Gaussian 09 GINC-KIMIK2033 CBGUSER 000278189 EM64L-G09RevD.01 25-Mar-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 214.11399999999992 0 1 AuxInfo=1/0/N:9,15,12,14,8,10,16,13,11,7,6,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s4s5;s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s14;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9094.inp" -scrdir="/scratch/" chk=000278189.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 000278189 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 15 15 10 11 8 24 12 26 13 11 13 14 14 16 16 28 29 9 10 17 11 18 19 12 21 20 22 23 15 25 16 27 1.4488 1.4436 1.4382 0.979 1.4309 0.9793 1.2154 1.489 1.4808 1.3983 1.3245 1.417 1.3779 1.0037 1.008 1.5334 1.551 1.1082 1.5365 1.1049 1.1106 1.5367 1.1102 1.1221 1.1044 1.1066 1.4271 1.1134 1.3857 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 12 11 11 13 14 16 16 28 2 2 2 9 9 10 8 8 8 11 11 18 1 1 1 8 8 12 1 1 1 5 5 9 3 3 3 10 10 22 4 4 5 5 5 6 13 13 16 6 6 7 1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 24 26 13 14 14 16 28 29 29 9 10 17 10 17 17 11 18 19 18 19 19 8 12 21 12 21 21 5 9 20 9 20 20 10 22 23 22 23 23 5 15 15 6 25 25 16 27 27 7 15 15 111.4569 110.8574 110.5912 118.3669 121.2541 120.2339 118.1846 120.9443 120.498 118.0044 105.6773 108.8059 109.2715 105.4824 114.0439 113.174 105.8306 111.5677 110.5519 110.7934 112.6915 105.5235 107.402 105.2353 106.4026 113.3175 111.7502 112.1499 107.4184 107.1464 104.541 113.0964 108.6441 115.3512 108.8523 111.3419 103.8935 111.2091 112.5172 108.8225 115.9342 129.6517 114.4054 123.6379 118.2253 118.1309 121.5754 115.756 122.6685 114.619 121.9612 123.4121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 11 11 11 10 10 10 24 24 24 26 26 26 13 13 13 14 14 14 11 11 14 14 11 11 13 13 16 16 14 14 28 28 29 29 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 8 8 8 18 18 18 19 19 19 1 1 1 8 8 8 21 21 21 4 4 5 5 13 13 27 27 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 10 10 10 11 11 11 8 8 8 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 8 12 21 5 9 20 9 10 17 10 22 23 1 9 20 1 9 20 4 15 4 15 6 25 6 25 5 25 7 15 6 15 6 15 11 18 19 11 18 19 11 18 19 1 12 21 1 12 21 1 12 21 1 5 20 1 5 20 1 5 20 3 22 23 3 22 23 3 22 23 16 27 16 27 6 7 6 7 6.0417 127.058 -113.7646 107.4072 -14.3991 -137.2827 161.2103 -85.9305 38.088 -80.4803 42.465 159.4321 112.5114 -129.4736 -0.0432 -63.1205 54.8945 -175.6751 5.403 -175.5654 -178.919 0.1126 175.7825 -5.1174 0.2314 179.3315 -0.4595 -179.5604 179.3722 0.3524 175.166 -5.8303 3.8663 -177.13 102.2424 -137.1699 -20.0702 -12.9187 107.6689 -135.2314 -137.7191 -17.1315 99.9682 -108.2308 135.9856 8.1065 4.7569 -111.0267 121.0942 130.0988 14.3153 -113.5638 16.7702 -101.4033 132.6782 -104.3199 137.5066 11.588 137.7056 19.5321 -106.3865 172.967 49.942 -72.4368 -69.9727 167.0024 44.6235 57.6986 -65.3264 172.2948 178.6605 -1.2643 -0.2084 179.8669 -0.0122 -178.9447 179.9072 0.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6813 LenP2D= 22871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.69D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00274 0.00319 0.00495 0.00601 0.00987 0.01146 0.01283 0.01860 0.01908 0.01941 0.01984 0.02059 0.02142 0.02838 0.03248 0.03338 0.03935 0.04318 0.04778 0.05017 0.05128 0.05343 0.05833 0.06124 0.06416 0.07014 0.07255 0.07526 0.08406 0.09070 0.11493 0.12633 0.14358 0.15156 0.15871 0.15985 0.16005 0.16022 0.16294 0.16493 0.17016 0.18423 0.21945 0.22288 0.22951 0.23799 0.24662 0.25019 0.25579 0.25683 0.27942 0.28933 0.29234 0.31514 0.31848 0.32265 0.32494 0.32649 0.32763 0.32816 0.33032 0.33102 0.33248 0.35325 0.36375 0.37432 0.38846 0.39891 0.41275 0.41927 0.43032 0.44099 0.46308 0.47344 0.47510 0.49524 0.51406 0.51693 0.59760 0.86513 RFO step: Lambda=-2.64302406D-07. 