.65015 2.70740 2.71832 2.74287 2.70980 2.67613 2.67230 2.70963 2.70809 2.66493 2.63018 2.06798 2.07058 2.63983 2.06963 2.66766 2.06234 2.88243 2.63851 2.07184 2.67019 2.06878 2.70311 2.06981 2.67235 2.06923 2.06975 2.06935 2.08151 2.08075 2.08815 1.69319 2.03702 2.14572 2.09859 2.09578 2.09484 2.09093 2.06178 2.10667 2.11473 2.06440 2.14675 2.07197 2.06296 2.13456 2.08566 2.08258 2.07859 2.12186 2.07983 2.09292 2.11007 2.10153 2.07226 2.10939 2.10950 2.07720 2.09637 2.10789 2.07909 2.09616 2.08946 2.08294 2.11033 2.11591 2.11707 2.04973 2.11050 2.07154 2.10114 2.08362 2.09288 2.10668 2.10360 2.09258 2.08699 2.10339 2.08453 2.09526 2.09369 2.10006 2.08941 2.09379 2.08922 2.10014 1.86567 1.97928 1.93414 1.91880 1.87413 1.88916 -0.64073 2.49774 0.65902 -2.51108 0.83863 -2.24141 -2.23767 0.96548 -0.81249 2.32429 2.26568 -0.88073 -3.00601 0.16816 0.20310 -2.90592 0.00158 -3.13687 3.08176 -0.05669 -3.12536 0.01464 0.07761 -3.06557 -3.14133 0.01237 -0.00296 -3.13245 0.04260 -3.11761 -3.11057 0.01240 3.11507 -0.03593 -0.01436 3.11782 -0.03179 3.13860 3.11447 0.00168 3.12483 0.01532 -0.02164 -3.13115 -0.02259 3.10293 3.13810 -0.01957 -0.00074 3.14153 3.12179 -0.01911 -3.09284 0.04792 0.01973 -3.12268 -0.03763 3.12021 3.10558 -0.01976 0.00456 3.14069 -3.12753 0.00860 0.02026 -3.12407 3.12926 -0.01507 -0.51903 -2.63647 1.51794 2.58997 0.47253 -1.65624 -0.00925 3.13956 3.13164 -0.00273 -0.02114 3.12903 3.12129 -0.01173 0.00745 -3.14132 -3.12870 0.00572 0.00127 3.13423 -3.13756 -0.00460 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 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0.00012 0.00051 0.00040 -0.00027 -0.00033 -0.00007 -0.00013 -0.00064 -0.00070 0.00034 0.00045 0.00088 0.00099 0.00112 0.00131 0.00053 0.00073 -0.00029 -0.00018 -0.00023 -0.00012 0.00014 0.00017 0.00007 0.00010 0.00018 0.00026 0.00006 0.00014 0.00004 0.00003 -0.00004 -0.00004 -0.00009 -0.00003 -0.00001 0.00005 -0.00008 0.00000 -0.00018 -0.00011 -0.00010 -0.00005 0.00001 0.00006 -0.00009 -0.00010 -0.00008 -0.00009 0.00007 -0.00001 0.00006 -0.00002 0.00024 0.00009 0.00017 0.00003 0.00003 0.00005 0.00000 0.00001 0.00004 0.00006 -0.00002 0.00000 0.00002 0.00008 -0.00003 0.00003 -0.00098 -0.00088 -0.00098 -0.00117 -0.00107 -0.00117 -0.00004 -0.00009 0.00004 -0.00001 -0.00013 -0.00021 0.00001 -0.00007 -0.00002 0.00003 -0.00004 0.00001 0.00004 0.00012 -0.00002 0.00006 3.47404 3.47875 2.38657 2.73076 2.73731 2.68832 2.65007 2.70745 2.71828 2.74289 2.70973 2.67611 2.67233 2.70962 2.70804 2.66488 2.63012 2.06798 2.07056 2.63985 2.06962 2.66764 2.06233 2.88251 2.63851 2.07183 2.67019 2.06875 2.70302 2.06979 2.67228 2.06922 2.06973 2.06934 2.08151 2.08072 2.08807 1.69326 2.03718 2.14542 2.09876 2.09595 2.09475 2.09085 2.06175 2.10661 2.11482 2.06436 2.14680 2.07196 2.06293 2.13477 2.08548 2.08258 2.07856 2.12190 2.07998 2.09260 2.11025 2.10158 2.07215 2.10946 2.10949 2.07722 2.09636 2.10793 2.07917 2.09605 2.08951 2.08289 2.11033 2.11591 2.11699 2.04980 2.11054 2.07158 2.10107 2.08355 2.09292 2.10671 2.10358 2.09251 2.08708 2.10344 2.08446 2.09528 2.09369 2.09998 2.08950 2.09376 2.08923 2.10016 1.86556 1.97920 1.93414 1.91882 1.87419 1.88928 -0.64022 2.49813 0.65876 -2.51142 0.83856 -2.24154 -2.23831 0.96478 -0.81215 2.32474 2.26656 -0.87974 -3.00489 0.16947 0.20363 -2.90520 0.00128 -3.13705 3.08152 -0.05681 -3.12522 0.01482 0.07768 -3.06547 -3.14115 0.01263 -0.00290 -3.13230 0.04265 -3.11758 -3.11061 0.01236 3.11498 -0.03596 -0.01437 3.11787 -0.03187 3.13860 3.11429 0.00158 3.12473 0.01527 -0.02163 -3.13109 -0.02268 3.10282 3.13802 -0.01966 -0.00068 3.14153 3.12185 -0.01913 -3.09261 0.04802 0.01990 -3.12266 -0.03760 3.12026 3.10558 -0.01975 0.00460 3.14076 -3.12755 0.00861 0.02029 -3.12399 3.12923 -0.01504 -0.52001 -2.63735 1.51696 2.58880 0.47146 -1.65742 -0.00929 3.13947 3.13168 -0.00274 -0.02127 3.12882 3.12130 -0.01179 0.00743 -3.14128 -3.12874 0.00573 0.00131 3.13435 -3.13758 -0.00454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.003623 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.324179e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 5 9 14 4 7 14 5 10 6 8 12 9 13 11 15 16 11 22 23 17 24 18 25 21 19 26 20 27 19 28 20 29 30 31 32 33 34 1.8383 1.8408 1.2629 1.4451 1.4486 1.4226 1.4024 1.4327 1.4385 1.4515 1.434 1.4161 1.4141 1.4339 1.4331 1.4102 1.3918 1.0943 1.0957 1.3969 1.0952 1.4117 1.0913 1.5253 1.3962 1.0964 1.413 1.0948 1.4304 1.0953 1.4141 1.095 1.0953 1.0951 1.1015 1.1011 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 7 3 3 5 1 1 4 5 5 8 3 3 9 6 6 11 1 1 7 4 4 11 8 8 10 6 6 17 7 7 18 2 2 3 8 8 19 9 9 20 12 12 19 13 13 20 15 15 17 16 16 18 14 14 14 32 32 33 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 7 14 14 5 10 10 4 6 6 8 12 12 9 13 13 11 15 15 7 16 16 11 22 22 