Gaussian 09 GINC-KIMIK2031 CBGUSER 000035585 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 402.8551999999999 0 1 AuxInfo=1/0/N:16,14,12,11,13,15,18,19,17,21,20,4,5,6,1,2,3,10,8,9,7/E:(7,8)(10,11)(12,13,14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,18.2,19.2,20.2/rA:34ClClClClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s13;s14;s7s8s9;s8s10;s9s10;s1s2s3s19;s4s5s6s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13937.inp" -scrdir="/scratch/" chk=000035585.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 000035585 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 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 19 20 20 20 21 21 21 15 17 17 18 17 19 18 19 12 13 22 23 14 24 25 15 26 27 16 28 29 30 31 32 33 34 21 20 1.8107 1.8084 1.8098 1.8106 1.8088 1.8099 1.4209 1.3707 1.3448 1.3428 1.345 1.3428 1.3427 1.3428 1.5313 1.528 1.0971 1.097 1.5292 1.0971 1.0972 1.5231 1.097 1.0969 1.5214 1.0961 1.096 1.0973 1.0973 1.0945 1.0947 1.0947 1.4908 1.4909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 17 17 18 12 12 12 13 13 22 11 11 11 14 14 24 11 11 11 15 15 26 12 12 12 16 16 28 7 7 7 13 13 30 14 14 14 32 32 33 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 8 9 9 10 21 21 10 20 20 2 3 19 3 19 19 5 6 18 6 18 18 116.8214 113.5436 113.5355 113.3696 113.4257 109.0275 108.9255 109.2004 109.2929 106.7527 113.4208 109.1503 108.8283 109.1879 109.305 106.7313 111.5146 110.1641 110.2029 109.5141 109.3858 105.9006 111.3612 109.7869 109.7836 109.1224 109.4228 107.271 108.862 109.883 110.0222 109.4177 109.2852 109.354 110.2353 110.9805 111.0236 108.0971 108.0722 108.3267 116.8888 116.8276 126.2836 126.6326 116.6752 116.6922 126.6351 116.6654 116.6995 105.5669 107.8666 110.8253 105.7916 115.737 110.6136 105.5649 107.8757 110.8355 105.7769 115.7335 110.6144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 17 15 15 18 18 17 17 19 19 17 17 19 19 18 18 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 17 17 17 17 18 18 17 17 19 19 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 20 13 30 31 8 9 7 9 10 21 7 8 10 20 8 21 9 20 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 7 30 31 7 30 31 7 30 31 32 33 34 32 33 34 32 33 34 4 5 6 4 5 6 1 2 3 1 2 3 -179.2002 60.9887 -59.4671 179.9666 -0.0001 -179.9848 -0.0217 0.0225 179.9847 179.9811 0.018 -0.0142 -179.9796 -0.0193 -179.9814 0.0147 179.9801 -178.9831 -57.0058 59.1228 -57.0756 64.9017 -178.9697 59.0647 -178.958 -62.8294 -178.6624 59.517 -56.9781 59.5264 -62.2941 -178.7892 -56.9151 -178.7356 64.7692 -177.0307 -56.0646 61.6273 61.0129 -178.021 -60.329 -55.4028 65.5634 -176.7447 -179.3596 -59.2601 60.4508 -57.1639 62.9355 -177.3536 58.484 178.5834 -61.7057 -179.8599 -60.1289 60.4125 58.7858 178.5168 -60.9418 -58.3078 61.4232 -178.0354 -119.9646 0.1775 120.4278 60.0014 -179.8565 -59.6062 -120.0302 0.1091 120.3808 60.0009 -179.8598 -59.5881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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= 15576 NPrTT= 73627 LenC2= 11168 LenP2D= 32187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.76D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00376 0.00394 0.00461 0.00479 0.00885 0.00889 0.01408 0.01618 0.02047 0.02248 0.02421 0.02425 0.02446 0.02529 0.03481 0.03555 0.03559 0.03714 0.04419 0.04818 0.04843 0.04850 0.04909 0.05496 0.05543 0.05597 0.08134 0.08306 0.08392 0.08422 0.10684 0.11064 0.11094 0.11825 0.12055 0.12180 0.12232 0.12253 0.12267 0.13526 0.15998 0.16002 0.16027 0.18296 0.21340 0.21904 0.21920 0.21980 0.22107 0.23254 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25044 0.25227 0.25279 0.25307 0.25325 0.25359 0.25427 0.25569 0.27312 0.28878 0.29361 0.29558 0.29610 0.29884 0.30649 0.32413 0.33353 0.33982 0.33987 0.33996 0.34008 0.34012 0.34020 0.34039 0.34112 0.34132 0.34240 0.34276 0.34289 0.34949 0.35732 0.50707 0.51749 0.54556 0.55944 0.56125 0.56646 0.58588 RFO step: Lambda=-9.39906397D-07. 1 2 3 0.00118458 0.00000188 0.00000000 0.00000106 0.00000042 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.51895 3.48631 3.51880 3.52400 3.47268 3.52278 2.84935 2.55478 2.59471 2.55309 2.59242 2.56310 2.58451 2.56613 2.92073 2.92472 2.09724 2.09722 2.92085 2.09711 2.09709 2.88276 2.09075 2.09072 2.91743 2.09600 2.09601 2.08781 2.08786 2.08860 2.09064 2.09063 2.90031 2.90143 2.06107 1.99527 2.00147 1.99913 1.96173 1.90542 1.90550 1.91555 1.91524 1.85743 1.97412 1.90847 1.90850 1.90693 1.90691 1.85512 1.94358 1.91815 1.91804 1.90731 1.90720 1.86795 1.96887 1.90606 1.90613 1.91208 1.91219 1.85502 1.85460 1.88525 1.88513 1.97000 1.96996 1.89502 1.94532 1.93745 1.93757 1.88126 1.88122 1.87825 2.01204 2.08956 2.18159 2.19752 2.07033 2.01534 2.19139 2.06958 2.02221 1.90012 1.90633 1.89589 1.90011 1.96467 1.89609 1.90407 1.90391 1.89069 1.90399 1.96716 1.89319 -3.13976 1.02504 -1.02150 3.13998 -0.00171 -3.14093 0.00076 -0.00166 3.13903 -3.14060 0.00088 -0.00194 -3.13942 0.00077 -3.13994 0.00119 3.13877 3.13969 -1.01421 1.01040 -1.01373 1.11556 3.14017 1.01026 3.13955 -1.11903 3.13938 1.02331 -1.02795 1.01537 -1.10070 3.13123 -1.01992 -3.13599 1.09594 3.13943 -1.01316 1.00866 1.00928 3.13987 -1.12150 -1.01358 1.11701 3.13883 3.13862 -1.08138 1.07562 -1.02217 1.04100 -3.08518 1.01645 3.07963 -1.04655 -3.14088 -1.04350 1.04490 1.01510 3.11248 -1.08230 -1.01352 1.08386 -3.11093 -2.10097 0.00760 2.11778 1.03981 -3.13481 -1.02462 -2.10366 0.00192 2.10764 1.04165 -3.13595 -1.03024 -0.00004 0.00005 -0.00005 -0.00003 0.00007 -0.00006 0.00009 0.00026 -0.00016 0.00008 -0.00022 0.00012 -0.00004 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00004 0.00003 0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00006 -0.00006 -0.00004 0.00004 0.00003 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00002 0.00005 -0.00010 0.00009 0.00001 -0.00009 0.00008 0.00001 0.00000 0.00001 -0.00008 -0.00002 0.00006 0.00003 -0.00001 0.00000 -0.00005 -0.00001 0.00007 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00005 -0.00001 0.00007 -0.00010 0.00000 0.00005 -0.00006 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00001 0.00006 0.00005 0.00009 -0.00008 -0.00010 -0.00006 0.00004 0.00012 0.00003 0.00002 0.00009 0.00004 0.00007 -0.00032 0.00020 -0.00012 0.00014 -0.00013 0.00017 0.00016 -0.00003 -0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00015 -0.00006 -0.00007 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00003 -0.00003 0.00027 0.00023 -0.00032 -0.00007 -0.00008 0.00024 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00009 0.00005 -0.00004 -0.00004 0.00004 0.00005 -0.00006 -0.00012 -0.00015 -0.00017 0.00017 0.00019 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00007 -0.00026 0.00019 -0.00015 0.00011 0.00003 -0.00012 0.00006 0.00006 0.00001 -0.00023 -0.00015 0.00003 0.00039 -0.00007 0.00001 -0.00028 -0.00013 -0.00001 0.00048 -0.00010 -0.00004 -0.00008 0.00003 -0.00006 0.00012 -0.00015 -0.00034 0.00044 -0.00011 -0.00046 -0.00026 0.00087 -0.00118 0.00007 0.00061 -0.00078 0.00122 -0.00007 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00006 -0.00007 -0.00006 -0.00025 -0.00020 -0.00026 -0.00021 -0.00015 -0.00022 -0.00023 -0.00018 -0.00024 -0.00054 -0.00049 -0.00060 -0.00053 -0.00048 -0.00059 -0.00054 -0.00048 -0.00060 -0.00009 -0.00025 0.00009 -0.00015 -0.00032 0.00002 -0.00006 -0.00023 0.00012 0.00012 0.00012 0.00009 0.00011 0.00011 0.00008 0.00013 0.00013 0.00010 -0.00010 0.00012 0.00035 -0.00060 -0.00037 -0.00014 0.00035 0.00052 0.00075 -0.00150 -0.00134 -0.00110 -0.00043 -0.00028 -0.00041 -0.00029 -0.00025 -0.00046 0.00057 0.00084 -0.00055 0.00018 -0.00067 0.00031 -0.00027 -0.00037 0.00004 0.00004 0.00003 0.00003 0.00004 0.00000 0.00003 0.00021 0.00011 0.00015 0.00014 -0.00006 -0.00008 -0.00012 -0.00015 0.00010 -0.00001 0.00001 -0.00080 -0.00072 -0.00010 0.00026 0.00024 -0.00008 -0.00006 0.00011 -0.00004 -0.00002 0.00004 -0.00003 0.00015 -0.00004 -0.00007 -0.00005 -0.00004 0.00006 -0.00007 0.00012 0.00006 0.00016 0.00009 -0.00038 -0.00027 0.00014 0.00015 -0.00012 -0.00014 0.00028 0.00007 0.00005 0.00011 -0.00032 -0.00043 0.00054 -0.00002 0.00008 -0.00008 -0.00006 -0.00006 0.00015 -0.00024 0.00046 -0.00022 -0.00010 0.00003 0.00007 -0.00009 0.00003 0.00007 -0.00018 0.00033 0.00001 -0.00015 -0.00023 0.00024 -0.00019 0.00037 0.00008 -0.00011 -0.00033 0.00021 -0.00037 -0.00005 -0.00077 -0.00035 0.00032 -0.00021 -0.00093 0.00118 -0.00015 -0.00111 -0.00036 0.00164 -0.00210 -0.00010 0.00120 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0.00010 -0.00009 -0.00009 0.00023 -0.00005 -0.00010 -0.00006 -0.00016 -0.00024 0.00059 -0.00003 0.00006 -0.00005 -0.00005 -0.00005 0.00011 -0.00017 0.00020 -0.00004 -0.00025 0.00014 0.00010 -0.00021 0.00009 0.00013 -0.00017 0.00010 -0.00014 -0.00012 0.00016 0.00017 -0.00018 0.00009 -0.00005 -0.00012 0.00015 0.00011 -0.00040 -0.00013 -0.00074 -0.00042 0.00044 -0.00036 -0.00127 0.00163 -0.00027 -0.00157 -0.00063 0.00251 -0.00328 -0.00003 0.00181 -0.00222 0.00344 -0.00020 -0.00020 -0.00019 -0.00021 -0.00021 -0.00020 -0.00017 -0.00017 -0.00016 0.00002 -0.00016 0.00013 -0.00002 -0.00021 0.00008 -0.00002 -0.00021 0.00008 0.00094 0.00075 0.00113 0.00093 0.00075 0.00113 0.00092 0.00073 0.00111 -0.00003 -0.00028 0.00020 0.00012 -0.00013 0.00035 -0.00010 -0.00035 0.00013 -0.00070 -0.00074 -0.00059 -0.00061 -0.00065 -0.00050 -0.00078 -0.00082 -0.00067 0.00106 0.00090 0.00092 -0.00064 -0.00080 -0.00078 0.00249 0.00228 0.00235 -0.00275 -0.00296 -0.00289 3.51857 3.48615 3.51843 3.52373 3.47253 3.52237 2.85000 2.55530 2.59436 2.55315 2.59189 2.56327 2.58440 2.56593 2.92074 2.92474 2.09723 2.09721 2.92084 2.09708 2.09709 2.88282 2.09080 2.09080 2.91753 2.09593 2.09593 2.08770 2.08773 2.08865 2.09061 2.09061 2.89979 2.90095 2.06065 1.99546 2.00163 1.99928 1.96167 1.90550 1.90548 1.91553 1.91526 1.85743 1.97426 1.90843 1.90843 1.90688 1.90687 1.85518 1.94354 1.91822 1.91807 1.90745 1.90729 1.86767 1.96865 1.90616 1.90623 1.91199 1.91210 1.85525 1.85454 1.88515 1.88507 1.96985 1.96972 1.89561 1.94530 1.93751 1.93752 1.88121 1.88117 1.87837 2.01187 2.08976 2.18155 2.19727 2.07047 2.01544 2.19118 2.06967 2.02233 1.89995 1.90643 1.89575 1.89999 1.96484 1.89627 1.90389 1.90400 1.89063 1.90387 1.96730 1.89330 -3.14016 1.02491 -1.02224 3.13956 -0.00128 -3.14130 -0.00050 -0.00003 3.13877 3.14101 0.00026 0.00058 3.14048 0.00074 -3.13814 -0.00103 -3.14098 3.13949 -1.01440 1.01021 -1.01394 1.11535 3.13997 1.01009 3.13938 -1.11919 3.13940 1.02314 -1.02783 1.01534 -1.10091 3.13130 -1.01994 -3.13620 1.09602 3.14037 -1.01241 1.00979 1.01021 3.14061 -1.12037 -1.01266 1.11774 3.13994 3.13859 -1.08166 1.07582 -1.02206 1.04087 -3.08483 1.01635 3.07929 -1.04642 -3.14158 -1.04424 1.04431 1.01449 3.11183 -1.08280 -1.01430 1.08303 -3.11159 -2.09991 0.00849 2.11870 1.03918 -3.13561 -1.02540 -2.10117 0.00421 2.10998 1.03890 -3.13891 -1.03313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000046 0.006467 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.872803e-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 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 19 20 20 20 21 21 21 15 17 17 18 17 19 18 19 12 13 22 23 14 24 25 15 26 27 16 28 29 30 31 32 33 34 21 20 1.8621 1.8449 1.8621 1.8648 1.8377 1.8642 1.5078 1.3519 1.3731 1.351 1.3719 1.3563 1.3677 1.3579 1.5456 1.5477 1.1098 1.1098 1.5456 1.1097 1.1097 1.5255 1.1064 1.1064 1.5438 1.1092 1.1092 1.1048 1.1049 1.1052 1.1063 1.1063 1.5348 1.5354 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 17 17 18 12 12 12 13 13 22 11 11 11 14 14 24 11 11 11 15 15 26 12 12 12 16 16 28 7 7 7 13 13 30 14 14 14 32 32 33 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 8 9 9 10 21 21 10 20 20 2 3 19 3 19 19 5 6 18 6 18 18 118.0907 114.3207 114.6759 114.5415 112.3988 109.1725 109.1771 109.7532 109.7353 106.4227 113.1089 109.3474 