Gaussian 09 GINC-KIMIK2027 CBGUSER 000052765 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.22759999999988 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,18,16,6,17,5,7,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3;;s1;s2s6s7;s7;s7;s8s10;s8s11;s5;s5;s3;s3s4;s4s16;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25849.inp" -scrdir="/scratch/" chk=000052765.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052765 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 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 1 31.9720718 15.9949146 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 1.0078250 0 0 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 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 18 5 8 9 6 16 17 17 18 14 15 19 9 20 21 9 10 11 12 13 12 22 13 23 24 25 26 27 28 29 30 31 18 32 33 34 1.8151 1.7823 1.248 1.464 1.3539 1.3546 1.3145 1.3724 1.5239 1.524 1.0954 1.5353 1.0952 1.0953 1.4542 1.3948 1.3949 1.3949 1.3948 1.3949 1.0854 1.3949 1.0869 1.087 1.0873 1.0961 1.0964 1.0942 1.0959 1.0958 1.0958 1.3751 1.0812 1.0815 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 16 17 1 1 1 14 14 15 3 3 3 9 9 20 9 9 10 1 1 12 2 2 6 7 7 12 7 7 13 8 8 10 8 8 11 5 5 5 26 26 27 5 5 5 29 29 30 3 3 18 3 3 4 4 4 16 1 3 3 3 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 16 17 17 18 14 15 19 15 19 19 9 20 21 20 21 21 10 11 11 12 13 13 6 7 7 12 22 22 13 23 23 10 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 4 33 33 16 34 34 101.7304 125.5731 125.5146 108.9123 104.7564 109.7142 109.7128 108.9825 111.4102 109.0892 107.8791 113.677 106.5764 106.5889 109.8807 109.8724 110.1386 120.0046 119.994 120.0014 120.0025 119.9989 119.9986 119.5404 120.7195 119.74 119.9978 122.5173 117.4847 119.9962 121.4167 118.5872 120.0024 121.3015 118.6939 120.0036 121.0207 118.9757 111.9699 109.9998 112.6606 107.0878 108.4876 106.3315 111.8482 110.3927 111.3686 107.4444 108.3327 107.2604 104.0982 123.446 132.4557 111.0661 123.3412 125.5926 111.167 121.2953 127.5377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 16 16 16 17 17 17 6 6 17 17 6 6 16 16 18 18 17 17 1 1 1 15 15 15 19 19 19 1 1 1 14 14 14 19 19 19 3 3 20 20 21 21 10 10 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 12 12 7 7 22 22 7 7 23 23 3 3 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 5 5 5 8 8 6 6 6 6 6 6 16 16 16 16 17 17 17 17 17 17 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 14 15 19 12 13 9 20 21 9 20 21 18 32 18 32 4 33 4 33 3 33 16 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 7 2 7 2 7 2 6 2 6 12 22 12 22 13 23 13 23 10 24 10 24 11 25 11 25 8 24 8 24 8 25 8 25 4 34 4 34 58.6491 -178.6466 -60.7337 60.0013 -119.9979 89.9936 -148.812 -31.199 -90.0068 31.1876 148.8006 179.9839 -0.1099 -0.0158 179.8904 179.9944 0.0926 -0.0059 -179.9077 0.0248 179.924 -0.0354 -179.9678 57.1245 176.0721 -65.4885 -64.5686 54.379 172.8184 176.4419 -64.6105 53.8289 -61.889 178.5317 59.4946 59.8049 -59.7744 -178.8114 179.5138 59.9346 -59.1025 -0.1623 179.9134 -119.4912 60.5845 119.1767 -60.7476 -179.9166 0.0068 0.0786 -179.9981 -179.9906 -0.114 0.0143 179.8909 179.9997 -0.0151 -0.0052 179.98 -179.9888 0.5527 0.0104 -179.4481 179.9979 0.0522 -0.0013 -179.947 -0.017 179.4556 -179.8996 -0.4271 -0.0013 179.9455 -179.9869 -0.0401 0.0318 179.9589 -179.8621 0.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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= 10440 NPrTT= 52428 LenC2= 8723 LenP2D= 27732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00285 0.00296 0.00446 0.00470 0.01052 0.01372 0.01871 0.01933 0.02069 0.02125 0.02130 0.02157 0.02160 0.02168 0.02217 0.02275 0.02330 0.02348 0.02515 0.03103 0.03515 0.03771 0.03870 0.04879 0.05132 0.05479 0.05518 0.05747 0.05767 0.06233 0.07850 0.10230 0.12924 0.14891 0.15658 0.15904 0.15985 0.15999 0.16001 0.16011 0.16012 0.16039 0.16051 0.16107 0.16116 0.16226 0.16909 0.17639 0.20795 0.21131 0.22026 0.22072 0.22994 0.23837 0.24331 0.24599 0.24918 0.25056 0.25252 0.26175 0.26799 0.28965 0.29934 0.30604 0.34023 0.34095 0.34121 0.34140 0.34153 0.34171 0.34291 0.34383 0.34524 0.34934 0.35125 0.35175 0.35382 0.35829 0.35988 0.36033 0.36171 0.37884 0.38529 0.42235 0.43517 0.44878 0.45404 0.46475 0.47224 0.47600 0.48945 0.51950 0.53752 0.62696 0.82941 RFO step: Lambda=-3.00238963D-09. 