10 23 23 17 24 24 18 25 25 3 21 21 19 26 26 20 27 27 19 28 28 20 29 29 17 30 30 18 31 31 32 33 34 33 34 34 97.0125 116.7128 122.9408 120.2403 120.0791 120.0254 119.8017 118.1313 120.7031 121.1653 118.2814 122.9998 118.7153 118.1992 122.301 119.4993 119.3231 119.0945 121.5735 119.1658 119.9154 120.8983 120.4089 118.7319 120.8592 120.8655 119.0147 120.1134 120.7734 119.123 120.1013 119.7172 119.3436 120.9132 121.2327 121.2993 117.441 120.923 118.6903 120.3867 119.3828 119.9132 120.7039 120.5277 119.8959 119.5757 120.5155 119.435 120.0493 119.9597 120.3248 119.7142 119.9655 119.7035 120.3292 106.8951 113.4045 110.8181 109.9393 107.3798 108.2409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 9 9 5 5 7 7 14 14 4 4 14 14 4 4 7 7 3 3 10 10 3 3 5 5 1 1 4 4 5 5 12 12 5 5 8 8 3 3 13 13 3 3 9 9 6 6 15 15 6 6 11 11 1 1 7 7 4 4 22 22 6 6 24 24 7 7 25 25 2 2 2 3 3 3 8 8 26 26 9 9 27 27 12 12 28 28 13 13 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 9 9 4 4 4 4 7 7 7 7 14 14 14 14 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 4 6 7 16 5 10 5 10 9 13 9 13 2 21 2 21 1 6 1 6 11 22 11 22 8 12 8 12 11 15 11 15 17 24 17 24 1 16 1 16 18 25 18 25 10 23 10 23 19 26 19 26 20 27 20 27 8 23 8 23 19 28 19 28 20 29 20 29 32 33 34 32 33 34 17 30 17 30 18 31 18 31 15 30 15 30 16 31 16 -36.7111 143.1097 37.7593 -143.8744 48.05 -128.4233 -128.209 55.3177 -46.5523 133.172 129.8138 -50.4618 -172.2315 9.6346 11.6367 -166.4971 0.0903 -179.7296 176.5716 -3.2483 -179.0701 0.839 4.4468 -175.6442 -179.9851 0.7088 -0.1698 -179.4759 2.441 -178.6259 -178.2225 0.7105 178.4804 -2.0587 -0.8228 178.6381 -1.8215 179.8287 178.4462 0.0964 179.0395 0.8775 -1.2397 -179.4016 -1.2944 177.7845 179.7999 -1.1212 -0.0425 179.9967 178.8656 -1.0952 -177.2068 2.7459 1.1307 -178.9166 -2.1563 178.7749 177.9366 -1.1322 0.2612 179.9485 -179.1945 0.4929 1.1611 -178.9962 179.2936 -0.8637 -29.738 -151.0585 86.9717 148.3946 27.074 -94.8958 -0.5303 179.8834 179.4299 -0.1565 -1.2111 179.2804 178.8366 -0.6718 0.4269 -179.9842 -179.2615 0.3274 0.0728 179.5781 -179.769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.26369999999986 AuxInfo=1/0/N:21,19,17,18,20,15,12,13,16,11,10,14,8,6,7,4,9,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s6;s1s7;s4;s8s10;s6;s7;s2s3;s8;s9;s12;s13;s15s17;s16s18;s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902891 0.000000 2.991680 2.285805 0.000000 2.710093 3.604227 1.442802 0.000000 1.753363 4.674155 2.457563 1.381877 0.000000 2.751429 5.974095 3.775218 2.450248 1.427365 0.000000 2.739603 2.777674 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0.20996 0.63972 0.76163 0.76132 0.31929 0.62197 0.68466 1.13243 0.85925 0.97092 0.83953 1.07902 1.24529 1.09255 0.19535 0.41599 0.37610 1.15916 0.83101 0.81046 0.78680 0.95256 0.98454 1.15206 0.09162 0.16710 0.43175 1.17431 0.81392 0.75564 0.31435 0.81265 0.92053 0.86135 -0.03650 -0.21502 0.05305 1.17425 0.81369 0.73277 0.73765 0.92833 0.88469 0.83295 0.15786 0.18344 0.20229 1.17429 0.81374 0.75278 0.43841 0.90931 0.90206 0.82076 -0.19611 -0.13629 0.11414 1.17433 0.81394 0.75989 0.30646 0.89300 0.83745 0.85709 -0.13271 -0.09222 0.09493 1.17432 0.81378 0.75575 0.44005 0.92562 0.88764 0.81088 -0.11849 -0.16995 0.07798 1.17428 0.81384 0.74346 0.63979 0.86118 0.94828 0.83241 0.09085 0.09238 0.15611 1.17433 0.81398 0.75188 0.52245 0.93817 0.89222 0.80731 0.10031 0.17232 0.18786 1.17434 0.81397 0.75096 0.55798 0.93311 0.89001 0.81094 0.17842 0.15713 0.22364 1.17433 0.81398 0.75236 0.53276 0.93538 0.89561 0.80348 0.08646 0.16088 0.23365 1.17436 0.81401 0.75716 0.52469 0.88415 0.96042 0.78207 0.06716 0.13757 0.20021 1.17453 0.81406 0.79629 0.23323 0.88795 0.84704 0.76042 0.04637 0.10049 0.14927 1.17435 0.81397 0.75401 0.53690 0.91598 0.91056 0.80404 0.08375 0.19688 0.23624 1.17434 0.81405 0.75238 0.52299 0.89741 0.92990 0.80882 0.02298 0.14360 0.21505 1.17438 0.81409 0.75490 0.52572 0.93127 0.89849 0.79155 0.01572 0.14213 0.19602 1.17437 0.81413 0.75495 0.52331 0.91162 0.91321 0.80004 0.17300 -0.04393 0.22204 1.17438 0.81412 0.75461 0.52524 0.94369 0.88707 0.79308 0.15418 0.01888 0.18128 1.17438 0.81414 0.75580 0.51829 0.89046 0.93690 0.79426 0.07339 0.09766 0.18598 1.17415 0.81427 0.72635 0.71199 0.92866 0.90664 0.92198 0.19724 0.19420 0.21322 0.51764 0.22083 0.51747 0.23763 0.51547 0.22880 0.50930 0.20399 0.51903 0.23295 0.51597 0.22963 0.51834 0.24702 0.51763 0.24718 0.51873 0.24609 0.51846 0.24579 0.50400 0.23314 0.50720 0.22981 0.50729 0.25137 3.0413 -0.0378 1.0172 3.2071 -122.3835 -115.6845 -130.6599 9.1733 -4.0000 4.1884 0.5258 7.2248 -7.7506 9.1733 -4.0000 4.1884 86.6403 20.2621 26.5265 12.8746 -47.5304 51.1328 -1.5611 22.4697 8.2615 12.9566 -5302.9969 -2116.5527 -567.9715 89.0146 -107.8025 41.4267 12.1726 7.6532 -23.5005 -1299.6849 -1081.7180 -455.5059 56.6810 -15.0481 -21.5025 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 0 278.26369999999986 AuxInfo=1/0/N:21,19,17,18,20,15,12,13,16,11,10,14,8,6,7,4,9,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s6;s1s7;s4;s8s10;s6;s7;s2s3;s8;s9;s12;s13;s15s17;s16s18;s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897437 0.000000 3.016284 2.341343 0.000000 2.788776 3.664705 1.445054 0.000000 1.838329 4.722367 2.467042 1.402400 0.000000 2.854652 6.041661 3.794733 2.474647 1.438470 0.000000 2.816868 2.822100 1.448610 2.463458 2.980380 4.360166 0.000000 4.191186 6.430925 4.298022 2.853006 2.480813 1.451463 5.118143 0.000000 1.840779 4.027816 2.458194 2.943885 2.755754 4.038371 1.416149 5.118328 0.000000 4.133414 4.303966 2.492530 1.432694 2.452854 2.859757 3.622410 2.457818 4.281271 0.000000 4.673190 5.665408 3.767042 2.451217 2.835786 2.490225 4.792369 1.433873 5.187530 1.391829 0.000000 3.180680 7.218055 4.991382 3.800894 2.524344 1.433965 5.331728 2.482539 4.666915 4.292978 3.790511 0.000000 4.136585 2.900011 2.507494 3.653860 4.329435 5.653801 1.414122 6.288849 2.444880 4.551704 5.793353 6.640775 0.000000 4.128183 1.262913 1.422599 2.519459 3.636694 4.880116 2.489579 5.208220 3.614613 3.145783 4.469444 6.105710 3.098309 0.000000 5.340249 7.842701 5.730834 4.285797 3.788460 2.486613 6.516598 1.433059 6.412584 3.772947 2.502284 2.837298 7.676745 6.608797 0.000000 2.822490 4.994963 3.763467 4.300325 4.011320 5.142275 2.458713 6.278435 1.410221 5.573512 6.429709 5.537459 2.836728 4.828689 7.487755 0.000000 4.574348 8.462959 6.233864 4.935397 3.793206 2.461200 6.655122 2.847051 6.035156 5.125774 4.280610 1.396938 7.935294 7.300556 2.447528 6.859392 0.000000 4.651509 4.120999 3.787458 4.813147 5.219341 6.492583 2.443711 7.270874 2.811376 5.786638 6.933732 7.283555 1.411667 4.442730 8.603715 2.447960 8.585728 0.000000 5.498686 8.741813 6.550343 5.135754 4.294759 2.857215 7.171243 2.461628 6.799037 4.919397 3.777646 2.455108 8.397605 7.521270 1.396242 7.740805 1.430425 9.185344 0.000000 4.137094 5.025469 4.278631 5.076878 5.095681 6.281486 2.830864 7.270755 2.437347 6.220484 7.212140 6.812566 2.453559 5.158664 8.524561 1.413005 8.114675 1.414148 8.897294 0.000000 4.811619 2.433730 2.519985 2.922643 3.990680 4.943843 3.852893 5.009776 4.797183 3.104384 4.195935 6.189453 4.600799 1.525317 6.283765 6.117926 7.222992 5.955590 7.266255 6.604766 0.000000 4.966774 3.981286 2.697679 2.181173 3.432708 3.953178 3.863132 3.455094 4.808969 1.094327 2.167312 5.386286 4.512518 2.973068 4.666276 6.059648 6.196165 5.829292 5.898445 6.494918 2.898212 0.000000 5.768590 6.341709 4.650814 3.446496 3.931404 3.479189 5.717053 2.186467 6.216482 2.160559 1.095705 4.665146 6.598393 5.188768 2.728426 7.438914 4.914398 7.768319 4.119043 8.142146 4.757413 2.502955 0.000000 2.711499 7.272441 5.120494 4.157392 2.762005 2.187323 5.229186 3.474139 4.316718 4.939239 4.672304 1.095201 6.534307 6.262601 3.932395 5.014793 2.164604 7.017710 3.448843 6.368168 6.503817 6.013481 5.623372 0.000000 4.985322 2.501657 2.736731 3.950105 4.898150 6.189982 2.168717 6.620305 3.431019 4.579677 5.899522 7.313737 1.091342 2.920410 8.016318 3.927992 8.562258 2.183294 8.878034 3.446783 4.368377 4.279139 6.575455 7.325905 0.000000 6.317623 8.329818 6.337435 4.914698 4.660521 3.475117 7.220414 2.182715 7.269712 4.109086 2.722670 3.933647 8.299686 7.099625 1.096372 8.374021 3.446366 9.291784 2.167990 9.329167 6.649441 4.820385 2.488932 5.028720 8.522695 0.000000 2.946620 5.971325 4.631644 4.966879 4.387541 5.332913 3.447222 6.591620 2.174166 6.261137 6.959447 5.440169 3.931327 5.734790 7.680252 1.094753 6.706059 3.444741 7.736029 2.185122 6.925118 6.869045 7.996606 4.746365 5.022589 8.636730 0.000000 5.160149 9.365321 7.148863 5.913636 4.682924 3.453010 7.460663 3.942285 6.691089 6.196900 5.375806 2.162486 8.740209 8.233452 3.434385 7.376218 1.095295 9.282049 2.189152 8.675718 8.185743 7.274167 5.991557 2.492152 9.437413 4.345430 7.069678 0.000000 5.746327 4.638368 4.673429 5.752182 6.259000 7.517472 3.433150 8.218778 3.906351 6.608039 7.785182 8.338445 2.170505 5.155702 9.547020 3.440455 9.620288 1.094991 10.175499 2.179360 6.675051 6.517755 8.549325 8.091357 2.510549 10.182809 4.351723 10.324347 0.000000 6.556163 9.803660 7.629077 6.205397 5.389988 3.952398 8.258258 3.455784 7.874054 5.894806 4.665842 3.440934 9.469062 8.573913 2.166412 8.776958 2.190630 10.241808 1.095265 9.933880 8.250407 6.824506 4.823488 4.345184 9.936880 2.503825 8.725582 2.513935 11.221552 0.000000 4.996466 6.019538 5.373590 6.140127 6.072720 7.188491 3.925917 8.215401 3.429510 7.272898 8.219760 7.594477 3.445966 6.229178 9.416392 2.174663 8.860010 2.182411 9.706074 1.095055 7.684289 7.552321 9.143972 7.068827 4.353900 10.239824 2.514645 