109.3489 109.259 109.2579 106.2907 111.3591 109.902 109.8954 109.2808 109.2747 107.0258 112.8079 109.2095 109.2129 109.554 109.5604 106.285 106.2606 108.017 108.01 112.8728 112.8701 108.5768 111.4588 111.0079 111.0143 107.7884 107.7862 107.6159 115.2813 119.7228 124.9959 125.9084 118.6212 115.4704 125.5575 118.5781 115.864 108.8689 109.2247 108.6265 108.8685 112.5674 108.6382 109.0951 109.086 108.3283 109.0905 112.7099 108.472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 17 17 17 15 15 18 18 17 17 19 19 17 17 19 19 18 18 13 13 13 22 22 22 23 23 23 12 12 12 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 15 15 15 17 17 17 17 18 18 17 17 19 19 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 13 30 31 8 9 7 9 10 21 7 8 10 20 8 21 9 20 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 7 30 31 7 30 31 7 30 31 32 33 34 32 33 34 32 33 34 4 5 6 4 5 6 1 2 3 1 2 -179.8951 58.7307 -58.5277 179.9074 -0.0982 -179.9622 0.0438 -0.095 179.8533 180.0569 0.0506 -0.111 180.1244 0.0443 -179.9055 0.068 -180.1617 179.8909 -58.1098 57.8918 -58.0823 63.917 179.9186 57.8835 179.8828 -64.1155 179.873 58.6311 -58.8973 58.1763 -63.0656 179.4061 -58.4371 -179.679 62.7927 179.8763 -58.0499 57.7918 57.8275 179.9013 -64.257 -58.0737 64.0001 179.8418 179.8299 -61.9586 61.6285 -58.5663 59.6451 -176.7678 58.2386 176.45 -59.9629 -179.9593 -59.7884 59.8683 58.1611 178.332 -62.0114 -58.0705 62.1004 -178.243 -120.3767 0.4352 121.34 59.5769 -179.6112 -58.7064 -120.5307 0.1102 120.7586 59.6822 -179.6769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 402.8551999999999 AuxInfo=1/0/N:16,14,12,11,13,15,18,19,17,21,20,4,5,6,1,2,3,10,8,9,7/E:(7,8)(10,11)(12,13,14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,18.2,19.2,20.2/rA:34ClClClClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s13;s14;s7s8s9;s8s10;s9s10;s1s2s3s19;s4s5s6s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882090 0.000000 2.926559 2.885703 0.000000 5.879051 6.936085 5.084355 0.000000 6.936793 7.815740 6.928296 2.882273 0.000000 5.085399 6.928701 5.854839 2.926745 2.885733 0.000000 5.902936 4.953906 5.901489 5.902543 4.954986 5.902898 0.000000 5.104878 5.217868 5.098534 3.718352 2.910832 3.718278 2.314053 0.000000 3.718798 2.910645 3.717842 5.104368 5.218085 5.099157 2.313426 2.399631 0.000000 3.125633 4.036445 3.116389 3.125591 4.036545 3.116383 4.056367 2.399489 2.399573 0.000000 8.155003 6.136561 8.156858 9.528892 8.660652 9.530728 3.757275 6.056567 5.021451 7.355468 0.000000 9.667785 7.654180 9.654023 10.762012 9.666385 10.779153 4.952517 7.261599 6.483101 8.767018 1.531268 0.000000 7.566607 5.924366 7.560460 8.240568 7.186916 8.248847 2.395435 4.704911 4.129667 6.294988 1.527962 2.557305 0.000000 10.449795 8.227674 10.449941 12.055851 11.106129 12.060909 6.280858 8.592141 7.532503 9.893919 2.558279 1.529214 3.925858 0.000000 6.079489 4.533213 6.080858 7.062508 6.355119 7.061748 1.420944 3.599086 2.619760 4.865305 2.522164 3.902204 1.523059 5.080293 0.000000 11.932510 9.738843 11.901697 13.253327 12.134126 13.287122 7.471552 9.779581 8.919374 11.244828 3.899371 2.519504 5.076432 1.521371 6.386697 0.000000 4.763528 4.251610 4.760512 4.762926 4.251631 4.760959 1.370740 1.344815 1.344970 2.685627 4.893888 6.207480 3.675540 7.451143 2.378171 8.718417 0.000000 4.342693 5.037307 4.333932 2.724170 2.799236 2.719962 3.503621 1.342764 2.681130 1.342733 7.141912 8.435702 5.886721 9.698769 4.625376 10.951695 2.248146 0.000000 2.724135 2.799099 2.719984 4.342431 5.037444 4.334174 3.503223 2.681045 1.342797 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74387 1.22396 0.97493 1.01076 1.09613 0.90646 1.79744 1.80124 1.78843 0.22753 0.22716 0.22851 0.85831 0.90753 0.74111 0.79979 0.89946 0.60067 0.74387 1.22396 0.97502 1.01030 1.09768 0.89630 1.78838 1.79531 1.80349 0.22856 0.22766 0.22699 0.73976 0.83203 0.93602 0.58953 0.78236 0.93184 0.74387 1.22396 0.97493 1.01076 1.09618 0.90640 1.79753 1.80139 1.78820 0.22752 0.22713 0.22853 0.85951 0.90959 0.73813 0.80169 0.90155 0.59574 0.74387 1.22396 0.97492 1.01076 1.09579 0.90652 1.79550 1.80350 1.78814 0.22779 0.22690 0.22855 0.83243 0.93716 0.73728 0.78708 0.92097 0.59537 0.74387 1.22396 0.97510 1.01014 1.09935 0.89514 1.80326 1.78033 1.80349 0.22676 0.22942 0.22695 0.93575 0.63540 0.93650 0.90024 0.46355 0.92923 0.74387 1.22396 0.97492 1.01076 1.09582 0.90647 1.79520 1.80342 1.78853 0.22782 0.22690 0.22850 0.82856 0.93623 0.74236 0.78074 0.91890 0.60291 1.13230 0.85934 0.95225 0.86671 0.98309 1.20956 1.26061 0.12415 0.34575 0.42743 1.15974 0.83020 0.89716 0.72588 0.92740 1.15980 0.85693 -0.14078 0.24880 0.26231 1.15971 0.83023 0.89387 0.71908 1.07375 1.01486 0.87027 0.12239 0.04263 0.29393 1.15972 0.83022 0.89474 0.72132 1.13076 0.95881 0.86338 0.18531 -0.12478 0.25706 1.17425 0.81423 0.72462 0.60404 0.86613 0.88604 0.92621 0.04940 0.13664 0.18348 1.17427 0.81422 0.72640 0.59946 0.86250 0.88577 0.92463 0.03554 0.13568 0.19637 1.17423 0.81417 0.72432 0.61293 0.85498 0.89392 0.93980 0.04780 0.13056 0.22013 1.17426 0.81426 0.72608 0.59017 0.86308 0.88764 0.92509 0.04459 0.14023 0.20376 1.17433 0.81412 0.74978 0.60018 0.78685 0.84972 0.98667 0.02201 0.08337 0.23297 1.17422 0.81434 0.72671 0.67028 0.88885 0.91059 0.92384 0.15865 0.20134 0.22871 1.17432 0.81416 0.78908 0.23574 0.85342 0.89424 0.80126 0.01559 0.24169 0.16192 1.17435 0.81407 0.78303 0.22378 0.90104 0.89815 0.77556 -0.07118 0.01371 0.21059 1.17435 0.81409 0.78375 0.21611 0.88878 0.91381 0.77374 0.17932 -0.28587 0.20298 1.17459 0.81364 0.68836 1.20076 0.79405 0.89884 0.79289 0.20536 0.21496 0.16329 1.17459 0.81365 0.68811 1.20270 0.86189 0.83250 0.79165 0.21732 0.20427 0.16065 0.51835 0.28616 0.51836 0.28724 0.51850 0.28520 0.51835 0.28775 0.51600 0.26267 0.51610 0.26369 0.51917 0.28015 0.51920 0.27815 0.51663 0.25368 0.51649 0.25370 0.51584 0.26371 0.51542 0.27168 0.51539 0.27171 -4.2472 0.6530 -0.0240 4.2972 -165.7692 -176.6369 -161.3815 -0.0238 0.0820 0.0274 2.1600 -8.7077 6.5477 -0.0238 0.0820 0.0274 -363.9610 -63.3246 -1.1880 -109.9337 -12.2132 -1.8585 -90.4230 -18.5244 -0.5347 -0.4844 -14784.5677 -4729.7304 -806.7580 116.6693 8.9637 112.4329 1.3671 -0.2955 -0.0788 -3274.7718 -2498.7992 -910.1320 3.0258 0.5407 63.2782 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 0 402.8551999999999 AuxInfo=1/0/N:16,14,12,11,13,15,18,19,17,21,20,4,5,6,1,2,3,10,8,9,7/E:(7,8)(10,11)(12,13,14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,18.2,19.2,20.2/rA:34ClClClClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s13;s14;s7s8s9;s8s10;s9s10;s1s2s3s19;s4s5s6s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015497 0.000000 3.036179 3.015427 0.000000 5.836595 6.944593 4.964793 0.000000 6.959778 7.896013 6.954455 3.016075 0.000000 4.972873 6.948266 5.810007 3.037458 3.015464 0.000000 6.001886 5.036396 6.003393 5.945954 4.960145 5.960110 0.000000 5.156236 5.279658 5.152700 3.785131 2.935929 3.794908 2.301849 0.000000 3.793481 2.937252 3.795501 5.134036 5.274592 5.140021 2.355583 2.434721 0.000000 3.137220 4.074333 3.130688 3.128123 4.075148 3.121922 4.073773 2.421402 2.413657 0.000000 8.497457 6.451324 8.500114 9.658191 8.696139 9.677980 3.827883 6.125238 5.204610 7.519712 0.000000 9.999850 7.994838 10.003143 10.844769 9.617264 10.865734 4.996536 7.280004 6.652864 8.897675 1.545584 0.000000 7.779739 6.122220 7.782652 8.312030 7.178110 8.330257 2.426672 4.717431 4.238738 6.374004 1.547695 2.570449 0.000000 10.890192 8.656759 10.892467 12.189022 11.102733 12.211618 6.357874 8.659275 7.756582 10.094478 2.579353 1.545645 3.956695 0.000000 6.291223 4.675574 6.294710 7.200567 6.456654 7.215385 1.507813 3.691525 2.745594 4.991235 2.538166 3.920318 1.525490 5.117516 0.000000 12.366891 10.190060 12.370489 13.393980 12.108723 13.416537 7.569472 9.848507 9.159901 11.447913 3.957107 2.573415 5.143813 1.543839 6.457719 0.000000 4.847457 4.303719 4.847324 4.832701 4.304380 4.843050 1.351930 1.373060 1.371851 2.722427 4.972718 6.256657 3.697734 7.545450 2.453754 8.826354 0.000000 4.375774 5.102997 4.368883 2.762811 2.812522 2.764729 3.507748 1.351037 2.718377 1.367661 7.256753 8.500315 5.930081 9.823991 4.742471 11.073726 2.288795 0.000000 2.766103 2.816921 2.766238 4.354917 5.100322 4.353321 3.548963 2.727700 1.356332 1.357938 6.551987 8.008412 5.586510 9.092535 4.101288 10.508867 2.296787 2.292875 0.000000 1.862147 1.844876 1.862071 5.273256 6.491637 5.269053 4.842161 4.262666 2.487835 2.453653 7.283774 8.808011 6.573057 9.711135 5.047573 11.198382 3.718568 3.692194 1.535371 0.000000 5.290543 6.491613 5.279067 1.864820 1.837666 1.864177 4.785164 2.483419 4.252533 2.455894 8.605205 9.755650 7.198176 11.142665 6.140949 12.319846 3.712608 1.534778 3.685907 4.907681 0.000000 8.150907 6.142536 8.477676 9.958270 9.034064 9.703305 4.144763 6.371641 5.206657 7.558254 1.109812 2.178800 2.188165 2.806750 2.772508 4.244099 5.154465 7.418079 6.512294 7.108199 8.814211 0.000000 8.477317 6.144505 8.155033 9.677649 9.030589 9.972061 4.143868 6.369070 5.207725 7.557276 1.109802 2.178853 2.187927 2.805257 2.774296 4.244434 5.153536 7.415559 6.513149 7.109824 8.809952 1.777578 0.000000 10.197858 8.451022 10.462729 10.995804 9.498801 10.768456 5.106439 7.321152 6.918624 9.069751 2.181015 1.109740 2.797460 2.179923 4.211176 2.799264 6.399491 8.577993 8.263846 9.150695 9.760829 2.533378 3.094926 0.000000 10.459991 8.452672 10.202929 10.740827 9.493205 11.009329 5.104078 7.317141 6.918603 9.067774 2.181029 1.109734 2.795753 2.179905 4.211401 2.801185 6.397341 8.574235 8.263709 9.151603 9.755150 3.094901 2.534810 1.775935 0.000000 8.023162 6.698630 8.355722 8.499482 7.011686 8.194238 2.638028 4.772373 4.635667 6.602559 2.187516 2.809456 1.106376 4.253175 2.160043 5.270259 3.925874 6.031954 5.937415 7.016201 7.196690 2.544812 3.103637 2.579950 3.130136 0.000000 8.351556 6.696761 8.024499 8.166973 7.006818 8.509439 2.635136 4.767493 4.633921 6.598888 2.187421 2.811449 1.106363 4.253333 2.159954 5.272532 3.922542 6.026974 5.935369 7.014447 7.190048 3.103724 2.542620 3.136106 2.580302 1.779022 0.000000 10.872230 8.428861 10.622799 12.200773 11.362850 12.442588 6.549934 8.830064 7.755945 10.119387 2.806835 2.178848 4.245781 1.109158 5.236132 2.181721 7.662739 9.938517 9.061800 9.578960 11.297968 3.131175 2.575434 3.093893 2.532873 4.786952 4.443621 0.000000 10.617341 8.423718 10.869421 12.424032 11.366604 12.228397 6.550229 8.831850 7.753459 10.118874 2.804867 2.178897 4.245661 1.109163 5.233880 2.181808 7.662641 9.939947 9.059325 9.575041 11.301329 2.574914 3.125533 2.534694 3.093914 4.446224 4.786961 1.774945 0.000000 5.750735 4.210446 6.210469 7.516958 6.822244 7.158957 2.127120 4.003372 2.674737 4.966342 2.842126 4.277729 2.204073 5.315231 1.104824 6.712701 2.721444 4.899150 3.962656 4.731733 6.343272 2.622576 3.175961 4.461996 4.807317 2.536910 3.103545 5.498940 5.197398 0.000000 6.204740 4.205637 5.753512 7.139208 6.821670 7.524177 2.127049 4.001472 2.673226 4.963998 2.839476 4.277251 2.204061 5.312543 1.104850 6.712223 2.719952 4.896509 3.961154 4.729335 6.339575 3.168880 2.621468 4.806815 4.464726 3.103729 2.538793 5.196821 5.490948 1.794180 0.000000 13.037476 10.747305 13.040580 14.332811 13.139761 14.356123 8.507994 10.802810 9.959410 12.295109 4.776076 3.536683 6.085388 2.203052 7.312204 1.105238 9.726327 11.995806 11.293872 11.880575 13.283016 4.931964 4.931865 3.815516 3.817234 6.260739 6.262259 2.528991 2.528523 7.495021 7.493562 0.000000 12.558443 10.579054 12.776725 13.556546 12.056902 13.377194 7.681931 9.919056 9.389907 11.619130 4.279447 2.839962 5.300007 2.198180 6.674774 1.106321 8.966557 11.172668 10.739714 11.501515 12.364337 4.465452 4.808710 2.612490 3.163898 5.192436 5.493039 3.108203 2.548183 6.865387 7.095590 1.786786 0.000000 12.776294 10.583328 12.566650 13.351815 12.054366 13.575261 7.682473 9.918294 