Gaussian 09 GINC-KIMIK2035 CBGUSER 000078379 EM64L-G09RevD.01 13-Jun-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 234.2311999999999 0 1 AuxInfo=1/0/N:8,10,7,11,9,13,12,15,14,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,13.1,14.1/rA:28SS1O1OO1NCCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s10;s3s6;s1s12;s1s2s6;s4s5s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11499.inp" -scrdir="/scratch/" chk=000078379.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 000078379 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 (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 1 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 12 15 28 15 9 12 14 8 9 16 17 10 18 19 20 21 11 22 23 15 24 25 13 26 27 1.797 1.7546 1.6722 1.2282 1.3588 0.981 1.2232 1.4382 1.4043 1.3984 1.5304 1.5245 1.0965 1.0979 1.5299 1.0971 1.0972 1.0967 1.0946 1.5286 1.097 1.0971 1.5114 1.0957 1.0957 1.5027 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 9 9 12 8 8 8 9 9 16 7 7 7 10 10 18 6 6 6 7 7 20 8 8 8 11 11 22 10 10 10 15 15 24 3 3 6 1 1 1 12 12 26 1 1 2 4 4 5 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 28 12 14 14 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 15 24 25 24 25 25 6 13 13 12 26 27 26 27 27 2 6 6 5 11 11 94.147 111.8634 122.0475 122.0505 115.9021 113.4193 108.8892 108.9183 110.223 109.1717 105.9408 113.3911 109.0258 108.98 109.2651 109.1784 106.7888 111.4477 108.469 110.8871 108.8373 110.49 106.5441 111.2337 109.7073 109.5234 109.7841 109.7644 106.7222 111.957 109.8616 109.7626 107.9705 108.1699 109.0506 125.7139 121.4822 112.8039 106.6803 110.3227 110.3156 109.5815 109.5756 110.2943 122.0361 110.4665 127.4973 123.0982 111.4156 125.4862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 28 28 12 12 12 14 14 14 9 9 14 14 9 9 12 12 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 10 10 24 24 25 25 3 3 3 6 6 6 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 15 15 9 9 9 9 9 9 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 12 26 27 2 6 5 11 7 20 21 7 20 21 3 13 3 13 1 2 1 2 10 18 19 10 18 19 10 18 19 6 20 21 6 20 21 6 20 21 11 22 23 11 22 23 11 22 23 15 24 25 15 24 25 15 24 25 4 5 4 5 4 5 1 26 27 1 26 27 0.1539 -118.7976 119.0944 179.9133 -0.1311 0.0113 179.9675 -91.878 27.9206 144.5864 88.1179 -152.0835 -35.4177 -0.0051 -179.9482 179.9988 0.0556 -179.9302 0.0225 0.066 -179.9814 -178.7275 59.3066 -56.906 58.1552 -63.8107 179.9767 -56.9401 -178.9059 64.8815 179.2821 59.7015 -56.957 -58.3372 -177.9178 65.4236 57.6362 -61.9444 -178.6029 179.4442 -58.8944 57.9318 -58.7233 62.9381 179.7643 57.7335 179.3949 -63.7789 -178.4731 -58.5174 61.3869 59.9102 179.8659 -60.2298 -57.1014 62.8543 -177.2414 -179.0288 0.9262 59.9156 -120.1295 -57.9633 121.9916 179.9094 -60.6574 60.488 -0.1447 119.2884 -119.5661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6470 LenP2D= 20535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.53D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00369 0.00385 0.00441 0.00614 0.00744 0.01081 0.01157 0.01382 0.01591 0.02233 0.03545 0.03565 0.03580 0.03650 0.03720 0.04425 0.04514 0.04738 0.04850 0.04863 0.05078 0.05333 0.05878 0.07483 0.08108 0.08252 0.08259 0.09456 0.09578 0.10721 0.11480 0.12019 0.12146 0.12152 0.12774 0.13250 0.15234 0.18887 0.21234 0.21894 0.21913 0.22091 0.22547 0.23991 0.24753 0.24994 0.25012 0.25149 0.25712 0.26388 0.27439 0.29417 0.29468 0.29629 0.30304 0.31487 0.32507 0.33892 0.33975 0.34002 0.34006 0.34017 0.34069 0.34072 0.34194 0.34278 0.34487 0.34509 0.34601 0.38231 0.39393 0.42530 0.44287 0.51111 0.51265 0.86650 0.92159 RFO step: Lambda=-6.28160638D-07. 1 2 0.00054877 0.00000073 0.00000090 0.00000070 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 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 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 3.56622 3.46038 3.17859 2.37179 2.65621 1.88186 2.36219 2.80628 2.67687 2.64813 2.91882 2.91665 2.09098 2.09180 2.91759 2.09736 2.09766 2.08687 2.08681 2.91012 2.09121 2.09108 2.86487 2.09393 2.09330 2.88418 2.08079 2.08066 1.60059 1.90360 2.08499 2.12699 2.07091 1.94278 1.91335 1.91394 1.90640 1.90755 1.87866 1.95753 1.90829 1.91067 1.91200 1.91191 1.86092 1.95782 1.85942 1.87010 1.92789 1.92971 1.91672 1.95525 1.91765 1.91890 1.90907 1.90913 1.85090 1.97303 1.93974 1.94111 1.88002 1.88188 1.84190 2.15794 2.16926 1.95598 1.87218 1.91896 1.92061 1.91877 1.92109 1.91195 2.14701 1.92505 2.21108 2.12567 1.93578 2.22174 0.00518 -2.08081 2.09490 3.13277 0.00095 0.00078 -3.14002 -1.59287 0.51868 2.56948 1.52255 -2.64909 -0.59829 -0.01560 3.12853 -3.13186 0.01227 -3.12352 0.02829 -0.00789 -3.13927 -3.13439 1.02432 -1.00838 1.03762 -1.08685 -3.11955 -1.02138 3.13733 1.10463 -3.11491 1.09667 -1.02860 -0.99968 -3.07128 1.08664 1.05153 -1.02007 3.13784 -3.13466 -1.00891 1.02182 -1.01231 1.11344 -3.13902 1.02322 -3.13421 -1.10349 -3.13397 -1.01741 1.02924 1.01856 3.13511 -1.10142 -1.00167 1.11489 -3.12165 -3.12101 0.02143 1.01220 -2.12854 -0.96796 2.17449 3.13390 -1.06317 1.04449 -0.01025 2.07587 -2.09966 0.00003 0.00011 0.00002 0.00009 0.00010 0.00008 -0.00002 0.00002 0.00003 0.00007 0.00003 0.00001 0.00004 0.00003 0.00007 0.00002 0.00003 0.00003 0.00004 0.00010 0.00001 0.00001 0.00013 0.00000 -0.00001 0.00011 0.00005 0.00002 -0.00002 0.00008 -0.00004 0.00004 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00006 0.00008 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00004 0.00007 0.00001 0.00002 0.00010 -0.00007 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00001 -0.00008 0.00000 0.00006 -0.00012 0.00006 -0.00012 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00005 0.00002 -0.00005 -0.00002 -0.00005 0.00010 -0.00012 0.00001 0.00006 -0.00002 0.00008 0.00018 0.00014 0.00001 0.00012 0.00001 0.00015 -0.00004 -0.00006 0.00002 -0.00001 -0.00003 -0.00006 0.00002 -0.00005 