1 2 3 0.00138951 0.00000148 0.00000000 0.00000105 0.00000010 0.00000010 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 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 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 3.62572 3.44289 2.38599 2.75515 2.64881 2.64228 2.54193 2.65828 2.90684 2.90920 2.08823 2.93189 2.08950 2.09469 2.82012 2.68704 2.69306 2.68131 2.69179 2.66101 2.07042 2.64839 2.06927 2.06679 2.07017 2.08670 2.09263 2.08521 2.08851 2.08930 2.08547 2.63764 2.05241 2.05636 2.05472 1.82679 2.21661 2.20239 1.86418 1.83512 1.93678 1.84716 1.85126 1.96870 1.94380 1.91010 1.99274 1.88773 1.92252 1.90257 1.89055 1.86341 2.15487 2.06464 2.06368 2.17746 2.02615 2.07931 2.10827 2.12847 2.04637 2.11306 2.10886 2.06127 2.11225 2.06173 2.10920 2.09772 2.11031 2.07512 2.10035 2.08902 2.09381 1.92632 1.91747 1.96042 1.88736 1.88338 1.88689 1.93952 1.90924 1.94883 1.88135 1.89246 1.89057 1.84618 2.13195 2.30422 1.94991 2.13901 2.19425 1.92936 2.11387 2.23991 1.25973 -2.88218 -0.85386 0.16149 -3.00496 1.14236 -3.01968 -0.98912 -2.00012 0.12103 2.15159 3.13411 -0.04638 -0.00674 3.09595 -3.13382 0.00314 0.00704 -3.13919 -0.00418 -3.14097 -0.00028 -3.13309 1.09769 -3.10581 -1.00490 -0.97156 1.10813 -3.07414 -3.12734 -1.04765 1.05327 -1.06886 3.13910 1.04659 1.05197 -1.02325 -3.11576 -3.05688 1.15108 -0.94143 -0.06522 3.09001 -2.17815 0.97707 2.08369 -1.04427 -3.12952 -0.00173 0.01156 3.13935 -3.14082 -0.00067 0.00128 3.14143 -3.14052 -0.00100 0.00059 3.14011 3.11436 -0.01792 -0.00167 -3.13395 -3.11469 0.02722 0.00353 -3.13775 -0.00073 3.13174 -3.14092 -0.00845 -0.00300 3.13827 3.14072 -0.00119 0.00446 3.13647 -3.09280 0.03922 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 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3.62570 3.44292 2.38599 2.75515 2.64880 2.64229 2.54192 2.65829 2.90686 2.90920 2.08823 2.93188 2.08949 2.09472 2.82013 2.68703 2.69307 2.68130 2.69179 2.66101 2.07042 2.64838 2.06927 2.06678 2.07016 2.08670 2.09262 2.08520 2.08851 2.08930 2.08547 2.63764 2.05240 2.05636 2.05472 1.82678 2.21661 2.20239 1.86418 1.83511 1.93677 1.84718 1.85126 1.96869 1.94381 1.91010 1.99280 1.88769 1.92259 1.90259 1.89046 1.86339 2.15488 2.06462 2.06368 2.17746 2.02613 2.07933 2.10828 2.12846 2.04636 2.11306 2.10885 2.06127 2.11224 2.06171 2.10923 2.09771 2.11032 2.07513 2.10034 2.08901 2.09383 1.92630 1.91747 1.96042 1.88736 1.88338 1.88690 1.93952 1.90923 1.94883 1.88135 1.89246 1.89058 1.84618 2.13194 2.30423 1.94991 2.13902 2.19425 1.92937 2.11387 2.23990 1.25996 -2.88196 -0.85363 0.16113 -3.00531 1.14035 -3.02165 -0.99110 -2.00298 0.11820 2.14876 3.13350 -0.04719 -0.00663 3.09587 -3.13336 0.00382 0.00678 -3.13922 -0.00390 -3.14091 -0.00048 -3.13315 1.09777 -3.10573 -1.00480 -0.97149 1.10819 -3.07406 -3.12726 -1.04757 1.05336 -1.06887 3.13909 1.04658 1.05196 -1.02326 -3.11577 -3.05690 1.15106 -0.94144 -0.06558 3.08977 -2.17852 0.97683 2.08339 -1.04445 -3.12948 -0.00181 0.01161 3.13928 -3.14080 -0.00062 0.00129 3.14147 -3.14055 -0.00101 0.00057 3.14011 3.11436 -0.01793 -0.00168 -3.13397 -3.11469 0.02720 0.00353 -3.13776 -0.00072 3.13176 -3.14094 -0.00846 -0.00299 3.13830 3.14071 -0.00119 0.00451 3.13637 -3.09252 0.03934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.009413 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.785340e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 18 5 8 9 6 16 17 17 18 14 15 19 9 20 21 9 10 11 12 13 12 22 13 23 24 25 26 27 28 29 30 31 18 32 33 34 1.9186 1.8219 1.2626 1.458 1.4017 1.3982 1.3451 1.4067 1.5382 1.5395 1.105 1.5515 1.1057 1.1085 1.4923 1.4219 1.4251 1.4189 1.4244 1.4081 1.0956 1.4015 1.095 1.0937 1.0955 1.1042 1.1074 1.1034 1.1052 1.1056 1.1036 1.3958 1.0861 1.0882 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 16 17 1 1 1 14 14 15 3 3 3 9 9 20 9 9 10 1 1 12 2 2 6 7 7 12 7 7 13 8 8 10 8 8 11 5 5 5 26 26 27 5 5 5 29 29 30 3 3 18 3 3 4 4 4 16 1 3 3 3 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 16 17 17 18 14 15 19 15 19 19 9 20 21 20 21 21 10 11 11 12 13 13 6 7 7 12 22 22 13 23 23 10 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 4 33 33 16 34 34 104.6672 127.0026 126.1879 106.8095 105.1445 110.9692 105.8344 106.0696 112.7985 111.3716 109.4408 114.1756 108.1589 110.1524 109.0094 108.3205 106.7655 123.465 118.2952 118.2399 124.7591 116.0901 119.1359 120.7947 121.9523 117.2481 121.0695 120.8285 118.1019 121.0228 118.1286 120.8485 120.1904 120.912 118.8955 120.3413 119.692 119.9667 110.3698 109.863 112.3237 108.1378 107.91 108.1108 111.1262 109.3913 111.6599 107.7932 108.43 108.3217 105.7785 122.1518 132.0222 111.7215 122.5565 125.7214 110.5444 121.1157 128.