1 2 3 0.00159945 0.00000179 0.00000000 0.00000155 0.00000019 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.79418 2.81362 2.79198 1.87089 2.78327 1.87027 2.40256 2.78788 2.77898 2.60927 2.50881 2.65720 2.60309 1.91920 1.92331 2.91323 2.91945 2.08977 2.93734 2.08384 2.08032 2.91909 2.09298 2.08452 2.09209 2.08488 2.71808 2.07108 2.64958 2.06483 1.91117 1.91121 1.90858 2.04949 2.11566 2.11580 2.03655 2.12560 2.05638 2.10115 1.86552 1.95798 1.92133 1.80346 1.97458 1.93785 1.84948 1.92334 1.92968 1.91083 1.96517 1.88550 1.85318 1.91616 1.86038 1.96203 1.95132 1.91682 1.89817 1.85280 1.89753 2.02228 1.81673 1.97356 1.93301 1.95866 1.83515 1.90908 1.93599 1.89080 2.08756 2.21671 1.97888 2.17887 2.02769 2.07652 2.11397 2.03834 2.13086 1.97846 2.14226 2.16247 -0.39141 1.73370 -2.47427 2.28315 0.09594 -2.03235 3.10348 -1.21479 0.95249 -1.39380 0.74529 2.79704 1.97242 -2.22641 -0.04809 -1.09802 0.98633 -3.11854 0.07434 -3.07533 -3.13840 -0.00489 3.07722 -0.08111 0.00948 3.13433 -0.01098 -3.13540 -3.13564 0.00887 3.13580 -0.00875 0.00503 -3.13952 1.60936 -2.60817 -0.52497 -0.45918 1.60647 -2.59351 -2.55622 -0.49057 1.59263 -1.48109 2.70655 0.54118 0.52205 -1.57349 2.54433 2.64403 0.54849 -1.61688 0.23644 -1.87251 2.31549 -1.83750 2.33675 0.24155 2.34798 0.23904 -1.85615 3.04781 0.88014 -1.20450 -1.17670 2.93881 0.85417 1.00767 -1.16000 3.03855 3.13594 -0.01035 0.00315 3.14004 -0.00539 3.13943 3.14115 0.00279 0.00005 -0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00004 -0.00007 0.00001 0.00004 -0.00009 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00007 -0.00001 -0.00003 0.00002 0.00000 0.00009 0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00005 0.00000 -0.00007 0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00005 0.00004 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00002 0.00001 0.00007 -0.00002 0.00005 0.00002 -0.00006 0.00007 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00008 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00006 -0.00004 0.00000 0.00001 -0.00002 0.00012 0.00017 -0.00013 -0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00010 -0.00011 -0.00002 0.00000 0.00005 -0.00001 -0.00002 -0.00007 0.00011 -0.00014 0.00009 0.00001 -0.00015 0.00011 0.00013 -0.00011 0.00001 0.00002 -0.00009 -0.00011 0.00007 0.00008 0.00003 0.00002 0.00001 0.00016 -0.00023 -0.00009 0.00013 0.00001 0.00003 -0.00007 0.00003 0.00001 0.00009 -0.00009 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00012 -0.00028 -0.00012 -0.00008 -0.00005 -0.00005 -0.00085 -0.00085 -0.00096 0.00012 0.00012 0.00009 0.00036 0.00020 0.00030 0.00057 0.00041 0.00051 0.00083 0.00010 0.00062 -0.00010 -0.00066 0.00040 -0.00044 0.00062 0.00066 -0.00042 -0.00034 -0.00036 0.00005 0.00007 -0.00004 -0.00001 -0.00038 -0.00059 -0.00055 -0.00030 -0.00051 -0.00046 -0.00031 -0.00052 -0.00048 0.00016 0.00018 0.00022 0.00022 0.00025 0.00029 0.00027 0.00030 0.00034 0.00020 0.00035 0.00023 0.00036 0.00051 0.00039 0.00038 0.00054 0.00041 0.00140 0.00125 0.00121 0.00122 0.00107 0.00102 0.00117 0.00102 0.00098 -0.00042 -0.00047 0.00037 0.00032 -0.00016 -0.00019 -0.00010 -0.00013 0.00000 -0.00013 0.00004 -0.00009 0.00010 0.00005 0.00001 -0.00005 -0.00004 0.00002 -0.00007 0.00002 0.00001 0.00005 0.00002 -0.00009 0.00028 -0.00002 -0.00001 0.00007 -0.00003 0.00017 -0.00007 -0.00009 0.00007 -0.00006 0.00016 -0.00002 -0.00004 0.00003 -0.00014 -0.00006 0.00008 0.00013 -0.00011 -0.00004 0.00012 0.00003 0.00003 -0.00006 0.00013 -0.00001 0.00029 -0.00011 -0.00045 0.00012 -0.00002 -0.00036 0.00027 0.00028 -0.00014 -0.00004 0.00001 0.00021 -0.00063 0.00020 0.00006 0.00010 -0.00021 0.00015 0.00043 -0.00017 -0.00005 -0.00011 0.00000 -0.00024 0.00012 0.00008 0.00001 0.00003 0.00005 -0.00006 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00008 0.00007 0.00002 -0.00010 0.00008 -0.00030 0.00007 -0.00006 0.00003 0.00027 0.00008 -0.00369 -0.00376 -0.00339 0.00024 0.00017 0.00016 0.00088 0.00081 0.00051 0.00125 0.00117 0.00087 0.00042 0.00116 0.00005 0.00079 -0.00130 0.00024 -0.00093 0.00061 0.00038 -0.00120 -0.00006 0.00022 0.00055 0.00027 0.00007 -0.00021 -0.00004 0.00010 -0.00001 -0.00002 0.00011 0.00000 0.00014 0.00027 0.00016 0.00014 -0.00024 -0.00057 0.00022 -0.00016 -0.00049 -0.00031 -0.00069 -0.00103 -0.00010 0.00016 0.00045 0.00019 0.00045 0.00075 0.00014 0.00040 0.00070 -0.00073 -0.00048 -0.00058 -0.00046 -0.00020 -0.00030 -0.00016 0.00010 0.00000 0.00057 0.00047 -0.00023 -0.00033 -0.00027 0.00004 -0.00016 0.00015 0.00005 -0.00018 0.00006 -0.00009 0.00017 0.00003 0.00006 -0.00003 -0.00010 0.00009 -0.00008 0.00000 0.00002 0.00003 0.00002 -0.00006 0.00019 0.00000 -0.00002 0.00007 -0.00004 0.00015 -0.00007 -0.00007 0.00004 0.00000 0.00012 -0.00002 -0.00003 0.00001 -0.00002 0.00010 -0.00005 0.00008 -0.00006 -0.00006 0.00010 0.00001 0.00005 -0.00005 0.00023 -0.00013 0.00027 -0.00011 -0.00040 0.00011 -0.00003 -0.00043 0.00039 0.00014 -0.00005 -0.00003 -0.00014 0.00032 -0.00050 0.00009 0.00007 0.00012 -0.00030 0.00004 0.00050 -0.00009 -0.00002 -0.00009 0.00001 -0.00008 -0.00011 -0.00001 0.00015 0.00005 0.00008 -0.00013 0.00005 0.00000 0.00009 -0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00009 0.00009 -0.00042 -0.00022 -0.00018 -0.00004 0.00023 0.00003 -0.00454 -0.00460 -0.00436 0.00036 0.00030 0.00024 0.00124 0.00100 0.00081 0.00182 0.00158 0.00139 0.00126 0.00127 0.00068 0.00069 -0.00196 0.00064 -0.00136 0.00123 0.00104 -0.00162 -0.00039 -0.00014 0.00060 0.00034 0.00004 -0.00022 -0.00042 -0.00049 -0.00056 -0.00032 -0.00040 -0.00046 -0.00018 -0.00025 -0.00031 0.00030 -0.00005 -0.00034 0.00044 0.00009 -0.00020 -0.00004 -0.00039 -0.00068 0.00010 0.00051 0.00069 0.00055 0.00096 0.00114 0.00052 0.00094 0.00111 0.00067 0.00077 0.00063 0.00076 0.00086 0.00072 0.00101 0.00112 0.00097 0.00015 0.00000 0.00014 -0.00001 -0.00043 -0.00015 -0.00026 0.00002 2.79423 2.81344 2.79205 1.87080 2.78344 1.87030 2.40261 2.78785 2.77888 2.60935 2.50874 2.65720 2.60311 1.91923 1.92332 2.91317 2.91965 2.08977 2.93731 2.08391 2.08028 2.91924 2.09291 2.08445 2.09214 2.08488 2.71821 2.07107 2.64955 2.06485 1.91115 1.91131 1.90853 2.04957 2.11560 2.11574 2.03666 2.12561 2.05643 2.10110 1.86575 1.95785 1.92160 1.80335 1.97418 1.93795 1.84945 1.92291 1.93007 1.91097 1.96511 1.88547 1.85304 1.91648 1.85988 1.96212 1.95139 1.91695 1.89787 1.85284 1.89803 2.02219 1.81671 1.97347 1.93302 1.95858 1.83503 1.90907 1.93614 1.89085 2.08764 2.21658 1.97893 2.17887 2.02777 2.07646 2.11397 2.03828 2.13092 1.97846 2.14217 2.16256 -0.39183 1.73349 -2.47445 2.28310 0.09617 -2.03231 3.09894 -1.21939 0.94814 -1.39344 0.74558 2.79729 1.97366 -2.22541 -0.04728 -1.09620 0.98791 -3.11715 0.07560 -3.07406 -3.13773 -0.00420 3.07526 -0.08048 0.00812 3.13557 -0.00993 -3.13702 -3.13604 0.00873 3.13640 -0.00841 0.00507 -3.13974 1.60894 -2.60867 -0.52553 -0.45951 1.60607 -2.59398 -2.55640 -0.49082 1.59232 -1.48079 2.70650 0.54084 0.52250 -1.57340 2.54413 2.64399 0.54810 -1.61756 0.23653 -1.87199 2.31617 -1.83695 2.33771 