0.00000 -0.00002 -0.00006 0.00004 0.00005 0.00003 0.00002 0.00001 -0.00004 -0.00006 -0.00005 0.00010 -0.00005 -0.00015 0.00001 0.00003 -0.00009 0.00005 0.00016 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00008 -0.00008 0.00000 0.00001 -0.00021 0.00020 0.00016 -0.00003 0.00002 -0.00006 -0.00008 -0.00002 0.00010 0.00012 0.00010 -0.00002 -0.00007 -0.00026 -0.00001 0.00002 -0.00002 0.00002 0.00005 -0.00008 0.00021 -0.00017 -0.00004 0.00009 0.00008 -0.00015 -0.00020 0.00023 -0.00004 0.00161 0.00131 0.00137 0.00156 -0.00157 -0.00026 0.00024 -0.00076 -0.00075 -0.00056 -0.00079 -0.00078 -0.00059 -0.00236 0.00015 -0.00233 0.00018 0.00114 -0.00212 0.00111 -0.00215 -0.00024 -0.00023 -0.00024 -0.00005 -0.00003 -0.00004 -0.00026 -0.00025 -0.00026 0.00001 0.00005 -0.00007 -0.00012 -0.00008 -0.00021 0.00005 0.00009 -0.00004 0.00030 0.00031 0.00028 0.00031 0.00032 0.00029 0.00028 0.00029 0.00026 0.00003 0.00016 -0.00002 0.00000 0.00013 -0.00005 0.00010 0.00023 0.00005 -0.00035 0.00018 -0.00055 -0.00002 -0.00021 0.00031 0.00121 0.00141 0.00139 -0.00132 -0.00113 -0.00115 0.00001 0.00051 0.00002 0.00002 0.00022 0.00004 -0.00020 -0.00004 0.00005 -0.00006 0.00006 -0.00015 0.00012 0.00014 0.00017 0.00007 0.00009 0.00013 0.00006 0.00032 0.00003 0.00004 0.00036 -0.00004 -0.00006 0.00020 0.00007 0.00004 -0.00004 0.00042 -0.00009 0.00001 0.00007 0.00030 -0.00003 -0.00001 -0.00004 -0.00009 -0.00015 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00006 0.00012 0.00013 -0.00014 -0.00004 0.00020 -0.00028 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00007 -0.00016 -0.00011 -0.00001 0.00000 0.00022 -0.00019 0.00021 -0.00001 0.00004 -0.00003 0.00012 -0.00014 0.00008 -0.00006 -0.00014 -0.00005 0.00021 0.00002 -0.00021 0.00019 0.00039 0.00055 0.00057 0.00076 -0.00045 0.00001 0.00010 0.00174 0.00184 0.00151 0.00147 0.00157 0.00124 0.00051 -0.00036 0.00077 -0.00010 0.00068 -0.00059 0.00041 -0.00086 0.00003 0.00002 0.00009 -0.00010 -0.00011 -0.00004 0.00011 0.00010 0.00017 -0.00003 -0.00023 0.00001 0.00011 -0.00010 0.00014 -0.00015 -0.00036 -0.00011 -0.00044 -0.00045 -0.00045 -0.00045 -0.00045 -0.00046 -0.00050 -0.00050 -0.00051 -0.00016 -0.00024 -0.00013 -0.00016 -0.00024 -0.00013 -0.00017 -0.00025 -0.00014 0.00020 0.00030 0.00036 0.00047 0.00011 0.00022 -0.00112 -0.00121 -0.00133 -0.00025 -0.00034 -0.00046 0.00012 0.00038 0.00003 0.00008 0.00020 0.00013 -0.00003 0.00010 0.00006 0.00006 0.00008 0.00001 0.00008 0.00007 0.00019 0.00005 0.00007 0.00007 0.00008 0.00026 0.00003 0.00003 0.00029 0.00000 -0.00001 0.00024 0.00009 0.00006 -0.00008 0.00036 -0.00014 0.00011 0.00002 0.00015 -0.00002 0.00002 -0.00013 -0.00004 0.00001 0.00007 -0.00002 0.00003 -0.00002 0.00000 -0.00005 0.00020 0.00005 -0.00014 -0.00003 0.00000 -0.00008 0.00014 -0.00001 0.00001 -0.00006 -0.00005 -0.00003 0.00017 -0.00004 -0.00001 -0.00003 -0.00007 -0.00003 -0.00020 0.00023 -0.00004 0.00006 0.00002 0.00004 0.00008 -0.00009 -0.00010 -0.00005 0.00002 0.00006 -0.00018 0.00003 0.00015 0.00200 0.00186 0.00195 0.00232 -0.00202 -0.00025 0.00034 0.00098 0.00109 0.00095 0.00068 0.00079 0.00066 -0.00185 -0.00020 -0.00157 0.00008 0.00182 -0.00272 0.00152 -0.00301 -0.00021 -0.00021 -0.00015 -0.00014 -0.00014 -0.00008 -0.00015 -0.00015 -0.00009 -0.00001 -0.00018 -0.00006 -0.00002 -0.00019 -0.00007 -0.00010 -0.00027 -0.00015 -0.00014 -0.00013 -0.00017 -0.00014 -0.00013 -0.00017 -0.00022 -0.00021 -0.00025 -0.00013 -0.00008 -0.00015 -0.00016 -0.00011 -0.00018 -0.00006 -0.00001 -0.00008 -0.00015 0.00048 -0.00019 0.00044 -0.00010 0.00053 0.00009 0.00020 0.00006 -0.00157 -0.00147 -0.00160 3.56634 3.46077 3.17862 2.37187 2.65641 1.88199 2.36216 2.80637 2.67693 2.64819 2.91890 2.91665 2.09106 2.09188 2.91778 2.09742 2.09772 2.08695 2.08689 2.91038 2.09124 2.09111 2.86516 2.09393 2.09329 2.88442 2.08088 2.08072 1.60051 1.90397 2.08486 2.12710 2.07094 1.94294 1.91334 1.91395 1.90627 1.90751 1.87867 1.95760 1.90827 1.91070 1.91197 1.91191 1.86087 1.95802 1.85947 1.86996 1.92786 1.92970 1.91665 1.95539 1.91763 1.91891 1.90901 1.90908 1.85087 1.97319 1.93970 1.94110 1.88000 1.88181 1.84187 2.15774 2.16949 1.95594 1.87224 1.91898 1.92065 1.91885 1.92100 1.91185 2.14696 1.92507 2.21114 2.12549 1.93580 2.22189 0.00718 -2.07895 2.09685 3.13509 -0.00107 0.00053 -3.13967 -1.59189 0.51977 2.57043 1.52323 -2.64830 -0.59764 -0.01745 3.12833 -3.13343 0.01235 -3.12170 0.02558 -0.00637 3.14090 -3.13461 1.02411 -1.00853 1.03748 -1.08699 -3.11963 -1.02154 3.13718 1.10454 -3.11493 1.09649 -1.02866 -0.99969 -3.07146 1.08657 1.05142 -1.02035 3.13769 -3.13479 -1.00904 1.02165 -1.01245 1.11331 -3.13919 1.02300 -3.13443 -1.10374 -3.13410 -1.01749 1.02909 1.01840 3.13501 -1.10160 -1.00173 1.11487 -3.12173 -3.12116 0.02191 1.01201 -2.12810 -0.96806 2.17502 3.13399 -1.06298 1.04455 -0.01182 2.07440 -2.10126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000039 0.002822 0.000549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.203115e-06 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 1 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 12 15 28 15 9 12 14 8 9 16 17 10 18 19 20 21 11 22 23 15 24 25 13 26 27 1.8872 1.8312 1.682 1.2551 1.4056 0.9958 1.25 1.485 1.4165 1.4013 1.5446 1.5434 1.1065 1.1069 1.5439 1.1099 1.11 1.1043 1.1043 1.54 1.1066 1.1066 1.516 1.1081 1.1077 1.5262 1.1011 1.101 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 15 9 9 12 8 8 8 9 9 16 7 7 7 10 10 18 6 6 6 7 7 20 8 8 8 11 11 22 10 10 10 15 15 24 3 3 6 1 1 1 12 12 26 1 1 2 4 4 5 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 28 12 14 14 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 11 22 23 22 23 23 15 24 25 24 25 25 6 13 13 12 26 27 26 27 27 2 6 6 5 11 11 91.7073 109.0685 119.4614 121.8675 118.6545 111.3133 109.627 109.6606 109.2285 109.2947 107.6395 112.1583 109.3371 109.4734 109.5494 109.5443 106.6229 112.1746 106.5372 107.1491 