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 16 16 16 17 17 17 6 6 17 17 6 6 16 16 18 18 17 17 1 1 1 15 15 15 19 19 19 1 1 1 14 14 14 19 19 19 3 3 20 20 21 21 10 10 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 12 12 7 7 22 22 7 7 23 23 3 3 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 5 5 5 8 8 6 6 6 6 6 6 16 16 16 16 17 17 17 17 17 17 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 14 15 19 12 13 9 20 21 9 20 21 18 32 18 32 4 33 4 33 3 33 16 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 7 2 7 2 7 2 6 2 6 12 22 12 22 13 23 13 23 10 24 10 24 11 25 11 25 8 24 8 24 8 25 8 25 4 34 4 72.1772 -165.1367 -48.9225 9.2529 -172.1713 65.4522 -173.015 -56.6724 -114.5983 6.9345 123.2772 179.5713 -2.6574 -0.3862 177.3851 -179.5548 0.1799 0.4031 -179.8622 -0.2395 -179.9641 -0.0158 -179.5129 62.8927 -177.9499 -57.5763 -55.6663 63.4911 -176.1353 -179.1833 -60.0259 60.3477 -61.2412 179.8572 59.9654 60.2736 -58.628 -178.5198 -175.1463 65.9521 -53.9397 -3.7366 177.0444 -124.799 55.9819 119.3867 -59.8323 -179.3084 -0.099 0.6624 179.8718 -179.9557 -0.0383 0.0736 179.991 -179.9388 -0.0575 0.0335 179.9148 178.4398 -1.0266 -0.0959 -179.5622 -178.4585 1.5596 0.202 -179.7799 -0.0416 179.4354 -179.9612 -0.4842 -0.172 179.8098 179.9499 -0.0683 0.2557 179.7067 -177.2041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22759999999988 AuxInfo=1/0/N:14,15,10,11,12,13,18,16,6,17,5,7,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3;;s1;s2s6s7;s7;s7;s8s10;s8s11;s5;s5;s3;s3s4;s4s16;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749455 0.000000 8.327488 2.750374 0.000000 10.365128 4.231404 2.200681 0.000000 1.815098 7.461222 8.754310 10.909485 0.000000 6.917611 2.409167 1.463955 3.607938 7.334072 0.000000 4.571968 2.350849 3.856126 5.851350 5.250851 2.585971 0.000000 1.782263 4.997902 6.567990 8.598235 2.790417 5.180137 2.789706 0.000000 6.026213 1.247982 2.511102 4.440681 6.637565 1.535331 1.454245 4.243951 0.000000 4.058548 3.603009 4.369227 6.468320 4.525332 2.916053 1.394794 2.416008 2.467577 0.000000 4.058448 2.792375 4.978330 6.817864 4.977124 3.865823 1.394930 2.415938 2.467561 2.415989 0.000000 2.758309 4.765284 5.764078 7.853962 3.253664 4.310063 2.415899 1.394856 3.746603 1.394876 2.789681 0.000000 2.758196 4.186142 6.238415 8.144244 3.857314 5.001750 2.415980 1.394778 3.746587 2.789704 1.394857 2.415877 0.000000 2.735497 7.066374 8.499000 10.656606 1.523892 7.171434 5.102242 3.121283 6.379408 4.645996 4.725973 3.666156 3.766874 0.000000 2.735522 8.958571 10.265709 12.420109 1.523955 8.837425 6.749536 4.165702 8.150486 6.002703 6.401446 4.683061 5.184255 2.517974 0.000000 9.160431 3.389735 1.353873 2.266555 9.409923 2.506425 4.718226 7.410009 3.378682 5.270633 5.750375 6.641036 7.027785 8.968804 10.923264 0.000000 9.158070 3.391922 1.354590 1.314531 9.761203 2.506399 4.717096 7.407934 3.378639 5.268755 5.749415 6.638729 7.026290 9.611524 11.259416 2.203797 0.000000 10.361746 4.207778 2.151926 1.372420 10.711284 3.581424 5.838183 8.592264 4.420301 6.457647 6.807253 7.846839 8.136935 10.296892 12.228861 1.375083 2.128513 0.000000 2.405831 7.394964 8.353126 10.524458 1.095417 6.917084 5.117966 2.961542 6.438042 4.153898 5.140141 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3.283234 2.270988 9.442232 3.902546 2.924327 5.164398 5.216452 7.359682 7.436495 9.940435 10.053255 8.413604 11.638854 11.803201 11.559451 0.000000 9.287736 4.297320 2.185580 2.168571 9.710715 2.856467 5.033141 7.558497 3.935026 5.332970 6.196314 6.643128 7.351532 9.933310 11.087791 3.288028 1.088179 3.245977 9.009080 2.493046 3.644539 4.797275 6.341491 7.095022 8.263767 10.755977 10.351137 9.085947 11.819696 11.537104 11.111447 4.276732 0.000000 11.491361 4.970281 3.294971 2.177585 12.167111 4.687197 6.836055 9.673967 5.366473 7.604921 7.712655 8.998141 9.083015 12.021958 13.665981 2.239024 3.217467 1.087312 11.751589 5.361803 5.031773 7.277080 7.425241 9.657026 9.816544 12.591179 12.556199 10.995815 14.162739 14.209024 13.890698 2.797847 4.238922 0.000000 1.3208028 0.1183245 0.1128662 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= 