9.392506 11.620208 4.281248 2.840681 5.300886 2.198255 6.677166 1.106312 8.967362 11.172161 10.742328 11.505145 12.362109 4.810021 4.468933 3.161883 2.615365 5.489652 5.195661 2.547592 3.108300 7.098262 6.869618 1.786754 1.785688 0.000000 0.2101312 0.0850631 0.0657864 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= 261 261 261 261 261 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 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= 15576 NPrTT= 73627 LenC2= 11047 LenP2D= 31820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.03D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 259 259 259 259 259 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3424.96114207094 -3424.52087836079 0.440263710150 -3425.20334142593 -0.682463065144 -3425.11202752849 0.091313897441 -3425.33597861816 -0.223951089663 -3425.35301024750 -0.017031629347 -3425.35846859421 -0.005458346703 -3425.35927406193 -0.000805467725 -3425.35933929450 -0.000065232573 -3425.35934642055 -0.000007126043 -3425.35995419221 -0.000607771662 -3425.35995394118 0.000000251031 -3425.35995452497 -0.000000583787 -3425.35995497737 -0.000000452408 -3425.35995504460 -0.000000067228 -3425.35995504860 -0.000000004003 -3425.35995504914 -0.000000000539 -3425.35995504917 -0.000000000029 -3425.35995504908 0.000000000089 -3425.35995505 19 3.415973321030e+03 -1.326646777558e+04 3.845986188023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769099. IVT= 263994 IEndB= 263994 NGot= 939524096 MDV= 120329418 LenX= 120329418 LenY= 120248321 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67098312e+00 2.56903409e-01 -9.43144884e-03 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 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015873903 -0.000814429 -0.022832313 -0.025307302 0.003906647 0.000176477 0.015535068 -0.000534372 0.023085496 0.010740540 0.011809489 0.023212723 -0.015375269 -0.018768422 -0.000473886 0.011345487 0.011610993 -0.023035450 0.037373990 -0.026487429 0.000301843 -0.001307466 -0.011488575 -0.000035068 0.000823922 0.011027458 -0.000097855 0.009540184 0.008619019 0.000037894 -0.000018706 0.000352525 -0.000443025 0.004853128 0.002308115 -0.000128256 0.003200257 -0.006728507 0.000027028 0.002471397 -0.003254312 0.000838165 -0.034759338 0.018410742 -0.000095155 -0.005233593 0.002323490 -0.000486134 -0.034582835 -0.012755827 -0.000203919 -0.003235318 -0.015490777 0.000217550 -0.006180821 0.009327667 -0.000159195 0.003100497 0.021162216 -0.000038835 0.015701507 -0.015733463 0.000096713 0.000143450 0.005688413 -0.006280127 0.000216749 0.006072743 0.005900108 -0.000941080 -0.005792216 -0.005604719 -0.001199066 -0.005028136 0.006187026 -0.000150711 -0.003470402 -0.006025621 -0.000241531 -0.003341844 0.006226584 0.001796077 0.006204284 0.005084789 0.001198696 0.005205783 -0.006155294 0.002281095 0.006287466 -0.002745980 0.002459556 0.006270176 0.002526238 -0.007431737 0.002621247 -0.000052597 -0.001636191 -0.005309191 -0.004791321 -0.001054544 -0.004210571 0.005766118 0.037373990 0.010868142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3425.38196614123 -3425.38199203263 -0.000025891401 -3425.38198379272 0.000008239911 -3425.38199517719 -0.000011384471 -3425.38199554902 -0.000000371825 -3425.38199556723 -0.000000018210 -3425.38199556968 -0.000000002447 -3425.38199556981 -0.000000000135 -3425.38199556977 0.000000000042 -3425.38199557 9 3.414595988476e+03 -1.317661442047e+04 3.802168295263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769099. IVT= 263994 IEndB= 263994 NGot= 939524096 MDV= 120329418 LenX= 120329418 LenY= 120248321 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736205 -100.734617 -100.734578 -100.731058 -100.730677 -100.730666 -18.845302 -14.062936 -14.061179 -14.058019 -10.098630 -10.094480 -10.077407 -10.047979 -10.046038 -9.979609 -9.915013 -9.909854 -9.900294 -9.898242 -9.886878 -9.214915 -9.213148 -9.213105 -9.209768 -9.209211 -9.209194 -7.041880 -7.040077 -7.040043 -7.036823 -7.036104 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561.767148 561.799523 561.837335 561.870477 3.414595988476D+03 PT2156.700S Fri May 5 13:03:05 2017 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 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.166708 0.170938 0.167386 0.163504 0.181545 0.164142 -0.161180 0.072551 -0.020726 0.123456 -0.365041 -0.354844 -0.412833 -0.369152 -0.299980 -0.697528 0.018571 0.276916 0.338939 -0.946744 -0.947334 0.195485 0.194402 0.196300 0.193903 0.221325 0.220206 0.200679 0.202649 0.229687 0.229813 0.220453 0.212905 0.212899 0.00000 -100.73067 -18.84530 -14.06294 -14.06118 -14.05802 -10.09863 -10.09448 -10.07741 -10.04798 -10.04604 -9.97961 -9.91501 -9.90985 -9.90029 -9.89824 -9.88688 -9.21492 -9.21315 -9.21311 -9.20977 -9.20921 -9.20919 -7.04188 -7.04008 -7.04004 -7.03682 -7.03610 -7.03610 -7.02654 -7.02607 -7.02486 -7.02482 -7.02441 -7.02437 -7.02137 -7.02095 -7.02094 -7.02082 -7.02049 -7.02048 -1.04674 -0.98978 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-0.02868 0.10358 -0.17719 0.06990 -0.06142 -0.06950 0.01873 0.00114 -0.00035 -0.00065 0.00061 0.00113 0.00015 -0.00023 -0.00179 -0.00012 0.00109 0.00073 0.00093 0.00009 0.00221 0.00083 0.00037 0.00096 -0.00063 -0.00511 -0.00059 -0.00238 -0.00281 -0.00230 -0.00024 -0.00246 0.00563 -0.00501 -0.03985 0.00605 -0.00146 0.05142 -0.09050 -0.10471 0.04555 -0.00644 -0.00076 0.00166 0.00122 0.00043 -0.00100 -0.00012 -0.00043 -0.00056 -0.00045 -0.00005 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74388 1.22395 0.97505 1.01095 1.09812 0.91071 1.79647 1.80260 1.78720 0.22777 0.22719 0.22880 0.84394 0.92309 0.72276 0.80306 0.93468 0.61382 0.74388 1.22396 0.97509 1.01049 1.09962 0.90205 1.78795 1.79538 1.80315 0.22867 0.22777 0.22707 0.73297 0.83129 0.93107 0.61836 0.79216 0.93295 0.74388 1.22395 0.97505 1.01095 1.09816 0.91068 1.79631 1.80246 1.78751 0.22779 0.22720 0.22877 