Gaussian 09 GINC-KIMIK2019 CBGUSER 000291366 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.29659999999984 0 1 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34SSON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5197.inp" -scrdir="/scratch/" chk=000291366.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291366 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 12 18 13 19 4 34 7 7 8 10 7 9 11 14 20 15 21 16 22 17 23 14 16 15 17 24 25 26 27 28 29 30 31 32 33 1.7564 1.8033 1.7562 1.8032 1.3877 1.0165 1.3057 1.4903 1.4027 1.4048 1.4833 1.406 1.4033 1.398 1.0907 1.3946 1.0928 1.3953 1.091 1.398 1.0911 1.3957 1.4013 1.4015 1.3954 1.0882 1.0909 1.0911 1.088 1.0956 1.096 1.1 1.096 1.1 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 3 7 7 8 7 7 9 4 4 5 5 5 14 6 6 15 5 5 16 6 6 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 34 7 8 10 10 9 11 11 5 6 6 14 20 20 15 21 21 16 22 22 17 23 23 14 16 16 15 17 17 12 24 24 13 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 106.1825 106.2493 102.3821 115.0143 119.4263 120.5553 120.0185 120.3632 120.0041 119.6319 115.2794 127.7341 116.9859 120.0845 119.9645 119.951 120.2554 119.7207 120.0211 120.0083 119.8759 120.114 120.3297 119.9537 119.7166 124.051 114.9469 120.9973 114.9228 124.121 120.9544 119.4347 119.1581 121.4072 119.4263 119.6825 120.8902 119.4557 119.6687 120.8749 119.4 119.1665 121.4335 112.3216 112.2919 107.0697 109.1789 107.9262 107.843 112.2902 107.0683 112.3196 107.8567 109.1749 107.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 19 19 13 13 13 34 3 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 16 28 29 30 15 17 31 32 33 7 5 6 4 6 4 6 14 20 14 20 16 22 16 22 4 5 4 5 15 21 15 21 17 23 17 23 12 24 12 24 13 25 13 25 12 26 12 26 13 27 13 27 8 24 8 24 10 26 10 26 9 25 9 25 11 27 11 27 -8.201 172.6001 65.3414 -58.1722 -176.3562 175.1968 -5.2751 -59.448 -177.6469 64.0575 -177.9142 -179.4352 0.2657 127.7026 -52.032 -52.2629 128.0026 179.704 -0.2478 -0.3303 179.7179 -179.6629 0.8133 0.3718 -179.152 -38.9046 140.7919 140.7522 -39.5513 -179.7833 0.8227 0.5586 -178.8354 -179.9479 -0.0099 -0.2885 179.6494 0.063 -179.8913 -179.9852 0.0605 -0.3941 179.9716 178.998 -0.6363 -0.1457 -179.837 179.377 -0.3143 -0.1413 179.93 179.9206 -0.0081 -178.9875 0.9658 0.1651 -179.8816 179.102 -1.2106 -0.1237 179.5638 179.5026 -0.8676 -0.0419 179.5879 -179.1917 0.7352 0.3093 -179.7638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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= 11628 NPrTT= 57733 LenC2= 9708 LenP2D= 30444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.77D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00378 0.00574 0.00933 0.01234 0.01419 0.01496 0.01727 0.01843 0.01901 0.01933 0.02010 0.02048 0.02075 0.02079 0.02088 0.02101 0.02108 0.02108 0.02116 0.02120 0.02129 0.02130 0.02203 0.02264 0.02466 0.03897 0.09695 0.09716 0.10388 0.10592 0.12883 0.15557 0.15942 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16012 0.16023 0.16036 0.16055 0.17075 0.20211 0.21830 0.22082 0.22418 0.23013 0.23099 0.23932 0.24328 0.24846 0.25001 0.25004 0.25047 0.25221 0.25480 0.25862 0.27134 0.28251 0.29979 0.33350 0.33682 0.33733 0.33866 0.34127 0.34152 0.34171 0.34354 0.34451 0.34688 0.34693 0.34702 0.34724 0.34810 0.35034 0.35185 0.40286 0.41539 0.41633 0.41714 0.42363 0.44907 0.45061 0.45277 0.45394 0.45758 0.46025 0.46142 0.46406 0.49148 0.53498 0.71811 RFO step: Lambda=-1.87872088D-07. 1 2 3 0.00148894 0.00000112 0.00000000 0.00000064 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.45978 3.54516 3.45825 3.54555 2.77256 1.87434 2.51521 2.82326 2.68313 2.69177 2.81993 2.69044 2.68524 2.66686 2.06929 2.65620 2.06417 2.65424 2.06728 2.66525 2.07006 2.67323 2.68578 2.68367 2.67415 2.06771 2.07085 2.07108 2.06789 2.08099 2.08087 2.08029 2.08084 2.08020 2.08092 1.79122 1.79119 1.77045 1.96642 2.11371 2.10949 2.05951 2.13593 2.08984 2.05742 1.98001 2.20896 2.09419 2.11608 2.08875 2.07823 2.11129 2.08664 2.08525 2.11307 2.07390 2.09622 2.12033 2.08520 2.07758 2.16958 2.03349 2.08011 2.03390 2.16908 2.08021 2.09691 2.07446 2.11178 2.10328 2.08734 2.09251 2.10070 2.09007 2.09241 2.09365 2.07669 2.11285 1.93413 1.93210 1.83772 1.93524 1.91073 1.91136 1.93146 1.83777 1.93447 1.91142 1.93537 1.91078 -0.02599 3.12020 1.08506 -1.06968 -3.13376 3.10423 -0.03879 -1.05699 -3.12084 1.09771 -3.09421 3.09848 -0.03567 2.61589 -0.53260 -0.49169 2.64301 -3.10811 0.01596 0.00041 3.12448 3.10950 -0.03261 0.00090 -3.14121 -0.71577 2.43370 2.42223 -0.71149 -3.13155 0.01218 0.01358 -3.12587 -3.13490 -0.00659 0.00326 3.13156 -0.00084 3.13293 -3.12502 0.00876 -0.01996 3.13252 3.11949 -0.01121 -0.00176 3.13514 3.14035 -0.00593 -0.01374 3.12755 3.14108 -0.00082 -3.13690 0.01268 -0.00002 -3.13363 3.13855 0.00165 0.00131 -3.13560 -3.13375 -0.00308 0.00919 3.13987 -3.13269 0.00921 0.00744 -3.13384 0.00009 0.00000 0.00011 0.00000 -0.00019 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00006 0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 0.00003 0.00006 0.00003 0.00006 0.00004 0.00003 0.00010 0.00000 -0.00003 -0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00015 0.00019 0.00005 -0.00003 -0.00003 0.00006 -0.00002 -0.00005 -0.00011 0.00007 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00006 0.00002 0.00003 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00045 -0.00038 0.00020 0.00022 0.00022 -0.00017 -0.00013 -0.00009 -0.00009 -0.00010 0.00004 -0.00018 0.00004 -0.00075 -0.00095 -0.00058 -0.00078 0.00015 0.00008 -0.00001 -0.00008 -0.00014 -0.00012 0.00002 0.00004 0.00077 0.00100 0.00057 0.00080 -0.00004 -0.00007 0.00016 0.00013 0.00003 0.00000 -0.00017 -0.00019 -0.00001 -0.00002 0.00006 0.00006 -0.00007 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00009 0.00004 0.00011 0.00006 0.00009 0.00010 0.00002 0.00002 -0.00007 -0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00005 0.00041 -0.00006 0.00055 -0.00007 -0.00063 -0.00006 -0.00010 -0.00006 0.00008 0.00000 0.00025 0.00007 0.00007 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00001 0.00005 -0.00003 0.00007 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00026 -0.00026 -0.00020 -0.00016 0.00015 -0.00011 -0.00006 0.00012 -0.00004 -0.00009 -0.00022 0.00009 0.00012 0.00002 0.00002 -0.00004 0.00003 0.00005 -0.00008 0.00006 -0.00002 -0.00004 0.00006 0.00010 -0.00017 -0.00013 0.00011 0.00002 0.00005 -0.00008 0.00002 0.00000 0.00006 -0.00006 0.00001 0.00006 -0.00007 -0.00004 0.00006 -0.00001 -0.00003 0.00000 0.00003 0.00003 0.00014 -0.00002 -0.00006 -0.00002 -0.00006 0.00011 0.00001 0.00007 -0.00005 -0.00007 -0.00007 0.00078 0.00048 -0.00051 -0.00055 -0.00053 0.00067 0.00104 0.00052 0.00052 0.00056 0.00046 -0.00075 0.00029 -0.00026 -0.00123 0.00016 -0.00081 0.00017 0.00002 -0.00024 -0.00039 -0.00008 -0.00011 0.00033 0.00030 -0.00068 0.00043 -0.00101 0.00009 -0.00010 -0.00034 0.00024 0.00000 0.00020 -0.00011 -0.00012 -0.00043 -0.00003 -0.00024 0.00012 -0.00009 -0.00013 -0.00014 0.00011 0.00010 -0.00015 -0.00011 -0.00012 -0.00007 -0.00010 -0.00015 0.00021 0.00016 -0.00010 0.00012 0.00021 0.00043 0.00016 0.00012 -0.00013 -0.00017 0.00025 0.00026 -0.00009 -0.00008 -0.00017 -0.00012 0.00021 0.00026 0.00050 -0.00003 0.00061 -0.00004 -0.00057 -0.00002 -0.00007 0.00004 0.00009 -0.00003 0.00019 0.00007 0.00010 -0.00007 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00004 0.00007 -0.00008 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00021 -0.00022 -0.00005 0.00003 0.00020 -0.00014 -0.00008 0.00019 -0.00005 -0.00014 -0.00033 0.00016 0.00016 0.00003 0.00002 -0.00005 0.00004 0.00005 -0.00009 0.00008 -0.00002 -0.00006 0.00009 0.00012 -0.00021 -0.00014 0.00012 0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00007 -0.00006 0.00003 0.00005 -0.00008 -0.00004 0.00006 -0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00008 0.00001 -0.00004 -0.00001 -0.00005 0.00007 0.00003 0.00004 -0.00004 -0.00004 -0.00005 0.00033 0.00010 -0.00031 -0.00033 -0.00032 0.00050 0.00091 0.00044 0.00043 0.00046 0.00050 -0.00093 0.00033 -0.00101 -0.00218 -0.00042 -0.00159 0.00032 0.00010 -0.00025 -0.00047 -0.00021 -0.00023 0.00035 0.00034 0.00009 0.00143 -0.00045 0.00089 -0.00013 -0.00040 0.00040 0.00013 0.00023 -0.00011 -0.00029 -0.00062 -0.00004 -0.00026 0.00018 -0.00003 -0.00021 -0.00019 0.00006 0.00008 -0.00017 -0.00012 -0.00015 -0.00010 -0.00001 -0.00010 0.00032 0.00022 -0.00001 0.00021 0.00023 0.00045 0.00009 0.00004 -0.00013 -0.00018 0.00028 0.00026 -0.00011 -0.00012 -0.00020 -0.00011 0.00021 0.00031 3.46028 3.54512 3.45886 3.54551 2.77198 1.87432 2.51513 2.82331 2.68322 2.69174 2.82012 2.69052 2.68534 2.66679 2.06929 2.65621 2.06411 2.65428 2.06728 2.66527 2.07002 2.67329 2.68570 2.68362 2.67412 2.06772 2.07087 2.07109 2.06790 2.08100 2.08088 2.08027 2.08086 2.08020 2.08093 1.79101 1.79098 1.77041 1.96645 2.11391 2.10935 2.05942 2.13611 2.08978 2.05728 1.97968 2.20912 2.09436 2.11611 2.08877 2.07817 2.11133 2.08669 2.08516 2.11315 2.07388 2.09616 2.12042 2.08532 2.07737 2.16944 2.03360 2.08013 2.03396 2.16901 2.08022 2.09690 2.07453 2.11173 2.10331 2.08739 2.09243 2.10065 2.09013 2.09240 2.09361 2.07667 2.11290 1.93414 1.93218 1.83773 1.93520 1.91072 1.91131 1.93153 1.83780 1.93451 1.91138 1.93533 1.91073 -0.02566 3.12029 1.08474 -1.07001 -3.13407 3.10473 -0.03788 -1.05656 -3.12041 1.09817 -3.09371 3.09756 -0.03534 2.61488 -0.53478 -0.49211 2.64142 -3.10779 0.01606 0.00016 3.12401 3.10929 -0.03283 0.00125 -3.14087 -0.71568 2.43513 2.42178 -0.71060 -3.13168 0.01178 0.01397 -3.12575 -3.13467 -0.00670 0.00297 3.13094 -0.00088 3.13268 -3.12484 0.00872 -0.02016 3.13233 3.11956 -0.01113 -0.00193 3.13503 3.14020 -0.00603 -0.01376 3.12744 3.14139 -0.00059 -3.13691 0.01289 0.00021 -3.13317 3.13864 0.00169 0.00118 -3.13577 -3.13347 -0.00281 0.00909 3.13975 -3.13289 0.00910 0.00766 -3.13354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000023 0.005927 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.830203e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 12 18 13 19 4 34 7 7 8 10 7 9 11 14 20 15 21 16 22 17 23 14 16 15 17 24 25 26 27 28 29 30 31 32 33 1.8308 1.876 1.83 1.8762 1.4672 0.9919 1.331 1.494 1.4199 1.4244 1.4922 1.4237 1.421 1.4112 1.095 1.4056 1.0923 1.4046 1.094 1.4104 1.0954 1.4146 1.4213 1.4201 1.4151 1.0942 1.0958 1.096 1.0943 1.1012 1.1011 1.1008 1.1011 1.1008 1.1012 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 4 3 7 7 8 7 7 9 4 4 5 5 5 14 6 6 15 5 5 16 6 6 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 34 7 8 10 10 9 11 11 5 6 6 14 20 20 15 21 21 16 22 22 17 23 23 14 16 16 15 17 17 12 24 24 13 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.6295 102.6279 101.4395 112.6677 121.1066 120.8648 118.001 122.3795 119.7388 117.8814 113.4464 126.5638 119.9884 121.2423 119.6764 119.0737 120.9682 119.5556 119.476 121.0699 118.8258 120.1043 121.4861 119.473 119.0366 124.3078 116.5102 119.1815 116.5337 124.279 119.1873 120.1442 118.8579 120.9963 120.5089 119.5959 119.8922 120.361 119.752 119.8864 119.9571 118.9856 121.0573 110.8174 110.7014 105.2936 110.8809 109.4768 109.5127 110.6644 105.2965 110.8369 109.5165 110.8888 109.4796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 12 19 19 13 13 13 34 3 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 14 16 28 29 30 15 17 31 32 33 7 5 6 4 6 4 6 14 20 14 20 16 22 16 22 4 5 4 5 15 21 15 21 17 23 17 23 12 24 12 24 13 25 13 25 12 26 12 26 13 27 13 27 8 24 8 24 10 26 10 26 9 25 9 25 11 27 11 -1.4892 178.7741 62.1691 -61.2884 -179.5511 177.8591 -2.2226 -60.5613 -178.8112 62.894 -177.285 177.5299 -2.0439 149.8795 -30.5158 -28.1715 151.4332 -178.0818 0.9145 0.0235 179.0197 178.1613 -1.8681 0.0513 -179.9782 -41.0106 139.4409 138.7833 -40.7652 -179.4245 0.6981 0.7779 -179.0994 -179.6164 -0.3777 0.1866 179.4254 -0.0484 179.5039 -179.0506 0.5017 -1.1436 179.4803 178.7338 -0.6423 -0.1011 179.6305 179.9287 -0.3396 -0.7875 179.1952 179.9704 -0.0468 -179.7311 0.7263 -0.0009 -179.5435 179.8258 0.0945 0.0749 -179.6564 -179.5505 -0.1763 0.5268 179.901 -179.4898 0.5278 0.