110.4602 110.564 109.8202 112.0278 109.8732 109.9451 109.3815 109.3852 106.0485 113.0461 111.1389 111.2175 107.7175 107.8238 105.5332 123.6408 124.2897 112.0693 107.268 109.9484 110.0426 109.9374 110.0706 109.5466 123.0148 110.297 126.6855 121.7917 110.912 127.2963 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 28 28 12 12 12 14 14 14 9 9 14 14 9 9 12 12 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 10 10 24 24 25 25 3 3 3 6 6 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 15 15 9 9 9 9 9 9 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 12 26 27 2 6 5 11 7 20 21 7 20 21 3 13 3 13 1 2 1 2 10 18 19 10 18 19 10 18 19 6 20 21 6 20 21 6 20 21 11 22 23 11 22 23 11 22 23 15 24 25 15 24 25 15 24 25 4 5 4 5 4 5 1 26 27 1 26 0.297 -119.2216 120.0291 179.4944 0.0543 0.0445 -179.9097 -91.2646 29.7181 147.2201 87.2357 -151.7816 -34.2796 -0.8937 179.2515 -179.4423 0.7029 -178.9643 1.6212 -0.4523 180.1332 -179.5875 58.6894 -57.7759 59.4514 -62.2717 -178.7369 -58.5209 179.756 63.2908 -178.4714 62.8347 -58.9345 -57.2772 -175.9711 62.2598 60.2481 -58.4458 179.785 -179.6025 -57.8061 58.5459 -58.0009 63.7955 -179.8525 58.6263 -179.5773 -63.2253 -179.5632 -58.2935 58.9711 58.359 179.6288 -63.1066 -57.3915 63.8782 -178.8572 -178.8208 1.2281 57.9948 -121.9564 -55.4599 124.589 179.5591 -60.9153 59.8448 -0.5872 118.9383 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 0 234.2311999999999 AuxInfo=1/0/N:8,10,7,11,9,13,12,15,14,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,13.1,14.1/rA:28SS1O1OO1NCCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s10;s3s6;s1s12;s1s2s6;s4s5s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997896 0.000000 3.839411 5.080655 0.000000 10.907518 9.228474 9.207536 0.000000 9.634217 8.265231 8.208354 2.271036 0.000000 2.598059 2.756572 2.343947 8.666917 7.672612 0.000000 4.741753 3.737525 3.581235 6.236708 5.264557 2.448609 0.000000 6.215623 4.809888 4.712203 4.896561 4.341095 3.819903 1.530435 0.000000 3.987050 3.181323 2.892864 7.449790 6.711692 1.438157 1.524484 2.553608 0.000000 7.198573 5.804815 5.749735 3.721342 2.824767 5.006073 2.557695 1.529871 3.922250 0.000000 8.613002 7.009821 6.968893 2.372853 2.434509 6.312852 3.904856 2.524118 5.077347 1.528630 0.000000 2.652801 3.985856 1.228195 9.396433 8.308501 1.404289 3.324518 4.678668 2.486684 5.764379 7.086913 0.000000 1.796976 4.240786 2.386258 10.703587 9.451721 2.421956 4.565852 6.019064 3.787286 7.015669 8.412144 1.502695 0.000000 1.754562 1.672192 3.542619 9.396227 8.310596 1.398414 3.286730 4.658980 2.481601 5.741679 7.078059 2.375560 2.600695 0.000000 9.683827 8.136604 8.095816 1.358795 1.223154 7.524269 5.076593 3.873764 6.395823 2.519690 1.511413 8.232899 9.487963 8.231551 0.000000 4.529085 3.201316 4.253165 6.423540 5.246974 2.703018 1.096458 2.151966 2.163767 2.779313 4.195523 3.734566 4.715042 3.074930 5.207764 0.000000 4.818162 4.446055 3.132879 6.405246 5.205473 2.682077 1.097919 2.153421 2.151466 2.770936 4.184826 3.103973 4.324721 3.669153 5.181493 1.751826 0.000000 6.438304 4.565358 5.368384 5.023753 4.777500 4.117338 2.154191 1.097088 2.787731 2.156768 2.747886 5.185669 6.477286 4.752207 4.162321 2.496687 3.056822 0.000000 6.642432 5.510417 4.521825 5.008635 4.744689 4.097279 2.153653 1.097159 2.768464 2.155709 2.738671 4.743841 6.193451 5.153996 4.139748 3.054983 2.504480 1.761452 0.000000 4.619739 4.182279 2.547062 7.523632 6.968762 2.066508 2.146290 2.786284 1.096734 4.201731 5.189200 2.591412 4.043326 3.324929 6.556104 3.060610 2.480751 3.131298 2.549983 0.000000 4.330344 2.824318 3.845386 7.551421 7.028224 2.094963 2.165725 2.789814 1.094579 4.227597 5.207798 3.327138 4.470297 2.661296 6.595569 2.541878 3.065513 2.575833 3.084336 1.756303 0.000000 7.074355 5.487010 6.203883 4.017396 2.785615 5.149336 2.797799 2.162336 4.225108 1.096972 2.162224 6.024265 7.127950 5.636908 2.766972 2.570031 3.103955 2.506284 3.064173 4.746175 4.443413 0.000000 7.247794 6.285435 5.477297 4.011585 2.737115 5.122407 2.787559 2.160077 4.204158 1.097091 2.162062 5.636809 6.858286 5.968127 2.744768 3.104239 2.549101 3.063372 2.507974 4.378003 4.750035 1.760544 0.000000 8.917846 7.502800 6.834133 2.620390 3.109866 6.477972 4.185293 2.754519 5.184216 2.162233 1.095662 7.122471 8.529231 7.406674 2.122896 4.719508 4.371360 3.078073 2.512462 5.061914 5.368081 3.068806 2.513642 0.000000 8.787621 6.854352 7.451726 2.608755 3.121516 6.516434 4.205238 2.776049 5.222871 2.160965 1.095650 7.451664 8.762690 7.153980 2.125467 4.389389 4.727660 2.546365 3.099502 5.412239 5.121631 2.495283 3.067436 1.784544 0.000000 2.405748 4.925177 2.720712 11.527991 10.380859 3.140684 5.403369 6.783176 4.428561 7.878281 9.215633 2.133836 1.092872 3.338607 10.352922 5.655051 5.194067 7.200877 6.837003 4.499163 5.026313 8.066904 7.731803 9.246530 9.547288 0.000000 2.405625 4.928243 2.719581 10.844233 9.417796 3.142383 4.912015 6.384187 4.430400 7.190741 8.636430 2.133731 1.092833 3.340950 9.582389 5.004593 4.457407 6.969792 6.584435 4.690534 5.235763 7.268683 6.886383 8.776582 9.091410 1.793639 0.000000 11.628616 9.987059 9.965141 0.980958 2.394761 9.460195 7.014782 5.748003 8.294417 4.462245 3.248173 10.158731 11.427966 10.161711 1.949704 7.136326 7.111674 5.918707 5.898552 8.396326 8.433594 4.641177 4.627896 3.527428 3.519476 12.283054 11.503390 0.000000 1.0050338 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8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74107 1.22730 0.97815 1.00714 1.09348 0.83021 1.79844 1.79206 1.80611 0.21015 0.21127 0.20909 0.70891 0.62814 0.80510 0.51419 0.30162 0.74365 0.74105 1.22735 0.97764 1.00885 1.07513 0.86211 1.80491 1.79157 1.79953 0.21036 0.21284 0.21164 0.77573 0.60237 0.69906 0.78774 0.33103 0.74408 1.13249 0.85918 0.97677 0.84416 1.22238 1.09370 1.07544 0.38284 0.23136 0.36172 1.13229 0.85943 0.95203 0.86767 1.00048 