9.336240 2.515432 10.714217 0.000000 5.449709 2.560828 3.350589 3.928839 4.879913 5.860719 4.523319 5.999057 5.432065 4.201108 5.246806 7.019161 5.163955 2.125188 7.234364 6.684210 8.064550 6.455346 8.161687 7.120203 1.101489 3.966303 5.776673 7.250163 4.887028 7.602608 7.477896 8.980980 7.115470 9.131169 8.165867 0.000000 4.343678 3.309398 2.682997 2.592067 3.393141 4.164752 4.062874 4.246321 4.740055 2.801227 3.639219 5.339662 5.071985 2.207541 5.454359 6.126702 6.309405 6.379515 6.360609 6.829336 1.101084 2.947762 4.277719 5.698686 5.034067 5.875241 6.806059 7.252453 7.213824 7.327990 7.911395 1.803573 0.000000 5.615780 2.956294 3.083326 3.309341 4.530325 5.324616 4.441891 5.096999 5.513759 3.006603 4.034273 6.662695 5.031451 2.178455 6.296956 6.825325 7.581875 6.435311 7.425153 7.215700 1.105002 2.470228 4.359533 7.117660 4.616648 6.487604 7.682281 8.602563 7.066869 8.356643 8.298887 1.778044 1.787484 0.000000 0.5101886 0.2164770 0.1712404 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10859 LenP2D= 34911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.89D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1220.19480048885 -1220.09287313595 0.101927352895 -1220.42073036762 -0.327857231672 -1220.49027231091 -0.069541943286 -1220.58324789586 -0.092975584953 -1220.58716438501 -0.003916489146 -1220.58847116712 -0.001306782110 -1220.58858800571 -0.000116838590 -1220.58861577258 -0.000027766871 -1220.58871949278 -0.000103720201 -1220.58871952327 -0.000000030492 -1220.58871996943 -0.000000446152 -1220.58872016875 -0.000000199320 -1220.58872022716 -0.000000058411 -1220.58872023089 -0.000000003734 -1220.58872023106 -0.000000000169 -1220.58872023110 -0.000000000043 -1220.58872023110 0.000000000002 -1220.58872023 18 1.216431843841e+03 -6.259387933630e+03 2.122215294521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19653444e+00 -1.48662407e-02 4.00188158e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012301754 -0.029798349 -0.036471538 -0.070649170 0.014575376 -0.004235855 0.008151719 -0.005517573 -0.005458068 -0.009326751 0.017887589 0.005346322 0.011579087 0.007220338 0.007332536 -0.001063135 -0.007497829 -0.003199585 -0.000424037 0.012496030 0.003425203 0.007400985 0.012181991 0.006816618 -0.011384436 0.008214765 0.009463769 -0.013483339 -0.002916807 -0.000677572 0.016843539 0.000942874 0.002643689 -0.015633108 -0.001276244 -0.003440966 -0.003088618 0.008465995 0.004873432 0.053907799 -0.019071246 0.007841276 -0.008452852 0.012125199 0.005298999 -0.002951508 -0.010323943 -0.000086522 0.016177666 -0.003521148 0.000568846 -0.010271286 0.000395307 0.004682883 0.011451524 -0.011608077 -0.004449625 -0.005398498 -0.008315250 0.000552170 0.009805831 0.012252383 -0.012468963 -0.001804420 0.001777581 0.001342864 0.001535735 0.002482505 0.001548659 -0.001377913 -0.001431527 -0.000733166 0.001942774 -0.002201673 0.000072038 0.002213212 0.003424103 0.002260752 0.002198394 -0.001889837 -0.000985502 0.001022776 -0.003436891 -0.001498692 -0.002931330 0.000168777 0.001456903 0.004316676 0.000472469 0.000970665 -0.002211785 -0.003904349 0.000580879 -0.003552974 -0.001986479 0.002471439 0.002084312 -0.002235753 0.001831152 0.001071376 0.001849695 0.002324961 0.070649170 0.012153605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.60338715212 -1220.60340316113 -0.000016009008 -1220.60340287720 0.000000283932 -1220.60340325344 -0.000000376243 -1220.60340328872 -0.000000035282 -1220.60340329666 -0.000000007935 -1220.60340329730 -0.000000000644 -1220.60340329730 0.000000000004 -1220.60340329729 0.000000000011 -1220.60340330 9 1.215359317425e+03 -6.217729347246e+03 2.102030972716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.109900 -18.740823 -14.054757 -10.011474 -9.967269 -9.960307 -9.954684 -9.949059 -9.936638 -9.932399 -9.925938 -9.922286 -9.919014 -9.918962 -9.918868 -9.918543 -9.917253 -9.915133 -9.913700 -9.912541 -9.902860 -7.711160 -5.734177 -5.729556 -5.720325 -0.957763 -0.885963 -0.811067 -0.790864 -0.762943 -0.743376 -0.707253 -0.699596 -0.685029 -0.672476 -0.666501 -0.635197 -0.589667 -0.586024 -0.568215 -0.552059 -0.532342 -0.518646 -0.494252 -0.474167 -0.467531 -0.441782 -0.431636 -0.426352 -0.420281 -0.406416 -0.405130 -0.400649 -0.393341 -0.384279 -0.378052 -0.373576 -0.365454 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0.611878 0.620617 0.626690 0.642222 0.665457 0.671280 0.690626 0.696706 0.703053 0.726538 0.750661 0.760650 0.766881 0.777782 0.796941 0.804433 0.832711 0.844977 0.857187 0.886167 0.897183 0.915532 0.922112 0.938108 0.952956 0.959213 0.966369 0.976485 0.984611 0.995416 1.003824 1.004760 1.033039 1.082457 1.101713 1.116327 1.127703 1.137915 1.162711 1.168921 1.184265 1.201471 1.210770 1.225305 1.251275 1.293334 1.296658 