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.29659999999984 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34SSON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.333170 0.000000 8.057947 6.563960 0.000000 6.688679 6.891311 1.387672 0.000000 4.539770 6.849388 3.630623 2.363833 0.000000 6.835797 4.544211 2.801540 2.505117 2.535157 0.000000 6.029744 6.027059 2.272202 1.305734 1.490254 1.483270 0.000000 4.067423 6.827007 4.649190 3.484569 1.402708 3.064203 2.498495 0.000000 8.059988 3.983870 2.806878 3.089806 3.737665 1.406012 2.507052 4.091872 0.000000 3.984991 7.946634 4.283298 2.955975 1.404808 3.668707 2.514538 2.431606 4.942643 0.000000 6.666332 4.067356 4.050171 3.659469 2.989704 1.403289 2.500205 3.331678 2.428401 3.914398 0.000000 1.756353 8.851000 6.337211 4.983308 2.786987 5.116581 4.277176 2.412443 6.336517 2.415275 5.077438 0.000000 8.836194 1.756183 4.987927 5.179853 5.123702 2.791611 4.274873 5.216895 2.414453 6.227484 2.411794 7.272043 0.000000 2.788872 7.898353 5.930785 4.671459 2.426485 4.395276 3.785373 1.397964 5.467759 2.806286 4.423523 1.395677 6.371005 0.000000 8.980596 2.668816 4.051602 4.454664 4.888905 2.428542 3.787272 5.066132 1.394623 6.092356 2.802587 7.315547 1.401462 6.367003 0.000000 2.669197 8.882620 5.645598 4.288615 2.425077 4.833951 3.793270 2.804400 6.128599 1.395307 4.875368 1.401312 7.220266 2.434343 7.208753 0.000000 7.756510 2.789385 4.996900 4.870301 4.347093 2.429979 3.785981 4.479019 2.804444 5.294211 1.397966 6.259372 1.395417 5.500195 2.433734 6.180422 0.000000 1.803315 10.551038 8.931569 7.608906 5.403976 7.467147 6.841926 4.492087 8.535234 5.257315 7.299551 2.846426 9.188595 3.101012 9.337253 4.135253 8.226288 0.000000 10.374673 1.803224 7.700899 7.843245 7.421818 5.409977 6.843457 7.368579 5.259284 8.343024 4.492455 9.061796 2.847463 8.238114 4.138537 9.118804 3.100264 10.617978 0.000000 4.947105 6.187747 4.673249 3.732752 2.164563 2.861163 2.702786 1.090651 3.588235 3.419756 3.226969 3.402368 4.665087 2.160152 4.434747 3.895047 4.153414 5.064755 6.879062 0.000000 8.434706 4.827739 2.326996 2.870055 4.038123 2.166708 2.717810 4.444589 1.092812 5.220533 3.417816 6.694959 3.407551 5.837796 2.159686 6.446381 3.897156 8.901762 6.242460 3.936672 0.000000 4.828293 8.229337 3.999343 2.802475 2.165833 3.926842 2.726865 3.419158 5.149899 1.091049 4.236114 3.407197 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AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34SSON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.791065 0.000000 8.236769 6.642470 0.000000 6.787187 7.052607 1.467173 0.000000 4.686206 7.046031 3.691048 2.363473 0.000000 7.076949 4.686526 2.790071 2.522839 2.586017 0.000000 6.179349 6.178768 2.330084 1.330990 1.494005 1.492244 0.000000 4.174102 6.868204 4.832963 3.624750 1.419852 3.046690 2.537688 0.000000 8.298787 4.101504 2.828831 3.152205 3.806930 1.423721 2.555243 4.173163 0.000000 4.100863 8.359315 4.253811 2.817826 1.424423 3.842637 2.538606 2.438033 5.063226 0.000000 7.000949 4.171136 4.026528 3.686417 3.073200 1.420967 2.519842 3.179049 2.436856 4.269329 0.000000 1.830838 9.190837 6.452686 5.021336 2.858062 5.269219 4.351674 2.449036 6.494457 2.451685 5.302166 0.000000 9.205161 1.830026 4.998914 5.265128 5.245814 2.859267 4.351192 5.191662 2.453424 6.552553 2.446421 7.530221 0.000000 2.876221 8.022725 6.102117 4.782933 2.467004 4.440339 3.837324 1.411241 5.577334 2.821015 4.398582 1.414610 6.432166 0.000000 9.265414 2.772681 4.063156 4.523957 4.973092 2.462148 3.841619 5.106141 1.405603 6.284368 2.812005 7.507869 1.420137 6.458002 0.000000 2.773960 9.329487 5.646232 4.195752 2.463094 5.015298 3.831137 2.816351 6.267043 1.404565 5.237504 1.421254 7.570915 2.445742 7.421584 0.000000 8.133626 2.875523 4.974624 4.916601 4.446253 2.470186 3.826166 4.345811 2.823947 5.670859 1.410392 6.514489 1.415102 5.485772 2.445274 6.582883 0.000000 1.876015 10.631039 9.137272 7.751721 5.481532 7.523823 6.919196 4.511331 8.635071 5.339429 7.297099 2.893676 9.227486 3.109891 9.407543 4.229899 8.209496 0.000000 10.744729 1.876223 7.726697 7.929799 7.519168 5.482836 6.909664 7.211899 5.340316 8.737185 4.509914 9.301132 2.893177 8.173512 4.228333 9.545355 3.108946 10.490717 0.000000 5.041741 6.009125 4.942262 3.968874 2.180502 2.734760 2.753487 1.095021 3.644444 3.435182 2.785918 3.434517 4.422489 2.166227 4.379711 3.911239 3.713973 5.048516 6.424622 0.000000 8.629169 4.934427 2.405969 2.957040 4.102886 2.180444 2.779041 4.611217 1.092312 5.245083 3.430493 6.823341 3.438720 5.997023 2.163293 6.492462 3.916134 9.050622 6.327320 4.182147 0.000000 4.943343 8.731556 3.863190 2.531843 2.174474 4.135076 2.737800 3.427761 5.268456 1.093955 4.695497 3.443605 6.912132 3.914964 6.547402 2.170464 6.099659 6.333815 9.179592 4.338434 5.335971 0.000000 6.247883 5.040100 4.521155 3.906844 2.798487 2.179636 2.721743 2.867323 3.433333 3.781689 1.095427 4.633102 3.432869 3.870568 3.907392 4.585604 2.165395 6.623664 5.048762 2.763196 4.342269 4.277952 0.000000 3.064376 8.133771 6.981392 5.728415 3.446487 5.072987 4.699760 2.163188 6.103355 3.914960 4.889361 2.189198 6.690818 1.094184 6.821903 3.446987 5.776557 2.602839 8.191347 2.471460 6.576047 5.008867 4.407601 0.000000 10.219059 2.867363 4.568176 5.232971 5.910468 3.450204 4.720631 6.045152 2.167504 7.212170 3.907838 8.462464 2.183770 7.393429 1.095848 8.371625 3.439864 10.318693 4.610438 5.281001 2.484326 7.430577 5.003235 7.720486 0.000000 2.868328 10.333419 6.279994 4.857816 3.452124 5.964995 4.705676 3.912300 7.213429 2.168353 6.198234 2.184814 8.565700 3.440286 8.403040 1.095969 7.555459 4.611759 10.514166 5.007206 7.384904 2.497149 5.500583 4.358445 