1.26717 1.21016 0.18441 0.50910 0.41374 1.13248 0.85921 0.97528 0.83920 1.31385 1.01412 1.07131 0.44919 0.36604 0.19450 1.15920 0.83100 0.83418 0.64716 1.02761 0.97859 1.09076 0.17675 -0.05000 0.33129 1.17424 0.81420 0.72613 0.60209 0.85532 0.94176 0.88732 0.02599 0.21190 0.13952 1.17425 0.81422 0.72352 0.61181 0.86353 0.92642 0.88905 0.03561 0.18240 0.13693 1.17422 0.81421 0.73360 0.63910 0.78394 0.99539 0.89745 0.01965 0.23920 0.13261 1.17424 0.81425 0.72418 0.60948 0.84806 0.94042 0.89156 0.04106 0.23913 0.10620 1.17420 0.81417 0.72865 0.62106 0.86384 0.94152 0.90123 0.07320 0.22840 0.15077 1.17448 0.81409 0.79531 0.17136 0.86549 0.86100 0.78783 0.08189 0.04969 0.12293 1.17414 0.81413 0.71896 0.82223 0.92526 0.85528 0.96297 0.18619 0.09336 0.28828 1.17451 0.81412 0.78264 0.63455 0.84856 0.92152 0.79151 0.23478 0.10963 0.27839 1.17461 0.81395 0.80951 0.20890 0.85733 0.71634 0.88219 0.09600 0.18353 0.10079 0.51583 0.24544 0.51683 0.26005 0.51848 0.27955 0.51860 0.28539 0.51221 0.23881 0.51096 0.22581 0.51604 0.25728 0.51583 0.25858 0.51152 0.23653 0.51142 0.23582 0.50453 0.18047 0.50477 0.18081 0.47819 0.14355 0.3045 1.5197 1.2212 1.9732 -87.9567 -116.7491 -106.6292 -9.1354 7.5904 -2.4796 15.8216 -12.9708 -2.8508 -9.1354 7.5904 -2.4796 213.3552 70.4127 19.5971 93.1683 73.4673 -3.6330 14.6364 29.8722 -0.7116 11.7266 -6582.9124 -1194.1067 -437.8207 -456.9497 -138.8843 -218.9044 -10.5184 -51.2672 -5.8086 -1607.9810 -1560.7729 -245.9819 -35.0662 -19.6333 -95.3762 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 0 234.2311999999999 AuxInfo=1/0/N:8,10,7,11,9,13,12,15,14,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,13.1,14.1/rA:28SS1O1OO1NCCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s10;s3s6;s1s12;s1s2s6;s4s5s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088487 0.000000 3.982958 5.108304 0.000000 11.092334 9.241531 9.277662 0.000000 9.841933 8.327955 8.302789 2.321547 0.000000 2.664041 2.758500 2.356203 8.794573 7.825080 0.000000 4.867144 3.764845 3.549329 6.306140 5.345623 2.513479 0.000000 6.336937 4.801879 4.677359 4.964379 4.437615 3.875794 1.544576 0.000000 4.102088 3.191660 2.853092 7.513984 6.803379 1.485018 1.543422 2.549673 0.000000 7.333069 5.808190 5.737900 3.784179 2.907305 5.075770 2.562865 1.543923 3.930473 0.000000 8.757709 7.004343 6.981736 2.407333 2.481416 6.400331 3.934503 2.557080 5.106718 1.539967 0.000000 2.756950 4.029670 1.255096 9.525154 8.458265 1.416536 3.359004 4.715065 2.506211 5.819672 7.164588 0.000000 1.887164 4.327816 2.462330 10.861681 9.630152 2.441437 4.629259 6.085910 3.837987 7.102271 8.517375 1.526241 0.000000 1.831155 1.682035 3.594906 9.488439 8.435840 1.401330 3.343137 4.698582 2.523166 5.794132 7.137110 2.423646 2.668413 0.000000 9.840104 8.137651 8.134211 1.405606 1.250015 7.624091 5.111778 3.917301 6.434698 2.549059 1.516022 8.329659 9.613160 8.300728 0.000000 4.628175 3.214985 4.232236 6.496979 5.332765 2.742617 1.106497 2.181327 2.175170 2.803339 4.231000 3.761351 4.770611 3.107680 5.247589 0.000000 4.970631 4.507938 3.107194 6.501408 5.310250 2.766947 1.106935 2.182085 2.176351 2.796628 4.231029 3.152286 4.402223 3.755521 5.240257 1.786602 0.000000 6.531821 4.522646 5.327357 5.082050 4.873121 4.151753 2.180097 1.109876 2.777623 2.182270 2.786377 5.208509 6.528689 4.763608 4.205392 2.526421 3.096073 0.000000 6.777354 5.511898 4.486513 5.093172 4.859342 4.164846 2.181978 1.110032 2.772462 2.182321 2.791332 4.786691 6.264676 5.206062 4.204223 3.096685 2.536099 1.780133 0.000000 4.705259 4.185805 2.455857 7.644678 7.109282 2.087677 2.189356 2.825938 1.104326 4.252654 5.273178 2.569880 4.047857 3.347376 6.649699 3.095231 2.509714 3.169999 2.593613 0.000000 4.389231 2.757638 3.816591 7.608089 7.110499 2.095666 2.190653 2.796023 1.104292 4.237574 5.241088 3.333125 4.496350 2.638063 6.629832 2.534812 3.097977 2.565376 3.112616 1.807204 0.000000 7.185381 5.484839 6.185159 4.077294 2.847839 5.202289 2.793996 2.184010 4.229808 1.106620 2.174207 6.065432 7.199661 5.673477 2.785922 2.578557 3.121116 2.542957 3.099257 4.792048 4.442714 0.000000 7.414828 6.324873 5.488488 4.084126 2.821519 5.218430 2.800926 2.184883 4.230471 1.106552 2.174205 5.716179 6.969914 6.053278 2.778468 3.142192 2.578474 3.099762 2.540184 4.437415 4.780075 1.768081 0.000000 9.111066 7.530096 6.889677 2.629600 3.166941 6.609172 4.253803 2.811614 5.249481 2.197733 1.108058 7.244889 8.679051 7.508095 2.132732 4.792305 4.455972 3.129067 2.588332 5.181825 5.439608 3.104337 2.555249 0.000000 8.930837 6.847473 7.461100 2.611598 3.180691 6.602885 4.254388 2.817992 5.256601 2.198476 1.107728 7.528676 8.869329 7.212047 2.133881 4.447544 4.792997 2.590082 3.146034 5.496319 5.155406 2.551120 3.104641 1.764158 0.000000 2.488315 5.019117 2.812306 11.688321 10.564616 3.167622 5.473804 6.851401 4.486780 7.966975 9.324429 2.165169 1.101104 3.411958 10.482214 5.717956 5.274066 7.253210 6.907336 4.506098 5.065774 8.142835 7.845013 9.398870 9.654227 0.000000 2.489559 5.031329 2.808143 11.031219 9.618410 3.177807 4.982529 6.468807 4.488884 7.297183 8.762141 2.166814 1.101038 3.419505 9.731877 5.071158 4.542940 7.041035 6.673533 4.705636 5.270931 7.357927 7.017438 8.948349 9.221008 1.798877 0.000000 11.801023 9.991665 10.032079 0.995839 2.392568 9.579369 7.070707 5.809745 8.352308 4.511490 3.274050 10.280271 11.577387 10.244013 1.970283 7.193168 7.193010 5.975539 5.982229 8.513578 8.484359 4.680745 4.682943 3.541666 3.529935 12.437179 11.680202 0.000000 0.9823424 0.1452142 0.1348676 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= 182 182 182 183 183 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6435 LenP2D= 20362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.48D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1426.00419170221 -1425.09562570631 0.908565995895 -1425.84504479907 -0.749419092763 -1426.33823541914 -0.493190620065 -1426.30628244842 0.031952970723 -1426.36230027873 -0.056017830314 -1426.37903687327 -0.016736594543 -1426.37999670920 -0.000959835928 -1426.38002570093 -0.000028991728 -1426.38004589704 -0.000020196109 -1426.38004787886 -0.000001981823 -1426.38023958870 -0.000191709843 -1426.38023995224 -0.000000363536 -1426.38023975456 0.000000197680 -1426.38024000460 -0.000000250043 -1426.38024001268 -0.000000008083 -1426.38024001298 -0.000000000293 -1426.38024001309 -0.000000000116 -1426.38024001312 -0.000000000023 -1426.38024001312 -0.000000000004 -1426.38024001 20 1.422354796587e+03 -5.687378361525e+03 1.677383042727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19797556e-01 5.97903069e-01 4.80473783e-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 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033037624 -0.030756062 -0.019714143 0.005881079 -0.007722078 0.003648826 0.020675610 0.034079212 0.012917975 0.018488410 -0.000757744 0.025088511 0.000636678 0.001789670 -0.044465870 -0.017323937 -0.007223491 -0.003066535 0.007718064 -0.000159543 -0.008858282 -0.002991643 -0.000143605 0.001937000 0.019467472 0.006421235 0.011414676 -0.003254203 0.000498867 0.000398771 -0.001822492 -0.000120454 -0.007484621 -0.006015516 -0.009383741 -0.004000236 -0.002851128 0.012868224 -0.001505527 0.014499015 -0.006253934 0.007146003 -0.021407166 -0.001445653 0.022567155 -0.002201263 -0.006683824 -0.002774922 -0.001023220 0.006181344 -0.003122906 0.000601763 -0.006368767 0.005732198 0.000802284 0.006378409 0.005912315 -0.002484516 0.006857774 0.001961416 -0.003986333 -0.008065912 0.000600038 0.000298281 -0.004090365 -0.004526369 0.000476621 0.004062743 -0.004511740 0.001867037 0.002896759 0.007624630 0.002292918 -0.002969597 0.007484885 -0.003318163 0.004752623 0.001413683 -0.000766463 0.004934158 -0.003455983 0.008778436 0.000423752 -0.008360945 0.044465870 0.011333887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.39429400994 -1426.39434048693 -0.000046476985 -1426.39434008954 0.000000397386 -1426.39434094199 -0.000000852448 -1426.39434130423 -0.000000362243 -1426.39434147210 -0.000000167871 -1426.39434147288 -0.000000000780 -1426.39434147323 -0.000000000350 -1426.39434147325 -0.000000000015 -1426.39434147324 0.000000000009 -1426.39434147 10 1.421371760341e+03 -5.651528742113e+03 1.660115730072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.131911 -88.070275 -18.813553 -18.784788 -18.771919 -14.090325 -10.047947 -10.042682 -10.025968 -9.968512 -9.954023 -9.923399 -9.909661 -9.907992 -9.905612 -7.732906 -7.672170 -5.755785 -5.751241 -5.742463 -5.695393 -5.689379 -5.682519 -1.019852 -0.999978 -0.940083 -0.922653 -0.782151 -0.746232 -0.735165 -0.712487 -0.661002 -0.644469 -0.602162 -0.590735 -0.550174 -0.528006 -0.504926 -0.463015 -0.452231 -0.450003 -0.440773 -0.437758 -0.417011 -0.415318 -0.407638 -0.397147 -0.381135 -0.367021 -0.358419 -0.353231 -0.349441 -0.343210 -0.339707 -0.334068 -0.312315 -0.310093 -0.307973 -0.294661 -0.279800 -0.252294 -0.247518 -0.237691 -0.226469 -0.207662 -0.108605 -0.055111 -0.047860 -0.041394 -0.004977 0.035020 0.059619 0.067124 0.075231 0.085864 0.093839 0.105281 0.115875 0.122734 0.128408 0.133315 0.148544 0.153289 0.157267 0.161114 0.170425 0.175903 0.176895 0.193477 0.201485 0.213792 0.219950 0.221254 0.225470 0.236953 0.247092 0.254595 0.259984 0.270779 0.284670 0.292653 0.298519 0.308089 0.318812 0.329457 0.337121 0.345313 0.348219 0.358653 0.380388 0.389897 0.391587 0.408929 0.418984 0.427138 0.434083 0.459109 0.460489 0.487275 0.494086 0.495505 0.510484 0.541931 0.544238 0.558158 0.565626 0.570304 0.591956 0.602111 0.631316 0.639540 0.648523 0.665015 0.678293 0.724037 0.738427 0.757969 0.770120 0.789548 0.800193 0.820320 0.825331 0.847280 0.857054 0.875752 0.899754 0.907080 0.948518 0.964120 0.972509 0.994946 1.000916 1.029291 1.043171 1.057589 1.076911 1.087845 1.139794 1.141632 1.163514 1.206547 1.232045 1.287831 1.315376 1.408247 1.500118 1.561056 1.647429 1.673427 5.079929 5.086730 5.114626 5.146517 5.174866 5.187142 7.300264 7.450040 22.349859 22.386386 22.397720 22.500047 22.559173 22.563774 22.612548 22.659399 22.666349 31.437526 41.448390 41.509707 41.517493 191.529028 191.707428 121.095967 121.096068 29.116204 29.117060 29.117221 22.044969 15.957115 15.957891 15.958039 15.954492 15.957779 15.955900 15.957479 15.958133 15.957962 18.392664 18.391328 17.453936 17.459839 17.472879 17.450318 17.462464 17.470302 2.511002 2.446941 2.858043 2.117382 1.753370 1.432174 1.971234 1.560210 1.611160 2.223864 1.634908 1.921270 1.624823 1.399420 1.516117 1.159071 1.190132 1.385041 1.831282 1.355268 1.795653 1.561291 1.433222 2.112324 1.442350 1.388000 2.010633 1.757408 1.468433 1.678936 2.007871 1.642379 1.269619 1.535093 1.247098 1.078439 2.373620 2.332329 2.034994 2.433752 1.895387 1.928332 2.011077 2.266727 2.158004 2.165836 2.457662 1.562065 1.682231 1.569670 1.541563 1.316458 1.070385 1.396142 1.459210 1.299486 1.433166 1.622426 1.896800 1.372597 1.345960 1.526066 1.515644 1.255201 1.565501 1.584478 1.834923 1.280940 1.305848 1.616981 1.631609 1.745724 1.527795 1.407304 1.785151 1.195416 1.593025 1.588210 1.628753 1.843584 2.062980 1.930991 1.671025 1.695544 1.806988 1.468027 2.123015 2.256228 2.047817 1.841060 1.686863 2.183520 2.392188 2.500110 2.687495 2.293787 2.692405 3.330587 2.823787 2.557587 2.028289 2.476557 2.516649 1.975357 2.563239 2.670028 2.260899 2.298253 2.516142 2.305170 2.473498 2.461855 2.741429 2.757802 2.970170 2.577609 2.587270 2.730204 3.058703 2.967086 2.754459 2.754853 3.013508 3.068019 3.050895 2.833020 3.004631 2.932202 2.469564 3.015746 2.823084 2.611208 2.712871 2.639876 2.596471 2.602591 2.653747 2.651665 3.008273 2.823482 3.353401 3.169518 3.153627 4.740968 5.041138 5.159271 13.840436 13.888696 13.851543 13.865674 13.889246 13.893263 29.691576 29.784409 57.400615 