209 209 209 209 209 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 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= 10440 NPrTT= 52428 LenC2= 8588 LenP2D= 27104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1124.44524250246 -1124.42791171230 0.017330790152 -1124.67156864027 -0.243656927965 -1124.72722422358 -0.055655583312 -1124.78838295035 -0.061158726767 -1124.79235928398 -0.003976333633 -1124.79319832671 -0.000839042733 -1124.79326164210 -0.000063315381 -1124.79327241748 -0.000010775385 -1124.79337632328 -0.000103905799 -1124.79337566208 0.000000661199 -1124.79337654803 -0.000000885946 -1124.79337660014 -0.000000052117 -1124.79337664489 -0.000000044743 -1124.79337664683 -0.000000001944 -1124.79337664690 -0.000000000069 -1124.79337664692 -0.000000000019 -1124.79337664690 0.000000000019 -1124.79337665 18 1.121474621055e+03 -5.270305610168e+03 1.707355214310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86294461e+00 1.63356488e+00 -5.36866095e-02 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 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 1 0.017012658 -0.034921382 -0.020240490 -0.013542256 -0.016046418 0.013010594 0.056854609 0.000662457 -0.015705586 -0.035112600 -0.009271908 -0.004863425 0.003987719 0.025744008 0.016233274 -0.011698356 0.001025470 0.001201411 -0.008151033 0.008001159 -0.003947213 0.004468817 0.004468088 -0.000529350 -0.014021612 -0.000094057 0.002564230 0.011038945 0.011646514 -0.008368987 0.008324092 -0.014611387 0.006300490 -0.005486360 0.011492925 -0.006626029 -0.003123823 -0.012766136 0.006157498 -0.000227099 0.006880233 0.008046813 0.004988117 -0.002411158 -0.004828673 -0.002999637 0.015185250 0.026234428 0.007583934 -0.019160462 -0.029848847 -0.028019602 0.010186570 0.024588190 -0.004284178 0.004250396 -0.004160938 0.005921802 0.003125635 -0.006336320 0.006645356 0.005966138 -0.002500389 -0.005469305 0.003339358 -0.001730074 -0.006972903 -0.000911635 0.001996269 0.005036753 0.002315753 -0.003176122 0.005173603 -0.001876259 0.001411049 0.002161238 -0.005645356 0.001024196 0.003053392 0.006650219 0.002620235 -0.006571569 -0.002364089 -0.000436665 0.002331525 -0.005150818 0.002733414 -0.000172488 0.005411278 0.003006767 0.002382071 -0.001183278 -0.005868375 0.001300978 0.001147820 0.002512957 0.001960947 -0.002240783 -0.003460333 -0.004373733 0.001155853 0.002986001 0.056854609 0.011928183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.81529914186 -1124.81538207562 -0.000082933760 -1124.81538157765 0.000000497972 -1124.81538656168 -0.000004984035 -1124.81538456799 0.000001993692 -1124.81538705720 -0.000002489215 -1124.81538700453 0.000000052676 -1124.81538707636 -0.000000071836 -1124.81538707681 -0.000000000444 -1124.81538707727 -0.000000000460 -1124.81538707723 0.000000000034 -1124.81538708 11 1.120155458849e+03 -5.206853609160e+03 1.676473466184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106493 -18.766829 -14.056786 -13.975259 -10.003918 -9.966725 -9.966587 -9.962164 -9.941294 -9.939781 -9.935759 -9.934767 -9.930338 -9.929037 -9.921734 -9.911947 -9.909940 -9.903589 -7.707835 -5.730985 -5.725628 -5.717692 -0.964973 -0.928720 -0.812091 -0.809349 -0.767114 -0.729472 -0.704171 -0.693882 -0.666435 -0.649887 -0.643229 -0.582699 -0.576209 -0.540592 -0.535730 -0.527273 -0.508853 -0.480105 -0.473127 -0.446407 -0.435403 -0.428655 -0.426963 -0.413380 -0.402427 -0.392632 -0.387988 -0.383757 -0.382742 -0.367566 -0.364091 -0.361560 -0.352779 -0.352559 -0.335157 -0.332519 -0.328150 -0.327482 -0.319810 -0.290238 -0.273607 -0.253414 -0.235175 -0.218559 -0.207429 -0.202293 -0.194515 -0.107833 -0.063246 -0.023138 -0.016120 -0.011482 0.010166 0.028385 0.062836 0.070658 0.077218 0.081867 0.088936 0.098313 0.100420 0.111022 0.117653 0.122825 0.126519 0.134154 0.137128 0.143247 0.147322 0.156122 0.163989 0.166424 0.168704 0.179573 0.180985 0.193333 0.195390 0.201034 0.206590 0.213913 0.233062 0.238034 0.241103 0.251735 0.257928 0.267159 0.272648 0.286125 0.289417 0.289696 0.301900 0.309320 0.313235 0.316535 0.317142 0.323157 0.333673 0.340639 0.348502 0.351488 0.356060 0.363546 0.369690 0.373078 0.381647 0.383027 0.388680 0.391697 0.397765 0.402358 0.404620 0.425623 0.433961 0.434568 0.443821 0.457316 0.468896 0.471483 0.488458 0.492593 0.506498 0.525730 0.527833 0.570363 0.583415 0.594120 0.602115 0.614007 0.617148 