9.347659 0.000000 8.312051 3.064743 5.948986 5.814445 5.091830 3.449892 4.683377 4.859118 3.917957 6.222457 2.163898 6.824878 2.190368 5.815508 3.446867 6.993114 1.094281 8.287379 2.602925 4.267161 5.010126 6.698294 2.472355 6.001485 4.358514 7.935822 0.000000 2.490082 9.978578 9.089713 7.763387 5.414968 7.216136 6.795674 4.340548 8.349751 5.440845 6.796841 3.106558 8.666015 3.023990 8.997471 4.468882 7.590497 1.101215 9.690507 4.754927 8.885603 6.468010 6.082062 2.367446 9.937270 4.973307 7.550792 0.000000 2.488463 10.430536 8.946480 7.592836 5.403609 7.353523 6.772916 4.339939 8.337865 5.421589 7.264061 3.096759 9.040575 3.027942 9.110901 4.449253 8.154914 1.101148 10.446205 4.755342 8.675808 6.444662 6.734607 2.385448 9.950997 4.951059 8.333072 1.813727 0.000000 2.412620 11.669042 10.182713 8.778302 6.531900 8.617456 7.986258 5.605381 9.735669 6.281224 8.367452 3.834202 10.297803 4.199242 10.502527 5.073918 9.260870 1.100840 11.461667 6.146721 10.143296 7.226737 7.660636 3.691914 11.412028 5.280159 9.289876 1.798032 1.798376 0.000000 10.653771 2.488143 7.501137 7.720382 7.380818 5.393802 6.754403 7.223190 5.408850 8.494264 4.331554 9.201257 3.089255 8.190458 4.437507 9.328772 3.020415 10.555067 1.101136 6.566850 6.422445 8.851687 4.752748 8.314912 4.938839 10.236851 2.384544 9.748358 10.607091 11.522510 0.000000 11.774000 2.412820 8.696755 8.972167 8.609183 6.532882 7.977794 8.273696 6.281704 9.836287 5.603802 10.362625 3.833503 9.212366 5.072195 10.637207 4.198259 11.443891 1.100796 7.453915 7.218584 10.275435 6.146987 9.176503 5.278636 11.608380 3.691940 10.616252 11.387055 12.393218 1.798372 0.000000 10.052727 2.490508 7.917866 7.925165 7.197159 5.427743 6.789491 6.704601 5.455369 8.418956 4.347006 8.708084 3.113125 7.537209 4.477255 9.095970 3.029500 9.662067 1.101177 5.890386 6.479753 8.976113 4.758894 7.441598 4.982595 10.083227 2.368265 8.824088 9.621057 10.601757 1.813772 1.797996 0.000000 8.615419 7.572902 0.991859 1.927076 4.288844 3.758471 3.094739 5.524246 3.784165 4.586627 4.976059 6.893525 5.966740 6.704685 4.993645 5.946835 5.949839 9.651473 8.677118 5.745876 3.228402 4.002070 5.389971 7.636399 5.407287 6.441403 6.905862 9.688627 9.465569 10.664357 8.418643 9.634445 8.894753 0.000000 0.5052857 0.1294699 0.1073141 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= 223 223 223 223 223 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 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= 11628 NPrTT= 57733 LenC2= 9634 LenP2D= 30121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1505.15842772685 -1505.23937388812 -0.080946161273 -1505.45173884539 -0.212364957264 -1505.43165074598 0.020088099406 -1505.50881888269 -0.077168136705 -1505.51423108932 -0.005412206636 -1505.51461024876 -0.000379159443 -1505.51464617434 -0.000035925573 -1505.51464959811 -0.000003423774 -1505.51463746256 0.000012135553 -1505.51463754036 -0.000000077800 -1505.51463773725 -0.000000196887 -1505.51463806896 -0.000000331712 -1505.51463809576 -0.000000026805 -1505.51463809654 -0.000000000775 -1505.51463809680 -0.000000000263 -1505.51463809682 -0.000000000018 -1505.51463809682 0.000000000002 -1505.51463810 18 1.500922344454e+03 -6.585768424678e+03 2.058410943138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.42662619e-02 8.35372655e-01 6.84671910e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031371635 -0.003326364 0.026596833 -0.033971040 0.002256742 -0.022087164 -0.028795567 -0.042649733 -0.007737770 0.041845912 0.001170693 0.002557691 -0.012077970 -0.010978014 -0.000610447 0.010609905 -0.013115303 -0.004157114 -0.000620628 0.020558069 0.003919130 -0.002997285 0.004600709 -0.002442517 -0.006930383 -0.005087375 -0.008358146 0.002522225 -0.005602203 0.003619421 0.004089519 0.004312049 0.005066507 -0.002429191 0.000161601 -0.002429276 0.001800185 0.000395634 0.002260926 -0.005448152 0.005075581 -0.008002532 0.002583274 -0.008518421 -0.008380444 -0.002025067 -0.009635330 0.005919486 0.007290132 0.002686504 0.007971458 0.001629826 0.016883484 -0.016131427 0.001706493 0.014122309 0.018680732 -0.002266578 0.000925338 -0.001674516 -0.000487675 0.000924750 0.000235222 -0.001441812 -0.001818304 0.000639891 0.002247869 0.000426293 0.001276548 0.001650881 0.003469653 -0.002153520 -0.003052145 0.000586049 -0.001368844 0.002938465 0.000188965 0.001711837 -0.000997945 0.003195583 0.002943791 -0.003484163 0.003624673 0.000495729 -0.000448051 -0.002358860 -0.004182835 0.000927159 -0.000815032 0.001796522 0.000664314 -0.002923381 0.003752234 -0.001194331 -0.000526220 -0.001736126 0.003717392 0.003237066 -0.000563014 -0.008927201 0.018552797 0.002571736 0.042649733 0.010563198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.53459310376 -1505.53461603837 -0.000022934606 -1505.53461531494 0.000000723425 -1505.53461622678 -0.000000911834 -1505.53461627660 -0.000000049819 -1505.53461628914 -0.000000012543 -1505.53461628998 -0.000000000837 -1505.53461628998 -0.000000000007 -1505.53461628994 0.000000000041 -1505.53461629 9 1.499812226114e+03 -6.530774162506e+03 2.031536128230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095302 -88.094274 -18.796575 -14.042593 -9.946479 -9.944918 -9.943445 -9.930096 -9.929349 -9.919953 -9.919498 -9.913548 -9.913236 -9.912551 -9.911451 -9.910868 -9.910696 -9.909265 -9.907594 -7.696401 -7.695366 -5.719855 -5.718826 -5.714453 -5.713427 -5.705553 -5.704505 -0.974754 -0.812086 -0.788281 -0.779349 -0.732633 -0.729962 -0.688008 -0.681052 -0.675419 -0.672239 -0.613803 -0.599331 -0.555341 -0.553938 -0.552940 -0.528781 -0.506153 -0.481444 -0.450627 -0.426780 -0.421478 -0.411861 -0.407953 -0.404464 -0.397210 -0.393542 -0.392781 -0.384309 -0.380855 -0.378609 -0.364531 -0.358945 -0.350001 -0.336758 -0.335502 -0.327942 -0.318814 -0.310238 -0.306082 -0.287226 -0.285002 -0.269373 -0.258528 -0.234701 -0.229617 -0.223434 -0.217330 -0.188636 -0.178714 -0.076570 -0.048359 -0.041108 -0.035777 -0.001914 -0.001005 0.011075 0.024305 0.026352 0.030543 0.076947 0.088704 0.091243 0.092143 0.109896 0.110478 0.116325 0.143488 0.143997 0.148393 0.149198 0.154327 0.155101 0.157411 0.161022 0.180068 0.182421 0.187202 0.200100 0.206136 0.215536 0.221232 0.228302 0.238655 0.239235 0.246735 0.248588 0.264795 0.269211 0.276470 0.290376 0.291864 0.304179 0.305379 0.314716 0.323095 0.328872 0.336623 0.340814 0.347479 0.366463 0.368946 0.372569 0.376973 0.379264 0.388179 0.392766 0.394410 0.399398 0.404710 0.406620 0.412856 0.422411 0.424713 0.427759 0.442556 0.448003 0.451823 0.464189 0.473957 0.478640 0.488575 0.495027 0.509658 0.518928 0.531079 0.545398 0.566360 0.571683 0.599000 0.601153 0.602433 0.609815 0.614847 0.615710 0.629124 0.642834 0.665881 0.679022 0.688406 0.698953 0.706598 0.714797 0.725449 0.750075 0.767847 0.794054 0.819594 0.849475 0.857554 0.862862 0.886909 0.890544 0.901383 0.915286 0.941225 0.961052 0.970152 0.999763 1.012025 1.016948 1.032289 1.047736 1.054440 1.056890 1.061031 1.074281 1.080841 1.090215 1.104293 1.133756 1.144598 1.173490 1.195506 1.207679 1.299116 1.302302 1.348132 1.377815 1.424940 1.464238 1.480593 1.606871 5.119495 5.120428 5.137712 5.140077 5.230896 5.232644 7.430979 7.442149 22.272888 22.411098 22.525003 22.531171 22.549642 22.565833 22.574713 22.588289 22.619713 22.654482 22.693992 22.718275 22.727844 22.781769 22.784044 31.495933 41.446764 191.683986 191.696677 121.096146 121.096149 29.118338 22.047632 15.953104 15.955796 15.955816 15.956531 15.956539 15.954184 15.954199 15.954425 15.954178 15.954648 15.953935 15.954711 15.954823 15.954443 15.954401 18.392660 18.392672 17.452338 17.452349 17.460935 17.460930 17.473218 17.473240 2.492535 1.828967 1.545987 1.770803 1.813904 1.836822 1.600062 1.617562 1.701096 1.649188 1.685217 1.801339 1.737342 1.484785 1.697789 1.665653 1.411666 1.322409 1.525991 1.483837 1.354224 1.459780 1.437629 1.317250 1.228813 0.984908 0.983117 1.634605 1.237236 1.219614 1.435853 1.466615 1.390983 1.605979 1.033789 1.281440 1.709501 1.429051 1.443955 1.847861 1.825210 1.495707 1.307862 1.234660 1.166792 2.043047 1.859406 1.718177 1.841757 1.777396 1.379345 1.519019 1.444728 1.897884 1.898608 1.832721 2.309213 2.262803 2.445352 1.908814 1.544139 1.331665 1.363224 1.259896 1.640932 1.310870 1.124703 1.137458 1.216160 1.252685 1.031458 1.008060 1.386497 1.322601 1.441062 1.553570 1.479285 1.182671 0.925330 1.284154 1.532141 0.993371 1.253143 1.247650 1.353911 1.377742 1.637158 1.559950 2.000397 1.425155 1.484664 1.340289 1.298909 1.427059 1.431248 1.708732 1.885428 1.436836 1.805423 1.839215 1.638453 1.733697 1.915459 1.690541 1.611500 1.519614 1.972092 1.604783 1.734423 1.685017 1.943429 1.981192 1.965676 2.006839 1.690807 2.407583 1.786410 2.143173 1.922207 2.142688 1.838635 2.620197 2.450002 2.302173 2.241352 2.181917 2.285853 1.801113 2.736850 2.302107 2.736706 2.631907 2.556353 2.865062 2.922835 3.270065 2.870483 2.342891 2.196794 2.108409 2.286256 2.378028 2.265918 2.137122 2.444211 2.575678 2.610865 2.666617 2.854308 2.943650 2.731752 2.759295 2.702865 2.625145 2.901670 3.038556 3.002745 3.021014 3.038176 2.966018 3.049378 3.051796 2.556934 2.958438 2.563954 2.725061 2.782563 2.831034 2.786436 2.775971 2.872578 2.884472 2.612219 2.662802 2.703392 2.719410 2.961281 2.914823 3.814505 3.008258 3.003963 4.610734 13.840918 13.840965 13.880560 13.879772 13.879586 13.880166 29.765714 29.771874 57.410741 57.405446 57.398931 57.392727 57.410015 57.408522 57.407322 57.408281 57.402543 57.397259 57.387319 57.397951 57.398474 57.380602 57.383153 80.064662 105.852648 495.239348 495.253272 1.499812226114D+03 PT2936.800S 2018-04-11T07:45:10.000+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 29 30 31 32 33 34 S S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.263246 0.267142 -0.414755 -0.047397 0.370015 0.348041 -0.105243 -0.409058 -0.350742 -0.399856 -0.405052 -0.252282 -0.254342 -0.156500 -0.257399 -0.235678 -0.160109 -0.899253 -0.899539 0.255172 0.267007 0.260266 0.257641 0.241828 0.247423 0.247001 0.242111 0.262505 0.269319 0.267421 0.268912 0.268152 0.264437 0.379564 0.00000 -9.94492 -9.94345 -9.93010 -9.92935 -9.91995 -9.91950 -9.91355 -9.91324 -9.91255 -9.91145 -9.91087 -9.91070 -9.90926 -9.90759 -7.69640 -7.69537 -5.71985 -5.71883 -5.71445 -5.71343 -5.70555 -5.70450 -0.97475 -0.81209 -0.78828 -0.77935 -0.73263 -0.72996 -0.68801 -0.68105 -0.67542 -0.67224 -0.61380 -0.59933 -0.55534 -0.55394 -0.55294 -0.52878 -0.50615 -0.48144 -0.45063 -0.42678 -0.42148 -0.41186 -0.40795 -0.40446 -0.39721 -0.39354 -0.39278 -0.38431 -0.38086 -0.37861 -0.36453 -0.35894 -0.35000 -0.33676 -0.33550 -0.32794 -0.31881 -0.31024 -0.30608 -0.28723 -0.28500 -0.26937 -0.25853 -0.23470 -0.22962 -0.22343 -0.21733 -0.18864 -0.17871 -0.07657 -0.04836 -0.04111 -0.03578 -0.00191 -0.00100 0.01107 0.02431 0.02635 0.03054 0.07695 0.08870 0.09124 0.09214 0.10990 0.11048 0.11632 0.14349 0.14400 0.14839 0.14920 0.15433 0.15510 0.15741 0.16102 0.18007 0.18242 0.18720 0.20010 0.20614 0.21554 0.22123 0.22830 0.23866 0.23924 0.24674 0.24859 0.26479 0.26921 0.27647 0.29038 0.29186 0.30418 0.30538 0.31472 0.32309 0.32887 0.33662 0.34081 0.34748 0.36646 0.36895 0.37257 0.37697 0.37926 0.38818 0.39277 0.39441 0.39940 0.40471 0.40662 0.41286 0.42241 0.42471 0.42776 0.44256 0.44800 0.45182 0.46419 0.47396 0.47864 0.48857 0.49503 0.50966 0.51893 0.53108 0.54540 0.56636 0.57168 0.59900 0.60115 0.60243 0.60981 0.61485 0.61571 0.62912 0.64283 0.66588 0.67902 0.68841 0.69895 0.70660 0.71480 0.72545 0.75008 0.76785 0.79405 0.81959 0.84947 0.85755 0.86286 0.88691 0.89054 0.90138 0.91529 0.94123 0.96105 0.97015 0.99976 1.01202 1.01695 1.03229 1.04774 1.05444 1.05689 1.06103 1.07428 1.08084 1.09021 1.10429 1.13376 1.14460 1.17349 1.19551 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97791 1.00778 1.08059 0.85449 1.79495 1.79270 1.80758 0.21161 0.21163 