0.24269 2.34850 0.23998 -1.85504 3.04848 0.88091 -1.20387 -1.17595 2.93967 0.85489 1.00868 -1.15889 3.03952 3.13610 -0.01035 0.00329 3.14003 -0.00582 3.13928 3.14089 0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000026 0.008067 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.589086e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 15 15 10 11 8 24 12 26 13 11 13 14 14 16 16 28 29 9 10 17 11 18 19 12 21 20 22 23 15 25 16 27 1.4786 1.4889 1.4775 0.99 1.4728 0.9897 1.2714 1.4753 1.4706 1.3808 1.3276 1.4061 1.3775 1.0156 1.0178 1.5416 1.5449 1.1059 1.5544 1.1027 1.1009 1.5447 1.1076 1.1031 1.1071 1.1033 1.4383 1.096 1.4021 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 8 12 11 11 13 14 16 16 28 2 2 2 9 9 10 8 8 8 11 11 18 1 1 1 8 8 12 1 1 1 5 5 9 3 3 3 10 10 22 4 4 5 5 5 6 13 13 16 6 6 7 1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 24 26 13 14 14 16 28 29 29 9 10 17 10 17 17 11 18 19 18 19 19 8 12 21 12 21 21 5 9 20 9 20 20 10 22 23 22 23 23 5 15 15 6 25 25 16 27 27 7 15 15 109.5021 109.5042 109.3534 117.4269 121.2182 121.2261 116.6859 121.7879 117.822 120.3872 106.8865 112.1838 110.0842 103.3305 113.1348 111.0304 105.9677 110.199 110.5624 109.4823 112.5958 108.0312 106.1796 109.7876 106.5918 112.4161 111.8024 109.8258 108.7572 106.1576 108.7204 115.868 104.0908 113.0767 110.7534 112.2229 105.1461 109.3821 110.924 108.3349 119.6086 127.0082 113.3813 124.8398 116.1778 118.9757 121.1216 116.7883 122.0896 113.3574 122.7422 123.9002 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 11 10 10 10 24 24 24 26 26 26 13 13 13 14 14 14 11 11 14 14 11 11 13 13 16 16 14 14 28 28 29 29 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 8 8 8 18 18 18 19 19 19 1 1 1 8 8 8 21 21 21 4 4 5 5 13 13 27 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 10 10 10 11 11 11 8 8 8 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 8 12 21 5 9 20 9 10 17 10 22 23 1 9 20 1 9 20 4 15 4 15 6 25 6 25 5 25 7 15 6 15 6 15 11 18 19 11 18 19 11 18 19 1 12 21 1 12 21 1 12 21 1 5 20 1 5 20 1 5 20 3 22 23 3 22 23 3 22 23 16 27 16 27 6 7 6 -22.4261 99.3337 -141.765 130.8146 5.497 -116.4449 177.8161 -69.6021 54.5738 -79.8586 42.7017 160.2587 113.0114 -127.564 -2.7554 -62.9121 56.5125 -178.6789 4.2596 -176.2034 -179.8172 -0.2803 176.3117 -4.6474 0.5433 179.5841 -0.6289 -179.6449 -179.6592 0.508 179.6683 -0.5011 0.2881 -179.8813 92.2097 -149.4372 -30.0785 -26.3092 92.0439 -148.5974 -146.4608 -28.1077 91.251 -84.8602 155.0741 31.0075 29.9114 -90.1542 145.7792 151.4917 31.426 -92.6406 13.5468 -107.2867 132.6676 -105.2809 133.8857 13.8399 134.5295 13.696 -106.3497 174.6267 50.4281 -69.0126 -67.4202 168.3812 48.9405 57.7353 -66.4633 174.096 179.6763 -0.5929 0.1804 179.9112 -0.3088 179.8761 179.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.11399999999992 AuxInfo=1/0/N:9,15,12,14,8,10,16,13,11,7,6,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s4s5;s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s14;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.306813 0.000000 3.634326 3.842102 0.000000 3.674411 5.681851 7.241781 0.000000 2.363867 3.568088 5.701849 2.289983 0.000000 4.177641 4.130980 6.914580 4.090330 2.400268 0.000000 6.148036 6.460357 9.165111 4.816827 4.143429 2.352224 0.000000 2.418432 1.438236 3.060876 5.144053 3.361195 4.700030 6.988031 0.000000 2.398495 2.368939 4.352086 3.936708 2.524481 4.341306 6.412092 1.533441 0.000000 1.448801 2.431546 2.414499 4.983159 3.291754 4.653391 6.869265 1.551025 2.454977 0.000000 1.443586 3.233000 4.653343 2.730739 1.488979 3.751266 5.629412 2.449066 1.536544 