0.84184 0.92121 0.72677 0.80002 0.93182 0.61950 0.74388 1.22395 0.97503 1.01097 1.09759 0.91105 1.79610 1.80287 1.78732 0.22792 0.22710 0.22882 0.83777 0.92734 0.72402 0.81458 0.92546 0.61764 0.74388 1.22395 0.97517 1.01031 1.10155 0.90082 1.80189 1.78139 1.80315 0.22698 0.22933 0.22699 0.91696 0.64821 0.93190 0.88577 0.51132 0.92755 0.74388 1.22395 0.97503 1.01097 1.09763 0.91092 1.79579 1.80301 1.78750 0.22795 0.22709 0.22879 0.83379 0.92916 0.72637 0.80849 0.92774 0.62052 1.13238 0.85927 0.95655 0.87939 0.97918 1.19395 1.25044 0.14029 0.35670 0.43113 1.15978 0.83020 0.89686 0.74050 0.92300 1.14500 0.85519 -0.12028 0.25061 0.27019 1.15973 0.83026 0.89043 0.73595 1.05536 1.01179 0.87192 0.11074 0.07178 0.30085 1.15977 0.83021 0.89445 0.73586 1.13388 0.93649 0.85913 0.21784 -0.12803 0.26655 1.17430 0.81425 0.72296 0.62275 0.85426 0.87976 0.92012 0.05340 0.13750 0.18561 1.17431 0.81424 0.72500 0.61451 0.85427 0.87821 0.91832 0.03672 0.13492 0.19925 1.17426 0.81420 0.72406 0.62490 0.84816 0.88690 0.93841 0.04409 0.12492 0.21101 1.17431 0.81428 0.72428 0.60860 0.85234 0.87969 0.91802 0.04645 0.14235 0.19472 1.17448 0.81406 0.75262 0.63510 0.75358 0.82911 0.98280 0.03331 0.08928 0.23408 1.17426 0.81436 0.72487 0.68531 0.88143 0.90132 0.91750 0.16340 0.19990 0.23044 1.17438 0.81420 0.78946 0.25077 0.84731 0.88416 0.79239 0.00769 0.24218 0.16975 1.17443 0.81413 0.78192 0.26617 0.88717 0.88224 0.76663 -0.04313 0.01553 0.21416 1.17442 0.81415 0.78249 0.25705 0.87574 0.89655 0.76749 0.17317 -0.24811 0.20724 1.17479 0.81364 0.69514 1.16130 0.77008 0.86736 0.76071 0.18973 0.17155 0.17003 1.17478 0.81366 0.69482 1.16294 0.83199 0.80926 0.75895 0.18334 0.17672 0.17017 0.51299 0.29310 0.51299 0.29302 0.51318 0.29416 0.51319 0.29409 0.51124 0.26828 0.51121 0.26825 0.51394 0.28983 0.51394 0.28992 0.51220 0.24813 0.51218 0.24821 0.51114 0.27021 0.51075 0.27819 0.51076 0.27815 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 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.125939 0.136129 0.126138 0.120575 0.152888 0.121413 -0.179281 0.048947 -0.038823 0.093855 -0.364904 -0.349752 -0.390910 -0.355047 -0.298405 -0.692784 0.027703 0.240736 0.299806 -0.774327 -0.776620 0.193905 0.193981 0.192655 0.192720 0.220476 0.220538 0.196224 0.196136 0.239667 0.239610 0.218658 0.211057 0.211094 0.00000 -2.01791486e+00 2.54577338e-01 -2.82122551e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1290 0.6471 -0.0072 5.1697 -165.0390 -176.3201 -161.7632 -0.4675 -0.0050 0.1842 2.6684 -8.6127 5.9442 -0.4675 -0.0050 0.1842 -418.3744 -64.8535 2.2758 -124.1949 -12.6219 0.7135 -100.2387 -17.3009 0.9443 0.3628 -15292.0914 -4849.6502 -853.2582 21.7292 8.7425 -19.0394 27.3237 9.0482 26.0707 -3408.8515 -2605.1354 -942.4292 10.7064 3.9495 25.1789 0 -3425.3819956 7.708E-9 1.026E-4 1.983904,-6.4032977,4.4193937,-0.3475845,-0.0037272,0.1369734 C01 [X(C11H13Cl6N3O1)] -2.0179149 0.2545773 -0.0028212 @ -0.000015861 -0.000036233 0.000030195 -0.000027899 0.000043395 -0.000007687 -0.000021964 -0.000004504 -0.000038695 -0.000024481 0.000000936 -0.000022374 -0.000000370 -0.000072731 0.000003781 -0.000032365 -0.000012069 0.000053434 -0.000175083 -0.000214536 0.000034842 -0.000244381 0.000144192 0.000108784 -0.000120725 -0.000324059 -0.000141517 -0.000167665 -0.000040232 -0.000114194 0.000013537 -0.000004173 0.000002463 -0.000005301 -0.000005895 0.000005222 -0.000050014 0.000037299 -0.000012894 0.000047891 0.000071550 0.000006839 0.000050298 0.000132587 0.000001367 -0.000009215 -0.000041772 -0.000005252 0.000392864 0.000262681 -0.000107807 0.000242534 -0.000078394 -0.000172846 0.000205849 0.000182438 0.000478379 0.000048885 -0.000069163 -0.000090285 -0.000003229 0.000103189 -0.000006325 0.000005251 0.000014827 -0.000010759 -0.000000809 0.000016221 0.000013075 0.000001670 0.000003938 -0.000016565 -0.000007075 -0.000009353 0.000012287 0.000005993 -0.000028772 -0.000011191 0.000000158 -0.000034901 0.000017637 -0.000007704 -0.000001138 0.000000914 -0.000009952 -0.000015371 -0.000011636 -0.000027204 -0.000019476 -0.000007416 -0.000034632 -0.000028527 0.000006548 -0.000024797 0.000019353 0.000001882 -0.000007226 0.000008540 -0.000014282 0.000003023 0.000000154 0.000014076 402.8551999999999 AuxInfo=1/0/N:16,14,12,11,13,15,18,19,17,21,20,4,5,6,1,2,3,10,8,9,7/E:(7,8)(10,11)(12,13,14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,18.2,19.2,20.2/rA:34ClClClClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s13;s14;s7s8s9;s8s10;s9s10;s1s2s3s19;s4s5s6s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000035585 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H13Cl6N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.8551999999999 0 1 AuxInfo=1/0/N:16,14,12,11,13,15,18,19,17,21,20,4,5,6,1,2,3,10,8,9,7/E:(7,8)(10,11)(12,13,14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,18.2,19.2,20.2/rA:34ClClClClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s13;s14;s7s8s9;s8s10;s9s10;s1s2s3s19;s4s5s6s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2321.inp" -scrdir="/scratch/" chk=000035585-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 000035585 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 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000101 0.049572 0.009499 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.813542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2534.4680997502 284 628 284 105 105 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 0 402.8551999999999 AuxInfo=1/0/N:16,14,12,11,13,15,18,19,17,21,20,4,5,6,1,2,3,10,8,9,7/E:(7,8)(10,11)(12,13,14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,18.2,19.2,20.2/rA:34ClClClClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s13;s14;s7s8s9;s8s10;s9s10;s1s2s3s19;s4s5s6s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015497 0.000000 3.036179 3.015427 0.000000 5.836595 6.944593 4.964793 0.000000 6.959778 7.896013 