0.20981 0.65325 0.62870 0.81250 0.51152 0.41591 0.85134 0.74105 1.22734 0.97792 1.00777 1.08082 0.85422 1.79672 1.79786 1.80064 0.21136 0.21097 0.21071 0.67559 0.69274 0.72626 0.55836 0.55903 0.65911 1.13253 0.85924 0.96425 0.93861 1.03133 1.01143 1.33266 0.35262 0.25548 0.54889 1.16025 0.82973 0.92724 0.83471 0.87142 0.98101 0.89419 0.13448 0.16893 0.30017 1.17434 0.81390 0.75052 0.46007 0.88829 0.89966 0.81745 -0.10133 -0.15703 0.11640 1.17432 0.81393 0.74948 0.44124 0.88569 0.86534 0.86123 -0.08401 0.00684 -0.05152 1.17438 0.81381 0.76608 0.40920 0.92015 0.86787 0.78317 0.02462 0.00549 0.25740 1.17438 0.81392 0.75058 0.57956 0.92356 0.89725 0.78906 0.14477 0.10441 0.22600 1.17440 0.81398 0.75624 0.55203 0.88065 0.87578 0.84796 0.05609 0.16835 0.21506 1.17440 0.81399 0.75386 0.55918 0.89909 0.92304 0.78491 0.05569 0.20008 0.21753 1.17439 0.81392 0.75136 0.57887 0.91000 0.84739 0.84924 0.15958 0.12918 0.19265 1.17446 0.81398 0.74379 0.67316 0.84683 0.89981 0.81635 -0.00474 0.05656 0.20640 1.17446 0.81397 0.74415 0.67523 0.84276 0.84935 0.87034 0.02061 0.11316 0.11996 1.17434 0.81406 0.74758 0.53522 0.89512 0.91859 0.81264 -0.12824 0.18437 0.21146 1.17436 0.81408 0.74991 0.54032 0.91229 0.85129 0.85688 0.15094 0.04198 0.14764 1.17437 0.81408 0.75037 0.53782 0.92648 0.88464 0.80770 0.12499 -0.00966 0.21412 1.17434 0.81407 0.74727 0.53528 0.88407 0.88044 0.86271 -0.09347 0.19738 0.16406 1.17426 0.81437 0.72404 0.81737 0.95379 0.81754 0.92648 0.24820 0.16302 0.22533 1.17426 0.81437 0.72406 0.81751 0.95359 0.87724 0.86703 0.24719 0.20522 0.18388 0.51463 0.22706 0.51342 0.22329 0.51254 0.22396 0.51480 0.22483 0.51707 0.24500 0.51421 0.24444 0.51420 0.24484 0.51691 0.24457 0.50715 0.22848 0.50680 0.22597 0.50550 0.23188 0.50670 0.22546 0.50547 0.23155 0.50722 0.22856 0.48532 0.14527 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 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.209345 0.211529 -0.427040 -0.102124 0.337729 0.337464 -0.022172 -0.403498 -0.340541 -0.381765 -0.406575 -0.226580 -0.223983 -0.165141 -0.239698 -0.224921 -0.166158 -0.864411 -0.864346 0.258312 0.263289 0.263500 0.260369 0.237930 0.241347 0.240961 0.238519 0.264368 0.267226 0.262617 0.267831 0.262980 0.264224 0.369413 0.00000 -4.13596861e-02 1.10110614e+00 2.17438080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1051 2.7987 0.5527 2.8547 -127.3719 -104.4060 -125.7900 2.6265 -5.7055 2.8989 -8.1826 14.7833 -6.6007 2.6265 -5.7055 2.8989 -10.6478 -101.7119 30.1227 -1.5238 49.9458 19.5854 -21.7894 -27.6689 15.0408 -51.5025 -10174.5199 -1932.1819 -456.4067 178.2191 -245.6920 182.1174 -48.4200 -75.9573 -91.8318 -1703.6752 -1743.2598 -473.4488 10.8691 -85.0255 36.9482 0 -1505.5346163 6.35E-9 3.68E-5 -6.0835555,10.9910129,-4.9074574,1.9527456,-4.2418854,2.1552671 C01 [X(C15H15N1O1S2)] -0.0413597 1.1011061 0.2174381 @ 0.000095227 0.000039525 0.000009608 -0.000112657 0.000053021 -0.000006590 0.000156837 0.000086921 0.000019065 -0.000129104 -0.000059960 0.000004015 -0.000024257 -0.000032242 0.000053581 0.000008969 -0.000018026 -0.000018269 -0.000001132 -0.000018949 -0.000075533 0.000039712 0.000026171 0.000001269 -0.000017717 -0.000022324 0.000017286 -0.000007341 0.000006454 -0.000017824 0.000002823 -0.000000865 0.000000029 -0.000098773 -0.000069724 0.000013851 0.000135564 -0.000076240 -0.000015451 -0.000017343 0.000015751 -0.000010754 -0.000010109 0.000018024 0.000008569 0.000017488 0.000016784 -0.000002405 -0.000030075 0.000021870 0.000012192 -0.000014061 -0.000000030 -0.000001754 0.000010177 -0.000012150 0.000000150 0.000008078 0.000000462 -0.000005016 -0.000004881 0.000012238 0.000003382 0.000001854 -0.000000933 -0.000000646 -0.000017932 0.000003401 0.000009331 0.000006031 -0.000000747 -0.000005720 -0.000001002 0.000002459 -0.000000978 -0.000000385 0.000002490 0.000000075 0.000002015 -0.000002043 0.000005283 -0.000000914 -0.000001717 0.000000873 0.000001166 0.000005996 -0.000000370 -0.000002467 -0.000001671 0.000000019 0.000002775 0.000000083 0.000000875 0.000000632 -0.000000969 -0.000000860 -0.000005843 0.000003071 -0.000001458 0.000006646 0.000003867 0.000004175 274.29659999999984 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34SSON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000291366 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.29659999999984 0 1 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34SSON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5858.inp" -scrdir="/scratch/" chk=000291366-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 000291366 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000055 0.076578 0.025131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.273650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.8911777292 236 540 236 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.29659999999984 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34SSON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.791065 0.000000 8.236769 6.642470 0.000000 6.787187 7.052607 1.467173 0.000000 4.686206 7.046031 3.691049 2.363473 0.000000 7.076949 4.686526 2.790071 2.522838 2.586017 0.000000 6.179350 6.178767 2.330084 1.330990 1.494006 1.492244 0.000000 4.174102 6.868204 4.832963 3.624750 1.419852 3.046689 2.537688 0.000000 8.298788 4.101504 2.828831 3.152205 3.806931 1.423722 2.555243 4.173163 0.000000 4.100863 8.359314 4.253811 2.817826 1.424423 3.842636 2.538606 2.438033 5.063226 0.000000 7.000949 4.171136 4.026528 3.686417 3.073200 1.420967 2.519842 3.179049 2.436857 4.269329 0.000000 1.830838 9.190837 6.452686 5.021336 2.858062 5.269218 4.351674 2.449036 6.494457 2.451684 5.302165 0.000000 9.205161 1.830026 4.998915 5.265128 5.245815 2.859268 4.351192 5.191662 2.453424 6.552552 2.446421 7.530221 0.000000 2.876220 8.022725 6.102118 4.782933 2.467004 4.440339 3.837324 1.411241 5.577335 2.821014 4.398582 1.414610 6.432166 0.000000 9.265415 