2.390207 0.000000 2.372858 3.672599 1.430893 5.931667 4.617034 6.140744 8.293287 2.579507 3.502793 1.536669 3.474459 0.000000 3.443545 5.027988 7.002635 1.215382 1.480778 2.883031 3.736183 4.768694 3.721619 4.620826 2.550467 5.799343 0.000000 2.973525 3.077606 5.747941 3.559983 1.398318 1.324455 3.564061 3.431025 3.069224 3.423231 2.516515 4.921770 2.496641 0.000000 4.554132 5.734018 8.019515 2.393186 2.444507 2.450834 2.433383 5.774647 4.860081 5.616681 3.810153 6.901977 1.427094 2.776045 0.000000 4.835695 5.373368 7.977097 3.612841 2.769608 1.416963 1.377867 5.742054 5.096238 5.624285 4.256398 7.037140 2.455122 2.352605 1.385681 0.000000 3.259115 2.085325 2.764216 6.024896 4.409164 5.781665 8.073284 1.108156 2.228040 2.233037 3.347061 2.641815 5.768617 4.526196 6.832011 6.831692 0.000000 3.036055 3.237432 4.621273 4.252168 3.368039 5.359834 7.318649 2.194964 1.104891 3.124420 2.187950 3.772931 4.326961 4.112183 5.578079 5.988869 2.410372 0.000000 3.280001 2.374646 5.222167 4.095798 2.603518 4.003512 5.993618 2.186447 1.110586 3.314507 2.216071 4.508986 3.719369 2.896171 4.655930 4.763282 2.847749 1.763802 0.000000 2.038758 4.291055 5.242992 2.217778 2.131788 4.528730 6.108965 3.341230 2.257571 3.199441 1.122129 3.934653 2.562491 3.422800 3.975377 4.740262 4.059615 2.418156 2.940165 0.000000 2.059098 2.454151 2.692146 5.440759 3.520088 4.300111 6.519313 2.216820 3.232066 1.110170 3.055855 2.209124 4.867870 3.248269 5.628287 5.396318 2.948517 4.071244 3.869535 3.975270 0.000000 2.555351 4.545767 2.101759 6.006575 4.906683 6.403162 8.406811 3.528447 4.275335 2.192940 3.873364 1.104402 5.927021 5.272039 6.989663 7.183714 3.727328 4.569403 5.300934 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13235 0.85936 0.94347 0.90521 1.13007 1.10712 1.19766 0.30043 0.29874 0.37017 1.13228 0.85953 0.93959 0.90881 1.15229 1.31585 0.99830 0.40306 0.50951 0.24404 1.13229 0.85957 0.94261 0.89134 1.17650 1.08432 1.20262 0.42868 0.29258 0.42077 1.13239 0.85930 0.96638 0.83403 1.29140 1.06065 1.07488 0.43849 0.35367 0.24738 1.15932 0.83088 0.83489 0.71967 0.96870 1.09145 0.99400 0.12200 0.37995 0.09248 1.15970 0.83040 0.88140 0.73522 0.90566 0.94619 1.09480 -0.10779 0.31741 0.32009 1.15904 0.83135 0.82018 0.73391 0.97212 1.16512 1.02648 0.17417 0.48378 0.25805 1.17444 0.81407 0.74921 0.55431 0.93348 0.88478 0.73792 0.20516 0.07663 0.02005 1.17424 0.81415 0.72655 0.63718 0.88138 0.89818 0.91260 0.12885 0.14823 0.17080 1.17448 0.81391 0.75400 0.52533 0.79856 0.91579 0.83824 0.01591 0.10091 0.11187 1.17448 0.81403 0.75317 0.56174 0.77829 0.76934 0.97583 0.01299 0.04787 0.19899 1.17440 0.81416 0.74768 0.62603 0.79305 0.95601 0.84713 0.08310 0.28052 0.09943 1.17449 0.81402 0.79492 0.17226 0.88087 0.79618 0.84654 0.01780 0.14337 0.07398 1.17448 0.81426 0.78614 0.44865 0.96196 0.75393 0.83510 0.07417 0.17564 0.14994 1.17416 0.81423 0.73595 0.50654 0.91655 0.88241 0.89783 0.20759 0.24379 0.09607 1.17447 0.81416 0.78064 0.25209 0.83370 0.79653 0.90064 -0.05982 0.17458 0.12185 0.51531 0.22398 0.51088 0.24416 0.50201 0.22084 0.49999 0.20615 0.51432 0.24653 0.51507 0.25478 0.51431 0.26281 0.49009 0.15549 0.49773 0.20389 0.49318 0.16094 0.51165 0.24934 0.50005 0.18494 0.49212 0.17904 1.2192 -1.8850 -3.4213 4.0921 -72.4697 -88.9082 -101.6237 3.3390 3.8315 0.5876 15.1975 -1.2410 -13.9565 3.3390 3.8315 0.5876 -183.4267 -34.7828 -33.4713 35.1383 -46.3377 -44.5475 25.7579 -24.3798 -8.0760 7.4381 -3541.1915 -470.1400 -846.9206 232.7095 3.8562 55.2878 -66.1071 -52.3853 -72.2705 -645.9200 -713.5481 -238.0633 38.0197 -6.6445 77.3829 