6.954455 3.016076 0.000000 4.972873 6.948266 5.810007 3.037458 3.015464 0.000000 6.001886 5.036396 6.003394 5.945954 4.960146 5.960111 0.000000 5.156236 5.279658 5.152700 3.785131 2.935930 3.794908 2.301849 0.000000 3.793480 2.937252 3.795501 5.134036 5.274592 5.140021 2.355583 2.434720 0.000000 3.137220 4.074334 3.130689 3.128123 4.075148 3.121922 4.073773 2.421402 2.413657 0.000000 8.497457 6.451324 8.500115 9.658192 8.696140 9.677980 3.827882 6.125238 5.204611 7.519712 0.000000 9.999850 7.994837 10.003144 10.844770 9.617265 10.865735 4.996536 7.280004 6.652864 8.897676 1.545584 0.000000 7.779739 6.122220 7.782652 8.312031 7.178111 8.330258 2.426672 4.717431 4.238739 6.374004 1.547694 2.570449 0.000000 10.890191 8.656758 10.892466 12.189022 11.102733 12.211618 6.357873 8.659274 7.756582 10.094478 2.579352 1.545645 3.956694 0.000000 6.291223 4.675574 6.294710 7.200567 6.456655 7.215386 1.507813 3.691525 2.745594 4.991235 2.538166 3.920318 1.525490 5.117515 0.000000 12.366891 10.190060 12.370489 13.393980 12.108723 13.416537 7.569472 9.848507 9.159901 11.447914 3.957107 2.573415 5.143812 1.543840 6.457719 0.000000 4.847457 4.303719 4.847324 4.832702 4.304381 4.843051 1.351930 1.373060 1.371851 2.722427 4.972718 6.256658 3.697734 7.545450 2.453754 8.826354 0.000000 4.375775 5.102997 4.368884 2.762811 2.812522 2.764729 3.507748 1.351037 2.718377 1.367661 7.256752 8.500315 5.930081 9.823990 4.742471 11.073725 2.288795 0.000000 2.766103 2.816922 2.766239 4.354917 5.100322 4.353320 3.548963 2.727699 1.356332 1.357938 6.551987 8.008412 5.586510 9.092534 4.101288 10.508867 2.296786 2.292875 0.000000 1.862147 1.844877 1.862071 5.273256 6.491637 5.269053 4.842161 4.262665 2.487835 2.453653 7.283774 8.808011 6.573057 9.711134 5.047573 11.198382 3.718567 3.692194 1.535371 0.000000 5.290542 6.491613 5.279067 1.864820 1.837666 1.864177 4.785164 2.483419 4.252532 2.455893 8.605205 9.755651 7.198176 11.142664 6.140949 12.319846 3.712608 1.534778 3.685906 4.907680 0.000000 8.150907 6.142536 8.477677 9.958271 9.034065 9.703306 4.144763 6.371641 5.206658 7.558255 1.109812 2.178800 2.188165 2.806749 2.772508 4.244099 5.154465 7.418080 6.512295 7.108199 8.814211 0.000000 8.477316 6.144504 8.155033 9.677650 9.030590 9.972061 4.143867 6.369069 5.207725 7.557276 1.109802 2.178853 2.187926 2.805257 2.774296 4.244434 5.153536 7.415558 6.513149 7.109823 8.809952 1.777578 0.000000 10.197859 8.451022 10.462730 10.995804 9.498802 10.768457 5.106439 7.321152 6.918625 9.069751 2.181015 1.109740 2.797461 2.179923 4.211176 2.799264 6.399492 8.577993 8.263846 9.150695 9.760829 2.533378 3.094926 0.000000 10.459991 8.452672 10.202929 10.740828 9.493206 11.009329 5.104078 7.317141 6.918603 9.067774 2.181030 1.109735 2.795753 2.179905 4.211401 2.801184 6.397342 8.574235 8.263710 9.151603 9.755150 3.094901 2.534811 1.775934 0.000000 8.023163 6.698630 8.355722 8.499482 7.011687 8.194239 2.638027 4.772373 4.635667 6.602560 2.187516 2.809456 1.106377 4.253175 2.160043 5.270259 3.925874 6.031953 5.937415 7.016201 7.196690 2.544812 3.103637 2.579951 3.130136 0.000000 8.351556 6.696761 8.024499 8.166974 7.006818 8.509440 2.635136 4.767493 4.633921 6.598888 2.187421 2.811449 1.106363 4.253332 2.159954 5.272531 3.922542 6.026974 5.935370 7.014447 7.190048 3.103725 2.542620 3.136106 2.580302 1.779022 0.000000 10.872230 8.428860 10.622799 12.200773 11.362850 12.442589 6.549933 8.830064 7.755946 10.119387 2.806835 2.178848 4.245780 1.109158 5.236132 2.181722 7.662738 9.938517 9.061800 9.578960 11.297968 3.131174 2.575434 3.093893 2.532873 4.786953 4.443621 0.000000 10.617340 8.423718 10.869421 12.424033 11.366605 12.228397 6.550228 8.831850 7.753459 10.118874 2.804867 2.178897 4.245661 1.109164 5.233879 2.181809 7.662641 9.939946 9.059326 9.575041 11.301329 2.574913 3.125533 2.534694 3.093914 4.446224 4.786961 1.774946 0.000000 5.750735 4.210446 6.210469 7.516959 6.822245 7.158957 2.127120 4.003372 2.674737 4.966342 2.842126 4.277729 2.204072 5.315230 1.104824 6.712701 2.721444 4.899150 3.962656 4.731733 6.343272 2.622576 3.175961 4.461997 4.807317 2.536910 3.103545 5.498940 5.197398 0.000000 6.204739 4.205637 5.753513 7.139208 6.821671 7.524177 2.127049 4.001472 2.673226 4.963999 2.839476 4.277251 2.204061 5.312542 1.104850 6.712222 2.719952 4.896509 3.961155 4.729335 6.339575 3.168880 2.621468 4.806815 4.464726 3.103729 2.538793 5.196821 5.490947 1.794179 0.000000 13.037476 10.747305 13.040581 14.332811 13.139762 14.356123 8.507994 10.802810 9.959411 12.295109 4.776076 3.536683 6.085387 2.203053 7.312204 1.105239 9.726328 11.995806 11.293872 11.880576 13.283016 4.931964 4.931866 3.815516 3.817234 6.260739 6.262259 2.528992 2.528523 7.495021 7.493562 0.000000 12.558443 10.579053 12.776725 13.556547 12.056902 13.377194 7.681931 9.919056 9.389907 11.619130 4.279448 2.839961 5.300007 2.198181 6.674774 1.106321 8.966557 11.172667 10.739714 11.501515 12.364337 4.465452 4.808710 2.612489 3.163898 5.192436 5.493039 3.108204 2.548183 6.865387 7.095590 1.786786 0.000000 12.776294 10.583328 12.566651 13.351816 12.054367 13.575262 7.682473 9.918294 9.392506 11.620208 4.281248 2.840681 5.300886 2.198255 6.677166 1.106312 8.967362 11.172161 10.742328 11.505145 12.362109 4.810021 4.468933 3.161883 2.615365 5.489652 5.195661 2.547593 3.108300 7.098262 6.869618 1.786754 1.785688 0.000000 C11H13Cl6N3O 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 0 402.8551999999999 AuxInfo=1/0/N:16,14,12,11,13,15,18,19,17,21,20,4,5,6,1,2,3,10,8,9,7/E:(7,8)(10,11)(12,13,14,15,16,17)(19,20)/CRV:7.3,8.3,9.3,18.2,19.2,20.2/rA:34ClClClClClClON2N2N2CCCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s13;s14;s7s8s9;s8s10;s9s10;s1s2s3s19;s4s5s6s18;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2101312 0.0850631 0.0657864 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= 15576 NPrTT= 73627 LenC2= 11047 LenP2D= 