1.322917 1.416463 1.439735 1.469572 1.523839 1.659182 5.128893 5.176738 5.265043 7.517235 22.252096 22.324364 22.422117 22.462724 22.528499 22.561344 22.567709 22.572072 22.595255 22.618012 22.650923 22.662286 22.677216 22.677657 22.735799 22.755336 22.771820 22.797395 31.539056 41.546748 191.788271 121.095925 29.117222 22.045322 15.958584 15.955230 15.955538 15.952927 15.953983 15.953340 15.953475 15.953971 15.954088 15.954935 15.954890 15.954654 15.955899 15.954297 15.956108 15.954450 15.955919 15.954829 18.392575 17.452830 17.459852 17.472843 2.416001 2.039782 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1.809421 1.884268 1.893851 2.308415 1.788004 2.096229 1.893243 1.900789 1.892538 1.996444 1.956058 1.753932 1.888526 2.334632 2.253688 2.423355 2.633499 2.495486 2.000261 2.057681 2.006297 1.926589 2.276726 2.289856 2.079044 2.089583 2.318334 2.038421 3.431294 2.537350 2.183005 3.323417 2.266195 2.539408 2.856661 2.259392 2.539911 2.498215 2.170805 2.071700 2.467875 2.371579 2.445983 2.414199 2.534742 2.678519 2.600093 2.576362 2.843002 2.915432 2.862452 2.939538 2.963607 2.824664 2.980840 2.793202 2.927536 2.944731 2.888635 2.978400 2.987065 2.712058 2.752661 2.738485 2.722382 2.829724 2.918783 2.861236 2.874361 2.764624 2.838826 2.893659 2.901939 2.845452 2.694175 3.074700 2.955190 2.957698 2.928581 4.165287 5.143276 13.854467 13.856379 13.870886 29.830975 57.408870 57.408415 57.405980 57.406504 57.406548 57.399820 57.406381 57.402818 57.406611 57.390722 57.397106 57.398102 57.404490 57.402990 57.398063 57.388727 57.383113 57.386479 80.071507 105.845940 495.370803 1.215359317425D+03 PT4020.700S 2017-11-28T07:54:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.295358 -0.206425 -0.367076 0.545703 -0.647915 0.406909 0.487831 0.402419 -0.352586 -0.360846 -0.490495 -0.388906 -0.301798 0.190334 -0.426678 -0.281527 -0.244279 -0.242738 -0.246546 -0.241270 -0.788706 0.261532 0.244894 0.255732 0.286713 0.248026 0.254403 0.234633 0.235183 0.235182 0.235749 0.262857 0.262991 0.241341 0.00000 -9.96031 -9.95468 -9.94906 -9.93664 -9.93240 -9.92594 -9.92229 -9.91901 -9.91896 -9.91887 -9.91854 -9.91725 -9.91513 -9.91370 -9.91254 -9.90286 -7.71116 -5.73418 -5.72956 -5.72032 -0.95776 -0.88596 -0.81107 -0.79086 -0.76294 -0.74338 -0.70725 -0.69960 -0.68503 -0.67248 -0.66650 -0.63520 -0.58967 -0.58602 -0.56821 -0.55206 -0.53234 -0.51865 -0.49425 -0.47417 -0.46753 -0.44178 -0.43164 -0.42635 -0.42028 -0.40642 -0.40513 -0.40065 -0.39334 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10990 -18.74082 -14.05476 -10.01147 -9.96727 -9.96031 -9.95468 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5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74105 1.22732 0.97833 1.00662 1.08011 0.88010 1.79186 1.80280 1.80056 0.21150 0.21001 0.21070 0.62056 0.75845 0.72520 0.35832 0.67514 0.67518 1.13252 0.85918 0.97404 0.86256 1.04530 1.24138 1.08993 0.21702 0.42686 0.39111 1.15916 0.83103 0.81061 0.78265 0.95269 0.98987 1.14684 0.08600 0.16593 0.42122 1.17434 0.81396 0.75545 0.33966 0.80773 0.91110 0.86188 -0.03220 -0.16950 0.03308 1.17438 0.81369 0.73097 0.75714 0.90941 0.85862 0.81244 0.16095 0.20293 0.20061 1.17433 0.81377 0.75207 0.46720 0.90197 0.88999 0.81933 -0.19883 -0.14069 0.08500 1.17436 0.81397 0.75976 0.32690 0.88233 0.83461 0.85823 -0.11135 -0.09818 0.06558 1.17435 0.81381 0.75530 0.45483 0.91996 0.87524 0.81209 -0.12330 -0.14233 0.05855 1.17441 0.81385 0.74158 0.66071 0.83160 0.93615 0.81168 0.12475 0.07211 0.16034 1.17436 0.81401 0.75186 0.53280 0.92956 0.88300 0.80919 0.09101 0.17843 0.17695 1.17436 0.81400 0.75083 0.56978 0.92222 0.88109 0.81538 0.17098 0.15645 0.22041 1.17437 0.81400 0.75228 0.55186 0.92487 0.88620 0.80586 0.10379 0.16135 0.23395 1.17439 0.81403 0.75791 0.52791 0.86902 0.95284 0.79090 0.07692 0.13985 0.19613 1.17461 0.81410 0.79470 0.26609 0.87575 0.83569 0.74545 0.03705 0.11483 0.16585 1.17438 0.81400 0.75309 0.55407 0.90912 0.89607 0.80850 0.07787 0.19907 0.23558 1.17438 0.81407 0.75331 0.53600 0.88083 0.92557 0.81074 0.02467 0.14547 0.20519 1.17441 0.81412 0.75505 0.53489 0.92033 0.88897 0.79428 0.02534 0.14458 0.18938 1.17441 0.81416 0.75538 0.53141 0.89563 0.90389 0.80805 0.17337 -0.03981 0.21412 1.17441 0.81414 0.75484 0.53538 0.93732 0.87321 0.79448 0.15033 0.03523 0.17397 1.17442 0.81417 0.75593 0.53084 0.87510 0.93022 0.79859 0.09178 0.09283 0.17521 1.17418 0.81429 0.72687 0.71492 0.92252 0.89731 0.92043 0.19326 0.18691 0.21611 0.51441 0.22949 0.51477 0.24182 0.51355 0.23110 0.51122 0.21228 0.51569 0.23951 0.51371 0.23546 0.51551 0.25239 0.51498 0.25224 0.51556 0.25215 0.51506 0.25183 0.50448 0.23319 0.50739 0.23489 0.50505 0.25752 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 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.246180 -0.239910 -0.346008 0.504516 -0.621153 0.435861 0.493791 0.401500 -0.327172 -0.341175 -0.475501 -0.408531 -0.299901 0.175879 -0.421735 -0.270238 -0.241355 -0.230609 -0.243318 -0.239081 -0.766801 0.256106 0.243412 0.255347 0.276496 0.244803 0.250827 0.232101 0.232781 0.232292 0.233110 0.262333 0.257721 0.237429 0.00000 1.32890022e+00 -1.54574052e-01 6.50532142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3777 -0.3929 1.6535 3.7812 -122.7250 -116.4167 -130.6513 10.2583 -5.7732 5.5717 0.5393 6.8477 -7.3870 10.2583 -5.7732 5.5717 98.6635 15.8675 40.2660 12.6979 -54.6456 65.4225 0.0656 21.1327 13.9908 12.1831 -5371.1946 -2115.0346 -675.0507 105.5364 -139.8410 55.1242 22.0910 -7.8028 -16.8012 -1309.4484 -1096.4685 -468.2516 68.1638 -28.6233 -12.6006 0 -1220.6034033 6.184E-9 2.067E-5 0.4009656,5.0910763,-5.4920419,7.6268221,-4.2921971,4.1424507 C01 [X(C18H13N1O1S1)] 1.3289002 -0.1545741 0.6505321 @ 0.000011942 -0.000025714 -0.000016229 0.000011808 0.000002039 0.000004241 -0.000055026 -0.000056129 -0.000003568 -0.000011585 -0.000026429 -0.000027150 0.000033441 0.000058114 0.000030229 -0.000003214 -0.000032920 -0.000015878 0.000041008 0.000055269 -0.000010908 0.000010610 0.000010249 0.000011040 -0.000075308 0.000026468 0.000040688 0.000038439 0.000008390 0.000009530 -0.000019177 -0.000000377 -0.000000170 -0.000014209 0.000025567 0.000012157 -0.000019264 -0.000037541 -0.000007292 0.000021341 -0.000010205 0.000010864 -0.000015204 -0.000007480 0.000000349 0.000034712 -0.000013525 -0.000022404 0.000023709 0.000014029 0.000015489 0.000016939 -0.000017305 -0.000016313 -0.000013934 -0.000019445 -0.000007041 -0.000008186 0.000020541 0.000003690 0.000014427 0.000046584 0.000003086 -0.000007794 -0.000006102 -0.000001170 -0.000006848 -0.000006070 0.000002565 0.000012015 -0.000000055 0.000001918 -0.000000522 0.000002052 -0.000005486 0.000001380 -0.000007694 0.000002011 -0.000002505 0.000007520 -0.000001371 -0.000008189 0.000003331 0.000002078 0.000001962 0.000002274 -0.000009958 -0.000006913 0.000008605 0.000008233 0.000000358 0.000005387 -0.000012606 0.000000257 -0.000006567 0.000002904 -0.000004187 -0.000007176 0.000005562 -0.000002287 -0.000015684 -0.000009089 278.26369999999986 AuxInfo=1/0/N:21,19,17,18,20,15,12,13,16,11,10,14,8,6,7,4,9,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s6;s1s7;s4;s8s10;s6;s7;s2s3;s8;s9;s12;s13;s15s17;s16s18;s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219185 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:21,19,17,18,20,15,12,13,16,11,10,14,8,6,7,4,9,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s6;s1s7;s4;s8s10;s6;s7;s2s3;s8;s9;s12;s13;s15s17;s16s18;s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2616.inp" -scrdir="/scratch/" chk=000219185-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 000219185 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000071 0.000021 0.009501 0.001847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660409e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.7356844384 244 568 244 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 278.26369999999986 AuxInfo=1/0/N:21,19,17,18,20,15,12,13,16,11,10,14,8,6,7,4,9,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s6;s1s7;s4;s8s10;s6;s7;s2s3;s8;s9;s12;s13;s15s17;s16s18;s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897437 0.000000 3.016285 2.341343 0.000000 2.788776 3.664706 1.445055 0.000000 1.838329 4.722367 2.467042 1.402399 0.000000 2.854653 6.041661 3.794734 2.474646 1.438471 0.000000 2.816867 2.822100 1.448610 2.463458 2.980380 4.360166 0.000000 4.191187 6.430926 4.298022 2.853006 2.480813 1.451463 5.118143 0.000000 1.840778 4.027816 2.458195 2.943885 2.755755 4.038372 1.416149 5.118328 0.000000 4.133414 4.303966 2.492530 1.432694 2.452853 2.859757 3.622410 2.457818 4.281271 0.000000 4.673190 5.665408 3.767042 2.451216 2.835785 2.490225 4.792369 1.433873 5.187530 1.391829 0.000000 3.180680 7.218055 4.991383 3.800893 2.524344 1.433965 5.331728 2.482538 4.666915 4.292977 3.790511 0.000000 4.136585 2.900011 2.507494 3.653861 4.329435 5.653801 1.414123 6.288849 2.444880 4.551704 5.793352 6.640775 0.000000 4.128183 1.262913 1.422599 2.519459 3.636693 4.880116 2.489579 5.208220 3.614613 3.145782 4.469444 6.105710 3.098309 0.000000 5.340249 7.842701 5.730835 4.285797 3.788460 2.486612 6.516598 1.433058 6.412584 3.772946 2.502284 2.837297 7.676745 6.608796 0.000000 2.822489 4.994963 3.763466 4.300324 4.011319 5.142274 2.458712 6.278435 1.410220 5.573511 6.429708 5.537459 2.836728 4.828688 7.487754 0.000000 4.574349 8.462960 6.233864 4.935396 3.793207 2.461199 6.655122 2.847051 6.035157 5.125774 4.280610 1.396938 7.935294 7.300556 2.447528 6.859392 0.000000 4.651508 4.120999 3.787458 4.813147 5.219340 6.492583 2.443711 7.270874 