2.772680 4.063157 4.523957 4.973093 2.462149 3.841619 5.106141 1.405603 6.284368 2.812006 7.507869 1.420137 6.458003 0.000000 2.773960 9.329487 5.646232 4.195752 2.463094 5.015298 3.831137 2.816351 6.267043 1.404565 5.237504 1.421254 7.570915 2.445742 7.421585 0.000000 8.133626 2.875523 4.974624 4.916601 4.446253 2.470187 3.826166 4.345811 2.823948 5.670858 1.410392 6.514488 1.415102 5.485772 2.445274 6.582883 0.000000 1.876015 10.631038 9.137272 7.751721 5.481532 7.523823 6.919196 4.511331 8.635072 5.339429 7.297099 2.893676 9.227486 3.109891 9.407543 4.229899 8.209495 0.000000 10.744729 1.876224 7.726697 7.929799 7.519168 5.482836 6.909665 7.211899 5.340317 8.737184 4.509915 9.301132 2.893177 8.173513 4.228333 9.545356 3.108947 10.490717 0.000000 5.041740 6.009125 4.942263 3.968875 2.180501 2.734760 2.753487 1.095021 3.644445 3.435181 2.785918 3.434517 4.422489 2.166227 4.379712 3.911239 3.713973 5.048516 6.424622 0.000000 8.629168 4.934426 2.405969 2.957040 4.102886 2.180443 2.779040 4.611216 1.092311 5.245082 3.430492 6.823340 3.438720 5.997023 2.163293 6.492461 3.916134 9.050621 6.327320 4.182146 0.000000 4.943343 8.731556 3.863190 2.531842 2.174474 4.135076 2.737800 3.427761 5.268456 1.093955 4.695497 3.443604 6.912133 3.914964 6.547402 2.170464 6.099659 6.333815 9.179592 4.338434 5.335971 0.000000 6.247882 5.040100 4.521155 3.906844 2.798487 2.179636 2.721743 2.867324 3.433334 3.781689 1.095427 4.633102 3.432869 3.870568 3.907393 4.585604 2.165395 6.623664 5.048762 2.763196 4.342268 4.277952 0.000000 3.064375 8.133771 6.981392 5.728415 3.446487 5.072987 4.699760 2.163188 6.103356 3.914960 4.889361 2.189198 6.690818 1.094185 6.821904 3.446987 5.776556 2.602839 8.191347 2.471460 6.576047 5.008867 4.407601 0.000000 10.219059 2.867363 4.568176 5.232971 5.910468 3.450204 4.720631 6.045152 2.167504 7.212170 3.907839 8.462464 2.183771 7.393430 1.095848 8.371625 3.439864 10.318693 4.610439 5.281002 2.484326 7.430577 5.003236 7.720486 0.000000 2.868328 10.333419 6.279994 4.857816 3.452124 5.964995 4.705676 3.912300 7.213429 2.168354 6.198235 2.184814 8.565700 3.440286 8.403041 1.095970 7.555459 4.611759 10.514167 5.007206 7.384903 2.497149 5.500583 4.358445 9.347659 0.000000 8.312051 3.064742 5.948986 5.814446 5.091830 3.449892 4.683377 4.859118 3.917957 6.222457 2.163898 6.824878 2.190367 5.815508 3.446867 6.993114 1.094280 8.287379 2.602925 4.267161 5.010125 6.698294 2.472355 6.001485 4.358513 7.935823 0.000000 2.490081 9.978578 9.089713 7.763387 5.414967 7.216135 6.795675 4.340548 8.349751 5.440845 6.796841 3.106559 8.666015 3.023989 8.997471 4.468882 7.590497 1.101214 9.690507 4.754926 8.885602 6.468010 6.082062 2.367446 9.937270 4.973307 7.550792 0.000000 2.488462 10.430536 8.946480 7.592835 5.403608 7.353522 6.772916 4.339939 8.337865 5.421589 7.264060 3.096760 9.040575 3.027941 9.110901 4.449254 8.154913 1.101147 10.446205 4.755341 8.675807 6.444662 6.734607 2.385448 9.950997 4.951059 8.333072 1.813726 0.000000 2.412620 11.669042 10.182713 8.778302 6.531900 8.617456 7.986258 5.605382 9.735670 6.281224 8.367452 3.834203 10.297803 4.199242 10.502528 5.073919 9.260870 1.100840 11.461667 6.146721 10.143296 7.226737 7.660636 3.691914 11.412028 5.280159 9.289877 1.798032 1.798376 0.000000 10.653771 2.488144 7.501137 7.720382 7.380818 5.393802 6.754403 7.223190 5.408850 8.494263 4.331553 9.201257 3.089255 8.190458 4.437506 9.328772 3.020415 10.555066 1.101135 6.566849 6.422444 8.851687 4.752747 8.314912 4.938839 10.236851 2.384543 9.748358 10.607090 11.522510 0.000000 11.774000 2.412820 8.696755 8.972167 8.609183 6.532882 7.977794 8.273696 6.281703 9.836286 5.603802 10.362624 3.833502 9.212366 5.072195 10.637207 4.198259 11.443890 1.100796 7.453915 7.218584 10.275435 6.146987 9.176503 5.278636 11.608380 3.691939 10.616251 11.387055 12.393218 1.798372 0.000000 10.052727 2.490509 7.917866 7.925165 7.197159 5.427744 6.789491 6.704601 5.455369 8.418955 4.347006 8.708083 3.113124 7.537209 4.477255 9.095970 3.029500 9.662066 1.101177 5.890386 6.479753 8.976113 4.758894 7.441598 4.982595 10.083228 2.368265 8.824088 9.621057 10.601758 1.813771 1.797996 0.000000 8.615419 7.572902 0.991859 1.927077 4.288844 3.758471 3.094739 5.524246 3.784165 4.586627 4.976060 6.893525 5.966741 6.704685 4.993646 5.946835 5.949839 9.651473 8.677118 5.745876 3.228402 4.002070 5.389971 7.636399 5.407288 6.441403 6.905863 9.688627 9.465569 10.664357 8.418644 9.634445 8.894753 0.000000 C15H15NOS2 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 0 274.29659999999984 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:34SSON2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5052856 0.1294699 0.1073141 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= 11628 NPrTT= 57733 LenC2= 9634 LenP2D= 30121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1505.19365288906 -1505.24916569239 -0.055512803331 -1505.46922602799 -0.220060335598 -1505.45569097374 0.013535054248 -1505.52449293793 -0.068801964194 -1505.53359445751 -0.009101519575 -1505.53436825407 -0.000773796558 -1505.53442483288 -0.000056578813 -1505.53443016019 -0.000005327310 -1505.53459684100 -0.000166680807 -1505.53459661460 0.000000226397 -1505.53459715430 -0.000000539704 -1505.53459749651 -0.000000342209 -1505.53459755006 -0.000000053550 -1505.53459755171 -0.000000001643 -1505.53459755210 -0.000000000389 -1505.53459755213 -0.000000000037 -1505.53459755213 0.000000000000 -1505.53459755 18 1.499812323203e+03 -6.530774282303e+03 2.031536183819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 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= 1.22D-14 1.00D-09 XBig12= 7.58D+02 1.77D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.41D+02 2.85D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.38D+00 1.39D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.07D-04 2.23D-03. 83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.24D-07 3.66D-05. 