0.618102 0.639442 0.641567 0.654498 0.684679 0.734931 0.739837 0.759862 0.773451 0.790914 0.805593 0.826227 0.827822 0.838855 0.868502 0.889274 0.890853 0.897621 0.915006 0.916779 0.931482 0.950509 0.970462 1.012152 1.022490 1.029922 1.033184 1.049954 1.062164 1.063441 1.086044 1.104614 1.126106 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74106 1.22731 0.97832 1.00728 1.07818 0.87540 1.78998 1.79529 1.80970 0.21198 0.21162 0.20935 0.59476 0.65697 0.84070 0.33944 0.52122 0.90427 1.13256 0.85912 0.97840 0.86913 1.27253 1.11606 0.97193 0.37779 0.28001 0.34028 1.15923 0.83106 0.83633 0.66515 0.96866 1.12224 0.99394 0.05379 0.40090 0.07493 1.15987 0.83031 0.89396 0.76226 1.04592 0.86213 0.98530 0.16460 0.29620 0.09701 1.17445 0.81414 0.72190 0.69633 0.88045 0.77426 0.91064 0.09387 0.10894 0.17130 1.17424 0.81418 0.72792 0.69982 0.78028 0.92678 0.96267 0.05549 0.15427 0.18833 1.17434 0.81391 0.75031 0.46626 0.89530 0.90644 0.81311 -0.10038 -0.21852 0.19503 1.17448 0.81396 0.74888 0.64909 0.85046 0.92537 0.78208 -0.00949 -0.00194 0.23537 1.17462 0.81378 0.78987 0.35310 0.91695 0.85015 0.69497 0.04623 0.07214 0.17502 1.17439 0.81393 0.75025 0.59395 0.92641 0.91858 0.76363 0.04485 0.14424 0.23569 1.17441 0.81399 0.75701 0.55609 0.93029 0.92617 0.74434 0.07940 0.15234 0.20614 1.17433 0.81402 0.74765 0.53662 0.91868 0.91227 0.79624 -0.04963 0.10122 0.23223 1.17437 0.81407 0.75089 0.54908 0.92087 0.91258 0.78544 0.00194 0.12379 0.21958 1.17425 0.81435 0.72512 0.67377 0.93390 0.89492 0.87837 0.23084 0.16585 0.14113 1.17424 0.81433 0.72304 0.70028 0.84964 0.92989 0.93026 0.10564 0.22033 0.21336 1.17436 0.81433 0.76350 0.41886 0.87121 0.84827 0.88331 0.00411 0.24726 0.13148 1.17438 0.81437 0.77671 0.40428 0.84397 0.85215 0.88742 0.12277 0.23482 0.10481 1.17438 0.81430 0.76236 0.49268 0.94243 0.82468 0.83454 0.15315 0.25232 0.07437 0.51434 0.23269 0.50834 0.24791 0.50738 0.23716 0.51859 0.24209 0.50889 0.20977 0.51694 0.24584 0.51311 0.23602 0.50742 0.25952 0.50799 0.27730 0.51080 0.24315 0.50784 0.26483 0.50774 0.27144 0.50848 0.25137 0.51129 0.22525 0.51325 0.23385 0.51415 0.23623 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 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 H 0.207165 -0.197812 -0.106227 -0.097554 -0.346287 -0.483977 0.304212 -0.168256 0.113158 -0.365904 -0.340194 -0.183642 -0.252599 -0.632505 -0.661016 -0.156672 -0.215688 -0.325201 0.252965 0.243746 0.255455 0.239316 0.281331 0.237222 0.250869 0.233063 0.214710 0.246047 0.227331 0.220824 0.240149 0.263458 0.252896 0.249619 0.00000 3.41729962e+00 1.45759929e+00 2.95112436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6859 3.7048 0.7501 9.4728 -136.4079 -112.9581 -113.6137 5.9509 -11.2765 -1.5051 -15.4147 8.0351 7.3796 5.9509 -11.2765 -1.5051 239.4574 1.1243 -28.4170 -6.9884 35.9228 71.2075 -45.5840 5.2593 -6.8503 -9.4196 -12034.4628 -845.9661 -416.6566 455.8852 -852.3096 23.5310 44.7950 -236.4761 59.2216 -2086.5402 -1995.9217 -223.5811 44.4325 -60.9512 8.6681 0 -1124.8153871 8.282E-9 6.204E-6 -11.4604412,5.9739228,5.4865184,4.4243727,-8.3838242,-1.1189975 C01 [X(C14H16N2O1S1)] 3.4172996 1.4575993 0.2951124 @ 0.000010606 -0.000000197 -0.000005071 0.000006857 0.000011935 -0.000006513 -0.000000238 -0.000014190 -0.000013069 0.000002468 -0.000009859 -0.000000851 0.000000869 -0.000002958 -0.000006933 -0.000011099 0.000003755 0.000008961 0.000009438 0.000003871 -0.000000987 -0.000023123 0.000000855 -0.000002552 -0.000009046 -0.000017445 0.000001260 -0.000005060 -0.000000239 0.000000540 0.000000292 -0.000002784 -0.000004822 0.000008596 0.000001975 -0.000002203 0.000006107 -0.000001678 -0.000007138 -0.000000992 0.000001884 0.000007040 0.000000353 0.000002031 -0.000001509 -0.000000496 0.000001895 0.000005657 -0.000002670 0.000020103 0.000018073 0.000005742 0.000006014 0.000006853 -0.000000404 0.000003385 -0.000000401 0.000000506 0.000003679 0.000003514 0.000000083 -0.000000213 0.000005206 -0.000000488 0.000000173 0.000004694 -0.000001284 -0.000000827 -0.000008152 -0.000000386 -0.000000077 0.000003078 0.000001315 -0.000000441 -0.000010293 0.000001517 -0.000005073 -0.000001462 -0.000000331 -0.000003265 0.000003938 0.000002191 -0.000003622 0.000002180 -0.000000423 0.000000410 -0.000004993 -0.000002064 0.000001612 -0.000000524 -0.000000936 0.000005103 -0.000003983 0.000003633 -0.000008686 0.000002439 -0.000002801 0.000004568 0.000004540 0.000001268 -0.000001695 0.000003482 244.22759999999988 AuxInfo=1/0/N:14,15,10,11,12,13,18,16,6,17,5,7,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3;;s1;s2s6s7;s7;s7;s8s10;s8s11;s5;s5;s3;s3s4;s4s16;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000052765 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22759999999988 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,18,16,6,17,5,7,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3;;s1;s2s6s7;s7;s7;s8s10;s8s11;s5;s5;s3;s3s4;s4s16;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26900.inp" -scrdir="/scratch/" chk=000052765-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 000052765 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 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 1 31.9720718 15.9949146 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 1.0078250 0 0 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 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| 0.000214 0.000053 0.099391 0.029437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.4092978064 220 508 220 69 69 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 0 244.22759999999988 AuxInfo=1/0/N:14,15,10,11,12,13,18,16,6,17,5,7,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3;;s1;s2s6s7;s7;s7;s8s10;s8s11;s5;s5;s3;s3s4;s4s16;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.859469 0.000000 8.479886 2.806843 0.000000 10.629031 4.541873 2.270813 0.000000 1.918648 7.934383 9.033877 11.190875 0.000000 7.077679 2.450942 1.457964 3.672520 7.577568 0.000000 4.673823 2.411561 3.882445 6.032438 5.559006 2.598915 0.000000 1.821898 5.101189 6.665143 8.822086 2.961540 5.275209 2.855502 0.000000 6.162961 1.262613 2.526960 4.627129 7.011622 1.551490 1.492344 4.346863 0.000000 4.169637 3.710387 4.443073 6.617093 4.598425 2.993009 1.421921 2.450631 2.566944 0.000000 4.086942 2.842019 5.031199 7.077455 5.405991 3.901645 1.425107 2.451525 2.504843 2.443444 0.000000 2.877530 4.875429 5.850957 8.014849 3.201020 4.400906 2.464019 1.418885 3.852004 1.408145 2.823375 0.000000 2.762418 4.243337 6.304622 8.394198 4.289033 5.059306 2.460429 1.424433 3.804632 2.820668 1.401467 2.451597 0.000000 2.856524 8.077775 9.018532 11.235960 1.538233 7.579260 5.752451 3.493908 7.124724 4.747369 5.731275 3.500238 4.757069 0.000000 2.768231 9.332661 10.512873 12.640682 1.539480 9.059962 6.985895 4.264541 8.455192 6.075732 6.701880 4.672398 5.470230 2.563469 0.000000 9.296149 3.120029 1.401688 2.303279 9.936567 2.559353 4.672190 7.481246 3.250491 5.396185 5.647271 6.780769 6.976340 9.788177 11.441052 0.000000 9.420287 3.813385 1.398235 1.345130 9.926588 2.547158 4.920153 7.631954 3.623085 5.390961 6.055125 6.772199 7.308064 10.029037 11.359998 2.247966 0.000000 10.555857 4.177399 2.230903 1.406702 11.192465 3.654632 5.895379 8.734313 4.432295 6.609333 6.853065 8.011724 8.208121 11.098194 12.683482 1.395782 2.185607 0.000000 2.464972 7.682799 8.535418 10.618002 1.105043 7.086965 5.280289 2.998045 6.673393 4.173442 5.345411 2.847776 4.397902 2.196851 2.173372 9.545622 9.318354 10.739194 0.000000 6.957118 3.179162 2.086405 3.940295 7.320547 1.105713 2.834566 5.218377 2.178826 2.878067 4.183777 4.214477 5.192740 7.464658 8.752054 3.419627 2.632579 4.282544 6.691738 0.000000 7.003105 3.144437 2.113741 4.282878 7.315541 1.108463 2.852571 5.251771 2.171857 2.923749 4.191170 4.260362 5.209707 7.106809 8.836565 2.873475 3.278639 4.076385 6.872394 1.777182 0.000000 5.030087 4.077450 4.060941 6.168518 5.124120 2.634073 2.195219 3.430229 2.822746 1.095622 3.447770 2.153299 3.916005 5.151943 6.602818 5.109389 4.915129 6.255097 4.552444 2.331541 2.395499 0.000000 4.937780 2.485176 5.092169 6.971440 6.401650 4.212145 2.168267 3.449963 2.671552 3.428541 1.095009 3.918235 2.176458 6.723916 7.636713 5.521339 6.094000 6.655288 6.393176 4.640193 4.632806 4.347094 0.000000 3.070735 5.832615 6.461098 8.583382 2.701294 5.008475 3.444401 2.191763 4.725026 2.160424 3.916882 1.093698 3.451834 2.946617 4.164441 7.449096 7.309077 8.651644 2.129911 4.685854 4.743755 2.452748 5.011620 0.000000 2.851909 4.892987 7.197787 9.225878 4.649491 6.028930 3.450995 2.185176 4.671982 3.916151 2.167473 3.444545 1.095485 5.191057 5.612553 7.781129 8.195021 8.992233 4.937879 6.206001 6.216620 5.011464 2.510162 4.361269 0.000000 3.065813 8.547257 