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 0 214.11399999999992 AuxInfo=1/0/N:9,15,12,14,8,10,16,13,11,7,6,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s4s5;s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s14;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140741 0.000000 3.773411 4.182544 0.000000 3.769978 5.780316 7.077326 0.000000 2.409553 3.604398 5.894241 2.372021 0.000000 4.211358 4.234386 7.557118 4.174538 2.400730 0.000000 6.163206 6.552145 9.740467 4.871863 4.123336 2.326061 0.000000 2.417873 1.477454 3.078792 5.235445 3.464639 4.877253 7.129898 0.000000 2.433303 2.425419 4.122964 4.003774 2.567788 4.398549 6.443221 1.541614 0.000000 1.478618 2.508641 2.483501 5.073845 3.532098 5.102593 7.263251 1.544909 2.421070 0.000000 1.488905 3.185445 4.575448 2.787191 1.475285 3.735669 5.595206 2.472050 1.554372 2.423441 0.000000 2.473645 3.834057 1.472842 5.673346 4.664282 6.520460 8.590057 2.567672 3.240071 1.544717 3.314701 0.000000 3.471960 5.066419 7.040214 1.271379 1.470574 2.906450 3.758900 4.829818 3.728195 4.777095 2.517476 5.696684 0.000000 2.998859 3.162745 6.278024 3.625995 1.380764 1.327607 3.535700 3.601077 3.124066 3.836561 2.488884 5.234174 2.484835 0.000000 4.589345 5.808668 8.259914 2.426258 2.431102 2.464899 2.453125 5.878684 4.882468 5.881295 3.783007 6.953559 1.438348 2.760726 0.000000 4.860257 5.457967 8.456314 3.672008 2.750694 1.406131 1.377497 5.877257 5.126579 5.991356 4.224100 7.274289 2.473744 2.327336 1.402097 0.000000 3.346394 2.127894 2.660088 6.105136 4.499340 5.923973 8.178373 1.105860 2.222414 2.199061 3.402723 2.644629 5.812688 4.666424 6.907832 6.932830 0.000000 3.060828 3.334523 4.050677 4.232263 3.367431 5.386127 7.306782 2.183231 1.102720 2.938321 2.185264 3.234957 4.268159 4.137378 5.538263 5.972863 2.409006 0.000000 3.291940 2.469137 5.059333 4.219914 2.653913 4.051514 6.037886 2.186457 1.100857 3.344559 2.223262 4.297818 3.766815 2.935741 4.710494 4.806687 2.779371 1.783084 0.000000 2.118459 4.232740 4.950284 2.167082 2.045884 4.445657 5.998842 3.328277 2.230914 3.128985 1.103080 3.589972 2.433290 3.333788 3.858319 4.629654 4.094913 2.367615 2.906930 0.000000 2.085249 2.615015 2.723046 5.828572 4.096985 5.233989 7.412439 2.210077 3.347052 1.107559 3.269512 2.184801 5.383810 4.095518 6.322295 6.240678 2.785294 3.986040 4.120506 4.060271 0.000000 2.645030 4.663074 2.151348 5.732580 4.976855 6.836975 8.770806 3.508338 4.044005 2.178730 3.722292 1.107087 5.844475 5.617629 7.080549 7.477910 3.726468 4.066974 5.123778 3.834617 2.557547 0.000000 2.814392 4.192264 2.058058 5.333345 4.646103 6.735479 8.730415 2.749224 2.966333 2.195592 3.183892 1.103270 5.541065 5.422100 6.895579 7.371595 2.705921 2.606797 4.034264 3.206642 3.104813 1.792007 0.000000 3.673686 0.990031 4.050753 6.662039 4.469756 4.911219 7.226732 2.034643 3.299525 2.775825 4.013470 3.995261 5.940286 3.932981 6.642020 6.202991 2.369013 4.113319 3.427446 5.049924 2.534233 4.799067 4.532531 0.000000 2.872140 2.170079 5.642906 4.478092 2.107807 2.091273 4.415730 2.900363 2.855930 3.293226 2.645110 4.793157 3.452765 1.095970 3.856112 3.332720 3.928296 3.953534 2.694137 3.684549 3.412145 5.298949 5.101386 2.871716 0.000000 4.099064 4.523924 0.989705 7.626303 6.347808 7.833538 10.013406 3.645332 4.830241 2.827982 5.129894 2.028525 7.517113 6.612375 8.665201 8.778097 3.344936 4.902277 5.748911 5.569206 2.681572 2.332818 2.870941 4.218821 5.931169 0.000000 5.485227 6.882661 9.160916 2.696400 3.424736 3.459775 2.759458 6.882313 5.803555 6.834605 4.667067 7.805811 2.163194 3.853352 1.092662 2.188044 7.890724 6.350636 5.641175 