57.404565 57.401767 57.412979 57.407888 57.387914 57.398169 57.382714 57.372603 80.074112 105.854752 105.844753 105.843204 495.076450 495.271199 1.421371760341D+03 PT1177.900S 2017-06-13T11:15:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O N C C C C C C C C C H H H H H H H H H H H H H 0.393926 0.137014 -0.180048 -0.396484 -0.215178 -0.026532 -0.378455 -0.357736 -0.429377 -0.388573 -0.497044 0.275930 -0.840791 -0.590204 0.156850 0.238729 0.223125 0.201967 0.196016 0.248976 0.263227 0.226684 0.225591 0.251955 0.252760 0.315002 0.314417 0.378255 0.00000 -14.09032 -10.04795 -10.04268 -10.02597 -9.96851 -9.95402 -9.92340 -9.90966 -9.90799 -9.90561 -7.73291 -7.67217 -5.75578 -5.75124 -5.74246 -5.69539 -5.68938 -5.68252 -1.01985 -0.99998 -0.94008 -0.92265 -0.78215 -0.74623 -0.73516 -0.71249 -0.66100 -0.64447 -0.60216 -0.59074 -0.55017 -0.52801 -0.50493 -0.46302 -0.45223 -0.45000 -0.44077 -0.43776 -0.41701 -0.41532 -0.40764 -0.39715 -0.38113 -0.36702 -0.35842 -0.35323 -0.34944 -0.34321 -0.33971 -0.33407 -0.31231 -0.31009 -0.30797 -0.29466 -0.27980 -0.25229 -0.24752 -0.23769 -0.22647 -0.20766 -0.10861 -0.05511 -0.04786 -0.04139 -0.00498 0.03502 0.05962 0.06712 0.07523 0.08586 0.09384 0.10528 0.11587 0.12273 0.12841 0.13332 0.14854 0.15329 0.15727 0.16111 0.17042 0.17590 0.17689 0.19348 0.20149 0.21379 0.21995 0.22125 0.22547 0.23695 0.24709 0.25459 0.25998 0.27078 0.28467 0.29265 0.29852 0.30809 0.31881 0.32946 0.33712 0.34531 0.34822 0.35865 0.38039 0.38990 0.39159 0.40893 0.41898 0.42714 0.43408 0.45911 0.46049 0.48728 0.49409 0.49550 0.51048 0.54193 0.54424 0.55816 0.56563 0.57030 0.59196 0.60211 0.63132 0.63954 0.64852 0.66501 0.67829 0.72404 0.73843 0.75797 0.77012 0.78955 0.80019 0.82032 0.82533 0.84728 0.85705 0.87575 0.89975 0.90708 0.94852 0.96412 0.97251 0.99495 1.00092 1.02929 1.04317 1.05759 1.07691 1.08785 1.13979 1.14163 1.16351 1.20655 1.23204 1.28783 1.31538 1.40825 1.50012 1.56106 1.64743 1.67343 5.07993 5.08673 5.11463 5.14652 5.17487 5.18714 7.30026 7.45004 22.34986 22.38639 22.39772 22.50005 22.55917 22.56377 22.61255 22.65940 22.66635 31.43753 41.44839 41.50971 41.51749 191.52903 191.70743 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.13191 -88.07028 -18.81355 -18.78479 -18.77192 -14.09032 -10.04795 -10.04268 -10.02597 -9.96851 -9.95402 -9.92340 -9.90966 -9.90799 -9.90561 -7.73291 -7.67217 -5.75578 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0.04446 0.00149 -0.00227 -0.00725 0.00169 0.00413 -0.00229 -0.00029 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74112 1.22723 0.97914 1.00675 1.09797 0.85578 1.79709 1.79049 1.80615 0.21079 0.21193 0.20950 0.68514 0.60110 0.79962 0.53563 0.35182 0.77897 0.74106 1.22734 0.97778 1.00884 1.07704 0.86805 1.80416 1.79222 1.79919 0.21050 0.21262 0.21172 0.76570 0.61177 0.69410 0.77272 0.35961 0.74117 1.13255 0.85913 0.97920 0.85889 1.20813 1.09264 1.06744 0.38337 0.25299 0.36776 1.13238 0.85936 0.95499 0.89043 0.98794 1.26687 1.18688 0.20584 0.51791 0.41408 1.13255 0.85916 0.97828 0.85316 1.30890 1.01212 1.05262 0.45532 0.37313 0.20440 1.15928 0.83096 0.83518 0.66861 1.01351 0.97110 1.08218 0.18698 -0.04608 0.34052 1.17428 0.81422 0.72544 0.61700 0.84507 0.93781 0.88018 0.02945 0.20258 0.13423 1.17429 0.81425 0.72230 0.62701 0.85510 0.92055 0.88167 0.03787 0.18585 0.13479 1.17433 0.81418 0.73514 0.65644 0.75841 0.99022 0.88429 0.01937 0.23905 0.13151 1.17428 0.81426 0.72311 0.62287 0.84043 0.93584 0.88650 0.04393 0.23154 0.10964 1.17423 0.81419 0.72689 0.63623 0.85851 0.93598 0.89531 0.06949 0.22889 0.14867 1.17456 0.81412 0.79622 0.20226 0.85800 0.84638 0.77344 0.07137 0.04279 0.12726 1.17427 0.81415 0.71671 0.83851 0.90832 0.81903 0.95208 0.17757 0.11515 0.26984 1.17461 0.81413 0.77987 0.65474 0.83143 0.90493 0.77455 0.22852 0.10341 0.27380 1.17472 0.81393 0.81091 0.24608 0.84445 0.69984 0.86474 0.09565 0.19002 0.08574 0.51126 0.25922 0.51244 0.26465 0.51309 0.28692 0.51316 0.28936 0.50871 0.24163 0.50728 0.23870 0.51193 0.26375 0.51192 0.26376 0.50579 0.24046 0.50589 0.23961 0.50135 0.19275 0.50154 0.19343 0.47320 0.14999 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 S S O O O N C C C C C C C C C H H H H H H H H H H H H H 0.313776 0.124427 -0.202103 -0.416676 -0.229639 -0.042240 -0.360257 -0.353684 -0.402934 -0.382397 -0.488401 0.293594 -0.785619 -0.539979 0.173911 0.229527 0.222916 0.199990 0.197479 0.249658 0.254028 0.224317 0.224319 0.253747 0.254498 0.305896 0.305032 0.376816 0.00000 -1.49709190e-02 5.63354790e-01 4.79584996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0381 1.4319 1.2190 1.8809 -91.1194 -116.5490 -107.1187 -9.0817 8.0037 -2.3794 13.8096 -11.6200 -2.1897 -9.0817 8.0037 -2.3794 188.6975 75.5768 19.1910 90.6759 73.5397 -3.8355 15.3883 31.6417 -1.3684 12.0115 -6939.3121 -1222.0676 -447.0612 -484.7598 -125.8871 -226.5563 -12.5780 -53.2243 -7.0437 -1646.0901 -1609.0209 -251.3055 -30.3050 -18.6184 -96.6422 0 -1426.3943415 8.24E-9 7.283E-5 10.2671264,-8.6391642,-1.6279623,-6.7520522,5.9505399,-1.7690147 C01 [X(C9H13N1O3S2)] -0.0149709 0.5633548 0.479585 @ -0.000067954 -0.000017168 -0.000147201 0.000069159 -0.000021525 -0.000117720 0.000014343 0.000047848 0.000156101 0.000025157 0.000013695 0.000028324 0.000035609 0.000025092 0.000021155 0.000026948 -0.000021741 0.000043673 0.000021810 0.000025764 0.000076946 -0.000040137 -0.000001032 -0.000026007 -0.000006199 0.000046776 -0.000120806 -0.000044775 0.000007167 -0.000022210 -0.000003809 0.000015273 0.000090061 0.000168223 0.000051941 -0.000317209 -0.000082731 -0.000108833 0.000028309 -0.000131281 -0.000045833 0.000354389 -0.000038888 -0.000054401 -0.000091341 -0.000008694 -0.000033962 -0.000018635 -0.000007561 0.000023330 -0.000016346 0.000001066 -0.000018158 0.000018075 0.000004324 0.000017951 0.000023803 0.000010164 0.000012703 0.000039596 -0.000008053 -0.000037030 0.000016299 0.000005742 -0.000008992 -0.000006793 0.000004178 0.000009154 -0.000005698 -0.000006105 0.000002491 0.000003800 0.000006876 0.000005075 -0.000002488 -0.000046120 0.000017962 0.000003200 0.000011596 0.000041759 -0.000001492 0.000087112 0.000004694 -0.000009782 234.2311999999999 AuxInfo=1/0/N:8,10,7,11,9,13,12,15,14,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,13.1,14.1/rA:28SS1O1OO1NCCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s10;s3s6;s1s12;s1s2s6;s4s5s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000078379 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2311999999999 0 1 AuxInfo=1/0/N:8,10,7,11,9,13,12,15,14,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,13.1,14.1/rA:28SS1O1OO1NCCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s10;s3s6;s1s12;s1s2s6;s4s5s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16389.inp" -scrdir="/scratch/" chk=000078379-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 000078379 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 (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| 0.000393 0.000081 0.050349 0.015424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.498365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.6468829838 192 436 192 65 65 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 28 28 28 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 0 234.2311999999999 AuxInfo=1/0/N:8,10,7,11,9,13,12,15,14,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,13.1,14.1/rA:28SS1O1OO1NCCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s10;s3s6;s1s12;s1s2s6;s4s5s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088487 0.000000 3.982958 5.108304 0.000000 11.092334 9.241531 9.277662 0.000000 9.841933 8.327955 8.302789 2.321547 0.000000 2.664041 2.758499 2.356203 8.794573 7.825080 0.000000 4.867143 3.764844 3.549328 6.306141 5.345624 2.513479 0.000000 6.336937 4.801879 4.677359 4.964380 4.437616 3.875794 1.544576 0.000000 4.102089 3.191660 2.853092 7.513983 6.803379 1.485019 1.543422 2.549672 0.000000 7.333069 5.808189 5.737900 3.784179 2.907306 5.075769 2.562865 1.543922 3.930472 0.000000 8.757709 7.004343 6.981736 2.407333 2.481416 6.400331 3.934504 2.557080 5.106717 1.539967 0.000000 2.756950 4.029670 1.255097 9.525154 8.458266 1.416537 3.359004 4.715065 2.506212 5.819672 7.164588 0.000000 1.887165 4.327816 2.462331 10.861681 9.630153 2.441438 4.629259 6.085910 3.837987 7.102271 8.517375 1.526241 0.000000 1.831154 1.682034 3.594907 9.488440 8.435840 1.401331 3.343137 4.698582 2.523167 5.794132 7.137110 2.423647 2.668414 0.000000 9.840103 8.137651 8.134211 1.405606 1.250014 7.624090 5.111778 3.917301 6.434697 2.549059 1.516023 8.329659 9.613160 8.300728 0.000000 4.628175 3.214984 4.232236 6.496980 5.332766 2.742616 1.106496 2.181327 2.175170 2.803339 4.231000 3.761351 4.770611 3.107680 5.247589 0.000000 4.970631 4.507937 3.107193 6.501409 5.310251 2.766946 1.106935 2.182086 2.176351 2.796629 4.231029 3.152286 4.402223 3.755521 5.240257 1.786602 0.000000 6.531821 4.522646 5.327357 5.082050 4.873122 4.151753 2.180098 1.109875 2.777623 2.182269 2.786376 5.208509 6.528689 4.763608 4.205391 2.526421 3.096073 0.000000 6.777354 5.511897 4.486514 5.093172 4.859343 4.164846 2.181979 1.110031 2.772461 2.182320 2.791332 4.786691 6.264676 5.206062 4.204223 3.096685 2.536099 1.780132 0.000000 4.705258 4.185805 2.455857 7.644678 7.109283 2.087677 2.189356 2.825938 1.104324 4.252653 5.273178 2.569880 4.047857 3.347376 6.649698 3.095230 2.509714 3.169999 2.593613 0.000000 4.389231 2.757638 3.816591 7.608089 7.110499 2.095667 2.190653 2.796023 1.104293 4.237573 5.241088 3.333126 4.496351 2.638063 6.629832 2.534812 3.097977 2.565376 3.112615 1.807203 0.000000 7.185381 5.484839 6.185160 4.077294 2.847839 5.202290 2.793996 2.184011 4.229809 1.106620 2.174207 6.065433 7.199661 5.673478 2.785921 2.578558 3.121117 2.542957 3.099257 4.792048 4.442715 0.000000 7.414828 6.324873 5.488488 4.084125 2.821519 5.218431 2.800927 2.184884 4.230471 1.106553 2.174205 5.716179 6.969914 6.053279 2.778467 3.142193 2.578475 3.099762 2.540184 4.437415 4.780075 1.768082 0.000000 9.111065 7.530095 6.889676 2.629601 3.166941 6.609172 4.253803 2.811614 5.249480 2.197733 1.108058 7.244889 8.679051 7.508095 2.132733 4.792305 4.455972 3.129067 2.588332 5.181825 5.439607 3.104337 2.555248 0.000000 8.930837 6.847473 7.461101 2.611598 3.180692 6.602886 4.254388 2.817992 5.256602 2.198476 1.107728 7.528677 8.869330 7.212047 2.133881 4.447545 4.792998 2.590082 3.146035 5.496320 5.155406 2.551120 3.104641 1.764159 0.000000 2.488315 5.019117 2.812306 11.688321 10.564617 3.167621 5.473804 6.851400 4.486780 7.966975 9.324428 2.165168 1.101104 3.411958 10.482214 5.717955 5.274066 7.253210 6.907336 4.506097 5.065774 8.142835 7.845013 9.398870 9.654228 0.000000 2.489560 5.031329 2.808143 11.031219 9.618411 3.177807 4.982528 6.468807 4.488884 7.297183 8.762141 2.166813 1.101038 3.419505 9.731876 5.071157 4.542939 7.041035 6.673533 4.705635 5.270931 7.357927 7.017438 8.948348 9.221009 1.798877 0.000000 11.801023 9.991665 10.032079 0.995838 2.392568 9.579369 7.070707 5.809746 8.352307 4.511490 3.274050 10.280272 11.577387 10.244014 1.970284 7.193168 7.193010 5.975539 5.982229 8.513578 8.484360 4.680745 4.682943 3.541666 3.529935 12.437179 11.680202 0.000000 C9H13NO3S2 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 0 234.2311999999999 AuxInfo=1/0/N:8,10,7,11,9,13,12,15,14,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,13.1,14.1/rA:28SS1O1OO1NCCCCCC3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s8;s10;s3s6;s1s12;s1s2s6;s4s5s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9823423 0.1452142 0.1348676 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= 7750 NPrTT= 38027 LenC2= 6435 LenP2D= 20362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.48D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1426.02424165954 -1424.89045508422 1.133786575313 -1425.77508757546 -0.884632491238 -1426.36178451403 -0.586696938572 -1426.34246881147 0.019315702566 -1426.36877091281 -0.026302101347 -1426.39335935626 -0.024588443442 -1426.39408509919 -0.000725742939 -1426.39411568919 -0.000030589993 -1426.39412952302 -0.000013833831 -1426.39413039171 -0.000000868696 -1426.39430265320 -0.000172261484 -1426.39430276553 -0.000000112331 -1426.39430263873 0.000000126798 -1426.39430285333 -0.000000214601 -1426.39430287259 -0.000000019259 -1426.39430287312 -0.000000000528 -1426.39430287314 -0.000000000026 -1426.39430287315 -0.000000000010 -1426.39430287 19 1.421371853236e+03 -5.651528937274e+03 1.660115898181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255545. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.49D-15 1.15D-09 XBig12= 4.66D+02 1.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.49D-15 1.15D-09 XBig12= 1.80D+02 3.01D+00. 84 vectors produced by pass 2 Test12= 9.49D-15 1.15D-09 XBig12= 1.27D+00 1.31D-01. 84 vectors produced by pass 3 Test12= 9.49D-15 1.15D-09 XBig12= 1.18D-03 5.18D-03. 62 vectors produced by pass 4 Test12= 9.49D-15 1.15D-09 XBig12= 2.40D-07 3.84D-05. 10 vectors produced by pass 5 Test12= 9.49D-15 1.15D-09 XBig12= 1.78D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 9.49D-15 1.15D-09 XBig12= 2.36D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.413 10.326 160.783 -18.502 -4.409 105.596 258.820 36.096 401.502 -55.443 -16.722 201.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.900S 2017-06-13T11:20:43.000+02:00 -88.13190 -88.07028 -18.81355 -18.78478 -18.77192 -14.09032 -10.04794 -10.04268 -10.02597 -9.96851 -9.95402 -9.92340 -9.90966 -9.90799 -9.90561 -7.73290 -7.67217 -5.75578 -5.75123 -5.74246 -5.69539 -5.68938 -5.68252 -1.01985 -0.99998 -0.94008 -0.92265 -0.78215 -0.74623 -0.73516 -0.71249 -0.66100 -0.64447 -0.60216 -0.59073 -0.55017 -0.52800 -0.50492 -0.46301 -0.45223 -0.45000 -0.44077 -0.43776 -0.41701 -0.41532 -0.40764 -0.39714 -0.38113 -0.36702 -0.35842 -0.35323 -0.34944 -0.34321 -0.33971 -0.33407 -0.31231 -0.31009 -0.30797 -0.29466 -0.27980 -0.25229 -0.24751 -0.23769 -0.22647 -0.20766 -0.10860 -0.05511 -0.04786 -0.04139 -0.00497 0.03502 0.05962 0.06713 0.07523 0.08586 0.09385 0.10528 0.11588 0.12274 0.12841 0.13332 0.14855 0.15330 0.15727 0.16111 0.17043 0.17590 0.17690 0.19348 0.20149 0.21379 0.21995 0.22126 0.22548 0.23696 0.24710 0.25458 0.25999 0.27078 0.28467 0.29265 0.29852 0.30808 0.31881 0.32946 0.33712 0.34532 0.34823 0.35866 0.38039 0.38990 0.39160 0.40893 0.41898 0.42714 0.43409 0.45911 0.46049 0.48727 0.49409 0.49550 0.51048 0.54193 0.54424 0.55817 0.56562 0.57031 0.59197 0.60211 0.63133 0.63954 0.64852 0.66502 0.67829 0.72404 0.73843 0.75798 0.77012 0.78955 0.80019 0.82032 0.82534 0.84729 0.85706 0.87576 0.89976 0.90711 0.94853 0.96413 0.97251 0.99496 1.00092 1.02929 1.04318 1.05759 1.07692 1.08784 1.13980 1.14163 1.16352 1.20655 1.23205 1.28783 1.31538 1.40825 1.50012 1.56106 1.64743 1.67343 5.07994 5.08673 5.11462 5.14652 5.17487 5.18715 7.30027 7.45005 22.34986 22.38639 22.39772 22.50005 22.55917 22.56377 22.61255 22.65940 22.66635 31.43753 41.44839 41.50971 41.51749 191.52903 191.70743 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 S S O O O N C C C C C C C C C H H H H H H H H H H H H H 0.313759 0.124447 -0.202121 -0.416678 -0.229637 -0.042271 -0.360214 -0.353641 -0.402912 -0.382403 -0.488366 0.293640 -0.785625 -0.539978 0.173913 0.229517 0.222889 0.199966 0.197464 0.249648 0.254007 0.224314 0.224307 0.253737 0.254486 0.305898 0.305040 0.376813 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 S S O O O N C C C C C C C C C 0.313759 0.124447 -0.202121 -0.039864 -0.229637 -0.042271 0.092193 0.043789 0.100743 0.066218 0.019857 0.293640 -0.174687 -0.539978 0.173913 0.00000 2.09414763e-02 -5.56580385e-01 -4.87328726e-01 1.73413135e+02 1.03258169e+01 1.60782601e+02 -1.85020760e+01 -4.40888333e+00 1.05595688e+02 -10.0828 -1.2672 -0.0030 -0.0029 -0.0029 6.0187 13.8169 18.6026 38.8759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7271 18.3121 38.8722 48.3503 56.1895 77.0132 115.9359 118.9872 123.9314 130.8830 171.7725 245.7974 262.4014 321.3130 352.4186 379.6721 397.3017 485.4453 491.2459 500.5190 510.4857 522.8543 585.1455 592.6175 635.9032 639.1884 719.0567 730.5514 750.0348 809.8413 846.3907 860.1692 890.0948 935.4570 978.0922 1003.7827 1044.8913 1045.8067 1080.8059 1082.1801 1100.4502 1110.2216 1117.7846 1147.5063 1222.1621 1225.0725 1227.0990 1257.9693 1262.9948 1287.8812 1291.0618 1297.9112 1310.8849 1347.6811 1356.2597 1373.3836 1378.4046 1422.1110 1437.1492 1444.7870 1464.4226 1468.7294 1483.0973 1636.1194 1669.4995 2957.9923 2987.0263 2990.8879 2998.9804 3003.7738 3018.9360 3031.5853 3050.0163 3050.1487 3065.7537 3090.7411 3122.6036 3512.6985 11.8007 8.4765 7.6679 2.0538 3.1034 10.0122 5.4560 2.5673 2.7937 2.0641 6.7615 6.9601 8.3063 3.0426 4.3362 6.0571 14.7602 4.2564 5.2123 1.8096 15.8749 5.0482 4.8321 4.2366 5.1391 1.3152 4.9841 1.1006 1.2482 1.9386 2.3845 4.5031 1.6360 1.9521 2.5644 4.5624 2.7738 3.8317 2.7485 4.7322 3.2769 1.6677 1.1692 1.7107 1.6907 1.3570 1.3158 1.4691 1.6500 1.8728 1.2826 1.3118 1.5490 1.5340 1.5809 1.6176 1.5826 1.0810 1.0848 1.1068 1.0678 1.0890 1.0993 11.3873 8.2640 1.0590 1.0611 1.0594 1.0596 1.1000 1.0580 1.0989 1.0836 1.0760 1.1036 1.1062 1.1067 1.0639 0.0013 0.0017 0.0068 0.0028 0.0058 0.0350 0.0432 0.0214 0.0253 0.0208 0.1175 0.2478 0.3370 0.1851 0.3173 0.5144 1.3727 0.5910 0.7411 0.2671 2.4374 0.8131 0.9748 0.8766 1.2244 0.3166 1.5183 0.3461 0.4137 0.7491 1.0064 1.9631 0.7637 1.0065 1.4454 2.7085 1.7843 2.4692 1.8917 3.2652 2.3380 1.2112 0.8607 1.3272 1.4879 1.1999 1.1673 1.3697 1.5508 1.8302 1.2596 1.3020 1.5683 1.6415 1.7133 1.7976 1.7716 1.2881 1.3201 1.3612 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