9.696659 11.946676 2.183567 8.277938 6.317754 3.961112 7.697112 5.481182 6.105190 4.256311 5.040698 1.104237 2.788283 10.364341 10.780341 11.710462 3.109314 8.269060 7.790983 5.989335 7.008052 3.892707 5.280745 0.000000 3.845731 8.864777 9.535939 11.711207 2.179439 8.108964 6.523872 4.444774 7.834242 5.381298 6.662601 4.209068 5.765171 1.107369 2.843345 10.341325 10.493621 11.622435 2.538123 7.921424 7.564759 5.593736 7.687695 3.432927 6.259398 1.790790 0.000000 3.046516 7.200624 8.052824 10.284956 2.207530 6.633659 4.929685 3.077456 6.229421 3.928651 5.046673 2.851972 4.268484 1.103445 3.531170 8.769059 9.112586 10.091335 2.575151 6.600709 6.097961 4.295248 6.043980 2.406848 4.856072 1.785032 1.789844 0.000000 2.949072 9.721201 11.093312 13.267268 2.194974 9.646399 7.442323 4.632952 8.928100 6.658714 6.997405 5.256477 5.686899 2.836259 1.105192 11.932421 12.019236 13.215623 3.099236 9.440889 9.398782 7.277057 7.856458 4.885587 5.654211 2.610222 3.234548 3.834677 0.000000 3.774928 10.075544 11.029565 13.138366 2.173156 9.574781 7.685442 5.101249 9.118997 6.639665 7.552186 5.272266 6.392200 2.796747 1.105610 11.985849 11.844845 13.215593 2.541748 9.214303 9.277209 7.018127 8.533482 4.573896 6.625688 3.103391 2.625926 3.828782 1.786228 0.000000 2.943884 9.454957 10.699629 12.755444 2.200466 9.267713 7.157075 4.454890 8.617823 6.315493 6.811546 4.942517 5.570741 3.526603 1.103585 11.694727 11.457167 12.886865 2.497394 8.880661 9.169345 6.877007 7.705972 4.512768 5.647447 3.815594 3.840715 4.383904 1.791797 1.790916 0.000000 9.029195 3.015893 2.182797 3.369742 9.719991 2.868013 4.540143 7.248176 3.232334 5.331128 5.386783 6.647738 6.685835 9.459357 11.234254 1.086086 3.283235 2.270988 9.442232 3.902546 2.924327 5.164398 5.216452 7.359682 7.436495 9.940436 10.053255 8.413604 11.638855 11.803201 11.559451 0.000000 9.287736 4.297320 2.185579 2.168571 9.710715 2.856467 5.033141 7.558496 3.935026 5.332970 6.196314 6.643128 7.351532 9.933311 11.087791 3.288028 1.088178 3.245978 9.009080 2.493046 3.644539 4.797276 6.341491 7.095022 8.263767 10.755977 10.351138 9.085947 11.819696 11.537104 11.111447 4.276732 0.000000 11.491361 4.970281 3.294971 2.177585 12.167111 4.687198 6.836055 9.673966 5.366472 7.604921 7.712654 8.998141 9.083015 12.021959 13.665980 2.239024 3.217468 1.087312 11.751589 5.361803 5.031773 7.277080 7.425240 9.657026 9.816544 12.591180 12.556200 10.995815 14.162740 14.209024 13.890698 2.797847 4.238922 0.000000 C14H16N2OS 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 0 244.22759999999988 AuxInfo=1/0/N:14,15,10,11,12,13,18,16,6,17,5,7,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s3;;s1;s2s6s7;s7;s7;s8s10;s8s11;s5;s5;s3;s3s4;s4s16;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3208027 0.1183245 0.1128662 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= 10440 NPrTT= 52428 LenC2= 8588 LenP2D= 27104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1124.45922614928 -1124.40611972702 0.053106422265 -1124.69061936341 -0.284499636398 -1124.73413506386 -0.043515700445 -1124.80955540184 -0.075420337985 -1124.81437101555 -0.004815613710 -1124.81529071282 -0.000919697264 -1124.81537809759 -0.000087384777 -1124.81539749322 -0.000019395621 -1124.81537924399 0.000018249222 -1124.81537824465 0.000000999346 -1124.81537979156 -0.000001546912 -1124.81537983535 -0.000000043794 -1124.81537990960 -0.000000074247 -1124.81537991219 -0.000000002592 -1124.81537991242 -0.000000000227 -1124.81537991247 -0.000000000050 -1124.81537991247 0.000000000003 -1124.81537991 18 1.120155495395e+03 -5.206853596457e+03 1.676473423344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907214. 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= 24310 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= 1.04D-14 1.00D-09 XBig12= 8.69D+02 2.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 3.00D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.09D-01 7.20D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.59D-04 2.66D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.82D-08 2.03D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.58D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.760 17.658 155.051 3.939 8.303 115.935 580.357 42.794 320.606 10.785 28.539 201.