31820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.03D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 259 259 259 259 259 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -3424.98843444877 -3423.64763083385 1.340803614911 -3425.22579835079 -1.578167516932 -3425.22110980937 0.004688541416 -3425.35351765026 -0.132407840887 -3425.37237890519 -0.018861254928 -3425.38104172858 -0.008662823389 -3425.38156726008 -0.000525531509 -3425.38161034791 -0.000043087822 -3425.38162206584 -0.000011717930 -3425.38198282823 -0.000360762398 -3425.38197823784 0.000004590393 -3425.38198448485 -0.000006247012 -3425.38198441998 0.000000064869 -3425.38198463584 -0.000000215858 -3425.38198466028 -0.000000024442 -3425.38198466078 -0.000000000499 -3425.38198466099 -0.000000000202 -3425.38198466108 -0.000000000092 -3425.38198466 19 3.414596042049e+03 -1.317661451074e+04 3.802168384284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769559. IVT= 264454 IEndB= 264454 NGot= 939524096 MDV= 120328958 LenX= 120328958 LenY= 120247861 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= 40470 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830515639. 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= 40470 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= 1.88D-14 1.00D-09 XBig12= 4.03D+02 7.71D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.65D+02 3.12D+00. 102 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.16D+00 2.28D-01. 102 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 5.17D-03 5.80D-03. 72 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.33D-06 2.15D-04. 28 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.17D-09 3.05D-06. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.37D-13 5.64D-08. 2 vectors produced by pass 7 Test12= 1.88D-14 1.00D-09 XBig12= 1.68D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.374 2.043 201.007 0.007 -0.003 158.882 430.340 21.794 353.506 0.072 -0.025 311.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2810.800S Fri May 5 13:15:00 2017 -100.73620 -100.73462 -100.73458 -100.73106 -100.73068 -100.73066 -18.84530 -14.06294 -14.06118 -14.05802 -10.09863 -10.09448 -10.07741 -10.04798 -10.04604 -9.97961 -9.91501 -9.90985 -9.90029 -9.89824 -9.88688 -9.21491 -9.21315 -9.21310 -9.20977 -9.20921 -9.20919 -7.04188 -7.04008 -7.04004 -7.03682 -7.03610 -7.03610 -7.02654 -7.02607 -7.02486 -7.02482 -7.02441 -7.02436 -7.02137 -7.02095 -7.02094 -7.02082 -7.02049 -7.02047 -1.04674 -0.98978 -0.90437 -0.88224 -0.85973 -0.85639 -0.77648 -0.77509 -0.77213 -0.77097 -0.75245 -0.71844 -0.70065 -0.68005 -0.65679 -0.61042 -0.58732 -0.56540 -0.56236 -0.54182 -0.52684 -0.51044 -0.48341 -0.47489 -0.45941 -0.45486 -0.44637 -0.43380 -0.43066 -0.42418 -0.41746 -0.40291 -0.38759 -0.37038 -0.36774 -0.36346 -0.35930 -0.34357 -0.33543 -0.33128 -0.32208 -0.31481 -0.31471 -0.30952 -0.30946 -0.30438 -0.30229 -0.29798 -0.29630 -0.29348 -0.28917 -0.28839 -0.28664 -0.28632 -0.28441 -0.27640 -0.27429 -0.27102 -0.25771 -0.25311 -0.14155 -0.12631 -0.10100 -0.09677 -0.05987 -0.04856 -0.04839 -0.02365 0.01743 0.03665 0.06275 0.07572 0.08798 0.09731 0.10020 0.12117 0.12668 0.12819 0.13222 0.13842 0.14218 0.15396 0.15895 0.16361 0.16980 0.17418 0.17940 0.17950 0.19692 0.19799 0.20053 0.20156 0.21869 0.23032 0.23844 0.24726 0.25240 0.26547 0.27037 0.27056 0.27588 0.28016 0.28985 0.29572 0.29761 0.30259 0.30718 0.31556 0.32206 0.32526 0.33662 0.34167 0.35072 0.35742 0.36588 0.36989 0.38240 0.42004 0.42301 0.42319 0.42572 0.43373 0.43494 0.44714 0.47232 0.47267 0.48347 0.49273 0.49780 0.50581 0.52959 0.53907 0.54749 0.55355 0.55934 0.56565 0.59172 0.60005 0.61315 0.61487 0.63156 0.64470 0.64870 0.66143 0.66228 0.68312 0.69104 0.70127 0.72319 0.72384 0.72912 0.74083 0.74467 0.75813 0.76848 0.77552 0.79531 0.79965 0.80332 0.81638 0.82900 0.86105 0.88326 0.89982 0.92045 0.92703 0.93425 0.95515 0.97187 0.98165 0.98426 0.99051 0.99130 0.99948 1.02849 1.06254 1.06794 1.07719 1.07997 1.09058 1.12488 1.12814 1.13974 1.14777 1.17277 1.17677 1.22247 1.22881 1.30436 1.35035 1.42017 1.43509 1.49265 1.71125 5.83717 5.84216 5.84557 5.84624 5.86251 5.86970 5.87316 5.87521 5.87997 5.88022 5.88582 5.88622 5.88662 5.89145 5.89157 5.89540 5.89730 5.90308 8.56182 8.64115 8.66298 8.69302 8.71900 8.74619 22.34770 22.39030 22.39281 22.46847 22.49452 22.51287 22.53259 22.58635 22.62947 22.65661 22.66448 31.42514 31.49510 31.50865 41.48745 217.43570 217.52546 217.54034 217.57052 217.60295 217.63473 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 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H H H H H H 0.125938 0.136146 0.126134 0.120571 0.152881 0.121420 -0.179277 0.048929 -0.038833 0.093831 -0.364908 -0.349748 -0.390912 -0.355051 -0.298408 -0.692782 0.027695 0.240776 0.299828 -0.774339 -0.776613 0.193907 0.193982 0.192655 0.192721 0.220476 0.220539 0.196224 0.196136 0.239666 0.239611 0.218657 0.211057 0.211094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C C C C 0.125938 0.136146 0.126134 0.120571 0.152881 0.121420 -0.179277 0.048929 -0.038833 0.093831 0.022980 0.035628 0.050103 0.037309 0.180869 -0.051974 0.027695 0.240776 0.299828 -0.774339 -0.776613 0.00000 -2.02106508e+00 2.28096976e-01 -1.97822540e-03 2.68374341e+02 2.04298672e+00 2.01007162e+02 7.46992512e-03 -3.21786968e-03 1.58882034e+02 -14.2360 -9.6197 -3.9353 -0.0025 -0.0023 -0.0021 1.8683 6.1965 24.1511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3068 -9.1564 23.9790 26.2883 54.7461 58.6412 74.1963 76.4701 93.6715 94.4718 116.0258 132.3065 146.6286 146.9079 154.3490 179.3636 198.4069 199.4641 219.6228 223.9281 229.1766 237.3698 252.4563 275.9484 279.9678 310.7108 319.3752 357.3252 377.9496 398.6415 426.5228 442.2870 550.3306 607.5423 616.7734 649.4264 655.8457 728.4091 737.0093 746.3834 749.4359 768.9376 775.5374 784.5728 797.6296 838.7933 876.9767 884.8380 892.4317 901.0038 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