2.811376 5.786638 6.933732 7.283555 1.411667 4.442730 8.603715 2.447960 8.585728 0.000000 5.498686 8.741812 6.550343 5.135753 4.294759 2.857214 7.171242 2.461627 6.799037 4.919396 3.777646 2.455108 8.397605 7.521269 1.396241 7.740804 1.430425 9.185344 0.000000 4.137094 5.025470 4.278632 5.076878 5.095681 6.281486 2.830865 7.270755 2.437347 6.220484 7.212140 6.812566 2.453560 5.158665 8.524561 1.413005 8.114675 1.414149 8.897294 0.000000 4.811620 2.433731 2.519985 2.922644 3.990680 4.943844 3.852893 5.009776 4.797183 3.104384 4.195935 6.189453 4.600800 1.525317 6.283765 6.117926 7.222992 5.955590 7.266254 6.604767 0.000000 4.966774 3.981286 2.697679 2.181173 3.432708 3.953179 3.863132 3.455095 4.808970 1.094327 2.167313 5.386286 4.512517 2.973067 4.666276 6.059647 6.196166 5.829292 5.898445 6.494918 2.898212 0.000000 5.768590 6.341709 4.650814 3.446496 3.931404 3.479190 5.717053 2.186467 6.216482 2.160559 1.095706 4.665146 6.598393 5.188767 2.728427 7.438914 4.914399 7.768319 4.119043 8.142146 4.757412 2.502955 0.000000 2.711499 7.272441 5.120495 4.157391 2.762005 2.187323 5.229186 3.474139 4.316718 4.939239 4.672304 1.095201 6.534307 6.262601 3.932395 5.014792 2.164605 7.017709 3.448844 6.368167 6.503818 6.013481 5.623372 0.000000 4.985321 2.501657 2.736731 3.950106 4.898150 6.189982 2.168717 6.620305 3.431019 4.579677 5.899523 7.313737 1.091341 2.920410 8.016318 3.927992 8.562258 2.183294 8.878034 3.446783 4.368377 4.279139 6.575455 7.325905 0.000000 6.317624 8.329818 6.337435 4.914698 4.660521 3.475117 7.220414 2.182715 7.269713 4.109086 2.722670 3.933647 8.299686 7.099624 1.096372 8.374021 3.446366 9.291784 2.167990 9.329167 6.649441 4.820385 2.488932 5.028721 8.522695 0.000000 2.946620 5.971326 4.631645 4.966880 4.387542 5.332913 3.447222 6.591620 2.174166 6.261137 6.959447 5.440169 3.931328 5.734790 7.680252 1.094753 6.706060 3.444740 7.736029 2.185121 6.925118 6.869045 7.996606 4.746366 5.022589 8.636730 0.000000 5.160149 9.365321 7.148863 5.913635 4.682924 3.453009 7.460663 3.942284 6.691089 6.196899 5.375805 2.162486 8.740208 8.233451 3.434384 7.376217 1.095295 9.282048 2.189152 8.675717 8.185742 7.274166 5.991557 2.492152 9.437413 4.345430 7.069678 0.000000 5.746326 4.638368 4.673429 5.752182 6.259000 7.517472 3.433150 8.218779 3.906351 6.608039 7.785182 8.338445 2.170505 5.155702 9.547020 3.440455 9.620288 1.094991 10.175499 2.179360 6.675052 6.517755 8.549325 8.091357 2.510550 10.182809 4.351723 10.324347 0.000000 6.556163 9.803660 7.629077 6.205396 5.389988 3.952397 8.258258 3.455783 7.874054 5.894806 4.665842 3.440934 9.469062 8.573912 2.166412 8.776957 2.190630 10.241808 1.095265 9.933879 8.250406 6.824506 4.823489 4.345184 9.936880 2.503825 8.725582 2.513934 11.221552 0.000000 4.996465 6.019537 5.373589 6.140126 6.072719 7.188490 3.925917 8.215401 3.429509 7.272897 8.219759 7.594477 3.445966 6.229178 9.416392 2.174663 8.860010 2.182410 9.706073 1.095054 7.684289 7.552321 9.143971 7.068826 4.353899 10.239824 2.514644 9.336240 2.515432 10.714216 0.000000 5.449709 2.560828 3.350589 3.928839 4.879912 5.860719 4.523320 5.999057 5.432065 4.201108 5.246806 7.019162 5.163955 2.125189 7.234364 6.684210 8.064550 6.455346 8.161686 7.120204 1.101489 3.966303 5.776673 7.250164 4.887028 7.602608 7.477897 8.980980 7.115471 9.131169 8.165867 0.000000 4.343678 3.309398 2.682997 2.592067 3.393141 4.164752 4.062874 4.246321 4.740055 2.801227 3.639219 5.339662 5.071985 2.207541 5.454359 6.126701 6.309405 6.379515 6.360609 6.829336 1.101084 2.947762 4.277719 5.698686 5.034067 5.875241 6.806059 7.252452 7.213825 7.327990 7.911394 1.803573 0.000000 5.615780 2.956294 3.083326 3.309341 4.530325 5.324617 4.441892 5.097000 5.513760 3.006603 4.034273 6.662695 5.031451 2.178455 6.296957 6.825325 7.581875 6.435311 7.425153 7.215701 1.105001 2.470229 4.359533 7.117660 4.616649 6.487605 7.682282 8.602563 7.066869 8.356643 8.298887 1.778044 1.787484 0.000000 C18H13NOS 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 0 278.26369999999986 AuxInfo=1/0/N:21,19,17,18,20,15,12,13,16,11,10,14,8,6,7,4,9,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:34SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s3;s6;s1s7;s4;s8s10;s6;s7;s2s3;s8;s9;s12;s13;s15s17;s16s18;s14;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5101886 0.2164771 0.1712404 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= 12246 NPrTT= 62607 LenC2= 10859 LenP2D= 34911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.89D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1220.22166899627 -1219.84640337671 0.375265619559 -1220.37179785850 -0.525394481794 -1220.51905473630 -0.147256877793 -1220.59472458191 -0.075669845614 -1220.60167894595 -0.006954364038 -1220.60301959938 -0.001340653427 -1220.60332246977 -0.000302870396 -1220.60336142112 -0.000038951352 -1220.60336548651 -0.000004065383 -1220.60339519939 -0.000029712886 -1220.60339535013 -0.000000150734 -1220.60339545375 -0.000000103624 -1220.60339578830 -0.000000334550 -1220.60339582692 -0.000000038623 -1220.60339582915 -0.000000002226 -1220.60339582924 -0.000000000090 -1220.60339582933 -0.000000000089 -1220.60339582929 0.000000000041 -1220.60339583 19 1.215359363350e+03 -6.217729452544e+03 2.102031008926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084158. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 7.86D+02 1.18D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.39D+02 1.50D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 9.24D-01 8.34D-02. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.48D-04 1.31D-03. 87 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.24D-07 2.80D-05. 17 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.25D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 5.54D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.425 5.978 228.946 -9.720 -22.256 128.383 621.332 50.899 492.574 -25.720 -97.236 250.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3226.400S 2017-11-28T08:08:27.000+01:00 -88.10990 -18.74082 -14.05476 -10.01147 -9.96727 -9.96030 -9.95468 -9.94906 -9.93664 -9.93240 -9.92594 -9.92229 -9.91901 -9.91896 -9.91887 -9.91854 -9.91725 -9.91513 -9.91370 -9.91254 -9.90286 -7.71116 -5.73418 -5.72956 -5.72033 -0.95776 -0.88596 -0.81107 -0.79086 -0.76294 -0.74338 -0.70725 -0.69960 -0.68503 -0.67248 -0.66650 -0.63520 -0.58967 -0.58602 -0.56822 -0.55206 -0.53234 -0.51865 -0.49425 -0.47417 -0.46753 -0.44178 -0.43164 -0.42635 -0.42028 -0.40642 -0.40513 -0.40065 -0.39334 -0.38428 -0.37805 -0.37358 -0.36545 -0.36195 -0.35403 -0.34373 -0.33514 -0.32800 -0.32308 -0.31917 -0.31150 -0.30802 -0.29802 -0.27829 -0.26267 -0.25302 -0.23694 -0.21835 -0.21587 -0.20608 -0.18894 -0.08560 -0.06234 -0.05077 -0.04458 -0.02954 -0.02039 -0.00043 0.01695 0.03341 0.08128 0.08671 0.09725 0.10484 0.10916 0.11796 0.12240 0.12379 0.13053 0.13280 0.13757 0.14045 0.14433 0.15105 0.15429 0.16376 0.17037 0.18594 0.19375 0.20303 0.20876 0.21661 0.21926 0.22617 0.23695 0.24180 0.24879 0.25174 0.25751 0.26395 0.26793 0.27114 0.28096 0.29046 0.29507 0.30402 0.30635 0.31464 0.32000 0.32961 0.33784 0.33885 0.34084 0.34301 0.35526 0.35596 0.36072 0.36577 0.36888 0.37214 0.37515 0.37980 0.38587 0.39059 0.39146 0.39395 0.40262 0.40992 0.41430 0.41604 0.42765 0.43337 0.43863 0.44240 0.44860 0.46049 0.46574 0.46887 0.48284 0.49498 0.50877 0.51173 0.53172 0.53566 0.54476 0.56328 0.57174 0.58026 0.58079 0.60015 0.60690 0.61188 0.62062 0.62669 0.64222 0.66546 0.67128 0.69063 0.69671 0.70305 0.72653 0.75066 0.76065 0.76688 0.77778 0.79695 0.80443 0.83271 0.84498 0.85719 0.88617 0.89718 0.91553 0.92211 0.93811 0.95296 0.95921 0.96637 0.97648 0.98461 0.99541 1.00382 1.00476 1.03304 1.08246 1.10171 1.11633 1.12770 1.13792 1.16271 1.16892 1.18427 1.20147 1.21077 1.22531 1.25128 1.29333 1.29666 1.32292 1.41646 1.43974 1.46957 1.52384 1.65918 5.12889 5.17674 5.26505 7.51724 22.25210 22.32436 22.42212 22.46272 22.52850 22.56134 22.56771 22.57207 22.59526 22.61801 22.65092 22.66229 22.67722 22.67766 22.73580 22.75534 22.77182 22.79740 31.53905 41.54675 191.78827 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 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.246167 -0.239913 -0.346014 0.504549 -0.621146 0.435866 0.493770 0.401503 -0.327184 -0.341201 -0.475499 -0.408533 -0.299875 0.175889 -0.421741 -0.270225 -0.241360 -0.230622 -0.243311 -0.239079 -0.766798 0.256116 0.243413 0.255349 0.276487 0.244803 0.250823 0.232104 0.232784 0.232288 0.233110 0.262332 0.257719 0.237428 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 S O N C C C C C C C C C C C C C C C C C C 0.246167 -0.239913 -0.346014 0.504549 -0.621146 0.435866 0.493770 0.401503 -0.327184 -0.085085 -0.232086 -0.153184 -0.023388 0.175889 -0.176937 -0.019402 -0.009256 0.002162 -0.011023 -0.005969 -0.009319 0.00000 -1.33209545e+00 -1.58456460e-01 -6.43062621e-01 3.29425368e+02 5.97817609e+00 2.28946302e+02 -9.72004182e+00 -2.22558347e+01 1.28382693e+02 -6.9620 -0.0023 -0.0018 -0.0009 3.4657 6.6158 43.9852 56.6740 78.4884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9753 56.6736 78.4839 89.5604 116.2382 126.4681 133.5915 172.0105 189.0161 222.7428 266.5811 276.2380 333.6848 353.5439 366.4856 376.0791 414.7540 417.0774 436.0201 448.2457 504.8820 516.8541 525.6641 535.9655 547.3023 569.2906 585.9508 609.8415 646.4403 656.9938 676.0688 697.9648 722.4116 756.2230 760.6558 786.5944 808.1397 823.1353 827.4147 857.8714 884.1637 894.4632 939.7392 954.0499 955.5968 972.1773 981.7044 994.4398 1003.8351 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