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2047.600S 2017-05-18T07:13:02.000+02:00 -88.10651 -18.76683 -14.05678 -13.97526 -10.00392 -9.96673 -9.96660 -9.96217 -9.94128 -9.93978 -9.93576 -9.93477 -9.93034 -9.92904 -9.92173 -9.91194 -9.90994 -9.90358 -7.70784 -5.73100 -5.72564 -5.71770 -0.96497 -0.92872 -0.81209 -0.80935 -0.76712 -0.72947 -0.70417 -0.69388 -0.66644 -0.64989 -0.64322 -0.58270 -0.57621 -0.54059 -0.53573 -0.52727 -0.50885 -0.48010 -0.47313 -0.44641 -0.43540 -0.42865 -0.42696 -0.41338 -0.40243 -0.39263 -0.38799 -0.38376 -0.38274 -0.36757 -0.36409 -0.36156 -0.35278 -0.35256 -0.33516 -0.33252 -0.32815 -0.32748 -0.31981 -0.29024 -0.27361 -0.25342 -0.23517 -0.21856 -0.20743 -0.20229 -0.19451 -0.10783 -0.06325 -0.02314 -0.01612 -0.01148 0.01016 0.02839 0.06284 0.07067 0.07722 0.08187 0.08894 0.09831 0.10043 0.11103 0.11766 0.12283 0.12652 0.13416 0.13714 0.14326 0.14733 0.15612 0.16399 0.16643 0.16871 0.17958 0.18099 0.19334 0.19539 0.20103 0.20659 0.21393 0.23312 0.23805 0.24112 0.25175 0.25795 0.26716 0.27266 0.28616 0.28942 0.28969 0.30191 0.30934 0.31323 0.31655 0.31718 0.32317 0.33369 0.34065 0.34851 0.35150 0.35606 0.36355 0.36967 0.37308 0.38165 0.38302 0.38868 0.39170 0.39775 0.40239 0.40465 0.42565 0.43395 0.43456 0.44383 0.45731 0.46890 0.47148 0.48847 0.49259 0.50650 0.52574 0.52782 0.57037 0.58342 0.59412 0.60212 0.61400 0.61716 0.61807 0.63943 0.64156 0.65448 0.68467 0.73492 0.73982 0.75986 0.77344 0.79091 0.80557 0.82622 0.82782 0.83886 0.86848 0.88926 0.89086 0.89763 0.91502 0.91677 0.93148 0.95051 0.97046 1.01215 1.02249 1.02995 1.03319 1.04996 1.06219 1.06345 1.08605 1.10462 1.12612 1.13354 1.15156 1.18270 1.18405 1.21719 1.24281 1.24856 1.27402 1.30751 1.33958 1.43410 1.47015 1.48617 1.66246 5.11976 5.15100 5.28501 7.45521 22.27117 22.41640 22.46538 22.46923 22.49851 22.54440 22.56920 22.58731 22.60789 22.61650 22.64197 22.66189 22.71149 22.76547 31.46045 31.51875 41.53243 191.71282 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 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 H 0.207159 -0.197846 -0.106301 -0.097584 -0.346337 -0.483936 0.304149 -0.168463 0.113234 -0.365761 -0.340183 -0.183584 -0.252577 -0.632377 -0.661014 -0.156684 -0.215527 -0.325195 0.252960 0.243719 0.255440 0.239294 0.281326 0.237236 0.250861 0.233037 0.214682 0.246043 0.227338 0.220845 0.240148 0.263449 0.252813 0.249636 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 S O N N C C C C C C C C C C C C C C 0.207159 -0.197846 -0.106301 -0.097584 -0.093376 0.015223 0.304149 -0.168463 0.113234 -0.126467 -0.058857 0.053652 -0.001715 0.061385 0.027317 0.106766 0.037286 -0.075559 0.00000 -3.42591133e+00 -1.37192962e+00 5.17855028e-01 3.30760406e+02 1.76576809e+01 1.55050605e+02 3.93882600e+00 8.30281445e+00 1.15935491e+02 -10.4563 -3.5260 0.0014 0.0018 0.0021 2.4773 14.0349 20.3051 30.0427 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 13.0398 20.2813 29.6160 54.0804 58.9684 79.3408 96.9435 104.9205 156.3281 201.7503 211.7540 243.8337 249.4250 272.3025 290.5347 313.0136 328.4272 365.6611 391.3397 403.0263 426.3495 459.1262 519.0057 564.6903 590.7831 613.0619 627.7649 651.2198 666.2341 721.5162 723.2853 744.2565 762.6109 803.1485 815.0206 842.1382 850.8499 878.8067 882.4469 930.1678 941.9232 955.3704 966.6297 970.4200 999.0363 1003.0235 1014.2360 1054.5330 1056.3522 1073.3976 1108.2864 1126.3542 1133.2315 1164.8016 1168.8483 1197.9371 1225.0799 1237.9101 1245.7685 1270.3822 1303.9797 1313.7794 1319.1769 1346.8912 1356.9167 1363.9107 1384.9729 1401.8856 1418.7456 1434.7785 1461.0438 1462.0994 1468.2461 1474.8773 1479.5065 1485.6965 1486.9648 1548.8054 1591.5721 1612.5160 2980.0314 2981.0498 2985.9869 3025.6698 3048.2933 3073.5999 3081.8262 3093.4131 3098.2737 3135.2607 3138.9977 3161.6776 3165.1374 3224.8592 3227.8201 3258.1071 4.2065 4.8018 5.1746 4.3543 3.6305 5.1778 4.1368 4.2635 5.0039 5.4259 1.0588 3.6985 1.3852 3.2492 3.9524 3.0939 2.9975 4.0007 3.1453 3.0194 3.9863 3.4531 7.0941 2.6842 3.8558 3.1015 7.0237 3.3755 5.9689 1.3147 3.8037 5.0896 1.4372 4.9907 1.4289 1.4347 1.3328 6.3001 2.6128 1.1771 1.6625 1.3927 1.8963 4.4004 1.3872 3.3357 3.2216 1.3601 1.7403 3.3367 1.8044 1.3982 2.3929 1.9032 1.4453 1.2122 1.5882 2.1950 1.2793 1.9072 1.3677 1.6655 1.3681 3.6723 4.1461 3.4755 1.2004 1.2024 4.3044 1.6957 1.0553 1.8208 1.0493 1.0466 2.8487 2.3890 1.0655 6.6725 7.0887 7.5289 1.0372 1.0625 1.0356 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