17 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.18D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.33D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 511 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.161 3.782 243.416 -15.777 0.036 122.725 567.607 12.088 518.286 -61.540 -0.091 228.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2489.900S 2018-04-11T07:55:45.000+02:00 -88.09529 -88.09429 -18.79658 -14.04259 -9.94647 -9.94491 -9.94345 -9.93010 -9.92936 -9.91995 -9.91950 -9.91354 -9.91323 -9.91255 -9.91145 -9.91087 -9.91070 -9.90926 -9.90759 -7.69639 -7.69538 -5.71985 -5.71884 -5.71444 -5.71344 -5.70554 -5.70452 -0.97475 -0.81208 -0.78827 -0.77934 -0.73263 -0.72997 -0.68801 -0.68105 -0.67542 -0.67224 -0.61380 -0.59933 -0.55534 -0.55394 -0.55294 -0.52878 -0.50614 -0.48143 -0.45062 -0.42678 -0.42148 -0.41186 -0.40795 -0.40446 -0.39721 -0.39354 -0.39279 -0.38431 -0.38086 -0.37861 -0.36453 -0.35895 -0.35000 -0.33676 -0.33550 -0.32794 -0.31881 -0.31024 -0.30608 -0.28723 -0.28501 -0.26938 -0.25852 -0.23470 -0.22962 -0.22343 -0.21733 -0.18863 -0.17871 -0.07657 -0.04836 -0.04111 -0.03577 -0.00191 -0.00101 0.01107 0.02431 0.02636 0.03055 0.07695 0.08871 0.09124 0.09215 0.10990 0.11048 0.11632 0.14348 0.14399 0.14840 0.14920 0.15433 0.15510 0.15741 0.16101 0.18008 0.18242 0.18722 0.20009 0.20613 0.21555 0.22124 0.22831 0.23865 0.23924 0.24672 0.24858 0.26480 0.26922 0.27647 0.29036 0.29186 0.30418 0.30536 0.31472 0.32308 0.32888 0.33663 0.34081 0.34749 0.36647 0.36898 0.37256 0.37698 0.37928 0.38820 0.39278 0.39440 0.39941 0.40471 0.40664 0.41286 0.42244 0.42473 0.42778 0.44254 0.44800 0.45184 0.46419 0.47397 0.47866 0.48862 0.49504 0.50968 0.51896 0.53107 0.54541 0.56636 0.57168 0.59901 0.60116 0.60245 0.60984 0.61484 0.61572 0.62912 0.64284 0.66588 0.67902 0.68837 0.69895 0.70661 0.71480 0.72546 0.75003 0.76786 0.79405 0.81959 0.84949 0.85756 0.86285 0.88691 0.89056 0.90137 0.91531 0.94122 0.96105 0.97015 0.99977 1.01202 1.01696 1.03225 1.04773 1.05444 1.05686 1.06103 1.07426 1.08083 1.09022 1.10432 1.13377 1.14459 1.17352 1.19553 1.20768 1.29913 1.30230 1.34814 1.37784 1.42495 1.46423 1.48059 1.60687 5.11951 5.12043 5.13771 5.14009 5.23091 5.23266 7.43099 7.44216 22.27289 22.41110 22.52500 22.53117 22.54964 22.56584 22.57472 22.58829 22.61971 22.65448 22.69399 22.71828 22.72785 22.78177 22.78405 31.49594 41.44676 191.68399 191.69668 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 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.209384 0.211450 -0.427050 -0.102184 0.337658 0.337392 -0.022133 -0.403391 -0.340555 -0.381683 -0.406447 -0.226892 -0.223964 -0.164932 -0.239731 -0.224894 -0.166188 -0.864391 -0.864347 0.258284 0.263295 0.263461 0.260365 0.237911 0.241366 0.240936 0.238576 0.264373 0.267238 0.262623 0.267840 0.262989 0.264228 0.369414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O N C C C C C C C C C C C C C C C 0.209384 0.211450 -0.057636 -0.102184 0.337658 0.337392 -0.022133 -0.145106 -0.077260 -0.118222 -0.146082 -0.226892 -0.223964 0.072979 0.001635 0.016042 0.072388 -0.070156 -0.069290 0.00000 6.67766858e-02 -1.11704831e+00 9.62816245e-02 3.36161387e+02 3.78155301e+00 2.43416324e+02 -1.57766989e+01 3.63294190e-02 1.22725169e+02 -4.6773 -2.0311 -0.0014 0.0008 0.0011 2.7488 26.5302 32.4322 41.6921 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 26.4605 32.2878 41.6547 44.8908 66.0884 73.5400 110.8394 128.1809 178.7696 181.8026 189.3134 208.0827 222.1798 226.7193 249.2912 300.9953 314.3983 320.4948 359.3193 367.5049 402.7483 410.6112 425.8402 441.3793 469.2300 493.9823 510.7411 586.4940 620.2109 630.5346 653.4034 669.1201 672.9156 696.3746 725.2850 735.9292 742.8290 826.9859 828.8117 836.0676 839.6200 871.9397 943.6065 959.5142 963.1015 967.0038 967.7652 972.6128 975.6558 988.3204 990.0780 1006.1573 1008.7249 1074.1509 1077.8699 1126.2037 1128.7553 1156.0943 1200.7697 1207.7462 1271.6905 1302.3041 1303.7737 1315.3996 1346.3951 1348.9626 1353.1199 1363.0690 1407.9093 1408.8104 1454.1931 1454.3354 1462.7651 1463.1572 1479.4861 1483.8815 1534.3519 1556.8458 1568.7483 1602.1692 1605.2758 3007.3852 3007.8195 3124.4248 3124.6869 3134.0853 3134.5742 3134.7569 3136.3152 3138.3181 3141.5324 3161.6059 3162.8994 3168.5525 3183.2129 3558.7395 3.9357 4.1591 5.7234 3.4465 6.7096 3.8657 5.1600 4.7760 4.5710 4.1308 3.8627 4.4438 1.2578 1.3022 3.9993 5.5515 6.3032 5.5485 4.9995 5.3254 2.8917 3.0162 2.8775 1.7109 4.2947 3.5500 3.3009 5.2489 6.3316 7.1498 4.6670 6.9639 7.2690 7.4536 4.1665 3.8384 5.5081 1.4074 1.5485 1.3083 1.4765 7.4188 2.5652 1.3870 1.6021 1.2108 1.2214 1.4203 1.3854 1.3699 1.3300 3.0238 3.2020 4.0759 3.1542 1.3853 1.4264 2.4753 1.1367 1.1422 1.5338 1.3082 1.4605 2.2975 1.6229 1.1536 2.1097 4.1853 3.8770 3.4320 1.0524 1.0523 1.0767 1.0814 2.1022 2.4361 5.7766 6.7370 7.3533 5.9643 6.1828 1.0291 1.0291 1.1062 1.1062 1.1006 1.0902 1.1000 1.0906 1.0892 1.0875 1.0950 1.0948 1.0957 1.0950 1.0673 0.0016 0.0026 0.0059 0.0041 0.0173 0.0123 0.0373 0.0462 0.0861 0.0804 0.0816 0.1134 0.0366 0.0394 0.1464 0.2963 0.3671 0.3358 0.3803 0.4238 0.2764 0.2996 0.3074 0.1964 0.5571 0.5104 0.5073 1.0638 1.4350 1.6748 1.1739 1.8370 1.9393 2.1296 1.2913 1.2248 1.7907 0.5671 0.6267 0.5388 0.6133 3.3232 1.3457 0.7524 0.8756 0.6671 0.6740 0.7916 0.7770 0.7884 0.7681 1.8036 1.9196 2.7708 2.1591 1.0352 1.0708 1.9492 0.9656 0.9816 1.4614 1.3072 1.4627 2.3422 1.7334 1.2368 2.2759 4.5815 4.5278 4.0133 1.3112 1.3114 1.3573 1.3641 2.7111 3.1604 8.0126 9.6208 10.6619 9.0204 9.3872 5.4836 5.4853 6.3623 6.3633 6.3693 6.3111 6.3686 6.3203 6.3205 6.3238 6.4485 6.4528 6.4815 6.5371 7.9642 1.1370 0.8850 0.5475 1.9687 0.8149 0.4666 0.0540 0.9729 0.8349 1.4818 0.7641 0.3460 0.1955 0.1791 2.8132 0.8316 3.9328 2.8476 3.8941 2.2248 0.4273 0.4232 50.6064 92.9308 14.9959 26.8425 12.4351 4.8655 6.6488 0.8403 21.3471 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