4.544534 7.307089 7.859297 7.683431 7.725561 4.948773 9.580165 0.000000 6.870434 7.484455 10.528410 5.090135 4.787752 3.277367 1.015598 7.971994 7.180539 8.057646 6.252569 9.316127 4.137606 4.402599 2.711224 2.098295 9.021462 7.971810 6.791470 6.513022 8.254565 9.440106 9.401826 8.188389 5.347311 10.820173 2.597799 0.000000 6.530702 6.533105 9.962543 5.717396 4.630047 2.441481 1.017771 7.302858 6.783562 7.497735 6.067344 8.910082 4.533342 3.764537 3.346690 2.059620 8.332220 7.722562 6.321112 6.612255 7.528622 9.135431 9.135207 7.114215 4.454373 10.180330 3.764514 1.764375 0.000000 1.1791462 0.2788654 0.2462384 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6765 LenP2D= 22678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.66D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -814.566500399508 -814.649182297351 -0.082681897843 -814.742440977953 -0.093258680602 -814.103528193309 0.638912784645 -814.833777356456 -0.730249163147 -814.875433684182 -0.041656327726 -814.885094066444 -0.009660382262 -814.885724884489 -0.000630818045 -814.885786251345 -0.000061366856 -814.885798685888 -0.000012434543 -814.886032455068 -0.000233769180 -814.886032465846 -0.000000010778 -814.886032623543 -0.000000157697 -814.886033058886 -0.000000435343 -814.886033072961 -0.000000014074 -814.886033073472 -0.000000000512 -814.886033073563 -0.000000000090 -814.886033073546 0.000000000017 -814.886033073573 -0.000000000026 -814.886033074 19 8.118344626816e+02 -4.217070848177e+03 1.435794899203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.79679356e-01 -7.41635296e-01 -1.34604294e+00 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001960386 -0.007388147 0.013746945 -0.009298695 0.002494910 -0.025698653 0.024795751 -0.001240157 -0.014926922 -0.000084603 0.033402126 0.073431852 -0.007463990 -0.002657153 -0.017049118 -0.010818168 -0.003110334 -0.003681813 0.006072359 -0.000453758 0.001136937 0.003953441 -0.003476445 0.001863950 0.001702593 0.016575519 0.004940242 0.010446483 -0.001140010 0.013482665 -0.014066510 0.001985162 0.010324861 -0.004055829 0.002567803 0.003890059 0.013360255 -0.023606592 -0.056556421 0.005170700 0.003696177 0.009695085 -0.004368597 0.001334308 0.005914294 0.009595315 -0.003478888 -0.013087948 -0.001159986 -0.001676541 0.005105164 0.000723962 -0.003385398 0.002262057 0.002866232 -0.005498840 0.002886754 -0.007546077 0.000890217 -0.016508518 0.007421100 0.001448564 -0.003763145 -0.004410645 0.000505988 0.002605844 -0.007322641 0.000106792 0.000807162 0.005386412 -0.004366039 -0.005129601 -0.009028971 0.003677380 0.006836817 -0.000282346 -0.007348216 -0.003201774 -0.005062851 0.000496331 0.001877369 -0.009707935 0.002228973 0.006773418 0.005143630 -0.002583734 -0.007977565 0.073431852 0.013295978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.903750383290 -814.903783759054 -0.000033375763 -814.903783527607 0.000000231446 -814.903784077132 -0.000000549525 -814.903784115845 -0.000000038713 -814.903784153289 -0.000000037444 -814.903784153914 -0.000000000625 -814.903784153946 -0.000000000032 -814.903784153976 -0.000000000030 -814.903784154 9 8.112779552783e+02 -4.190372947942e+03 1.422715808618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782522 -18.780231 -18.777350 -18.719617 -14.050646 -14.021189 -13.998482 -9.993231 -9.991926 -9.988630 -9.974447 -9.974077 -9.966887 -9.959632 -9.920265 -9.896060 -0.968400 -0.946013 -0.944812 -0.933387 -0.901202 -0.859692 -0.806878 -0.728191 -0.708057 -0.693725 -0.635947 -0.603678 -0.581771 -0.556831 -0.551164 -0.509485 -0.499916 -0.478165 -0.470227 -0.465030 -0.445307 -0.436299 -0.422175 -0.410292 -0.404394 -0.397819 -0.382578 -0.376636 -0.353975 -0.347170 -0.339193 -0.334024 -0.328869 -0.305071 -0.300664 -0.298111 -0.290820 -0.253979 -0.243580 -0.229523 -0.221569 -0.213954 -0.195091 -0.186267 -0.062569 -0.024716 0.011714 0.022598 0.050751 0.058671 0.071824 0.077675 0.084675 0.093899 0.102419 0.104656 0.117717 0.119944 0.126661 0.131999 0.140943 0.152832 0.162425 0.170881 0.174818 0.188475 0.199413 0.205522 0.208991 0.220940 0.226699 0.237799 0.256828 0.263646 0.264533 0.274073 0.291361 0.303018 0.306413 0.314238 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2.411684 2.561770 2.473867 2.145786 2.062007 2.092659 1.748943 1.698741 1.752454 1.724955 1.626475 1.752352 1.624865 1.599349 1.431864 1.447911 1.574314 1.422164 1.517882 1.512627 1.626116 1.497268 1.397506 1.396779 1.273116 1.430718 1.391369 1.520234 1.667355 1.694887 1.915434 1.620640 1.976176 2.023422 1.821129 1.932570 2.259909 2.259655 2.063124 1.930731 2.155478 2.419819 1.729671 1.752627 2.101492 1.700069 1.539971 1.745981 1.384141 1.738187 1.825917 1.744191 1.530518 1.517438 1.535144 1.730381 1.841753 1.624572 1.710650 1.901026 1.548433 1.685014 1.790608 1.633153 1.731413 1.602073 1.595019 1.679254 1.645900 1.590161 1.910721 1.760290 1.475557 1.698524 1.516163 1.831645 1.536895 1.597726 1.865749 1.781017 1.762901 1.727585 1.691283 2.013393 2.127725 1.633610 2.076272 1.879121 2.354083 2.283342 2.643060 2.611115 1.989831 2.126124 1.808557 2.223620 1.971383 1.824857 1.726276 2.580353 1.928765 2.041976 3.021597 2.500365 2.124728 2.510184 2.163574 2.472508 2.280301 2.311106 2.303703 2.482109 2.614836 2.670657 2.622462 2.552926 2.645552 2.919195 2.945587 2.773621 2.967479 2.957062 2.860684 2.899715 2.905367 2.962441 2.910740 2.858481 2.895980 2.932459 2.825821 2.949131 2.827394 2.707948 2.712727 2.882183 2.620611 2.733635 2.913270 2.781222 2.984037 3.117837 2.751597 3.137918 2.948281 3.608956 3.183818 3.772551 3.826884 4.697957 4.985747 5.054961 5.198440 57.404963 57.413268 57.402071 57.405952 57.399504 57.400900 57.387741 57.376014 57.390672 80.070844 80.075018 80.070961 105.852712 105.849087 105.843578 105.843470 8.112779552783D+02 PT2824.700S 2018-03-25T17:35:40.000+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 O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.244576 -0.463256 -0.431284 -0.258560 -0.193349 -0.083068 -0.624214 -0.150051 -0.492154 -0.048996 -0.086718 -0.421508 0.285562 -0.174268 -0.475102 0.211143 0.260712 0.244959 0.277151 0.293857 0.239158 0.230144 0.222884 0.354412 0.298380 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78252 -18.78023 -18.77735 -18.71962 -14.05065 -14.02119 -13.99848 -9.99323 -9.99193 -9.98863 -9.97445 -9.97408 -9.96689 -9.95963 -9.92027 -9.89606 -0.96840 -0.94601 -0.94481 -0.93339 -0.90120 -0.85969 -0.80688 -0.72819 -0.70806 -0.69372 -0.63595 -0.60368 -0.58177 -0.55683 -0.55116 -0.50948 -0.49992 -0.47816 -0.47023 -0.46503 -0.44531 -0.43630 -0.42217 -0.41029 -0.40439 -0.39782 -0.38258 -0.37664 -0.35397 -0.34717 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85928 0.94954 0.92125 1.03587 1.07502 1.28475 0.25538 0.31284 0.43097 1.13235 0.85947 0.94336 0.92291 1.16811 1.25513 1.01454 0.42443 0.46052 0.28392 1.13237 0.85950 0.94707 0.90803 1.06920 1.08964 1.27362 0.35348 0.31854 0.48819 1.13251 0.85921 0.97052 0.86068 1.28484 1.06027 1.03580 0.44742 0.39076 0.25484 1.15927 0.83093 0.83378 0.70609 0.97021 1.10804 0.99279 0.11141 0.40509 0.05846 1.15972 0.83037 0.88444 0.73625 0.91474 0.92314 1.10614 -0.09840 0.31476 0.30894 1.15906 0.83134 0.81966 0.74116 0.96429 1.18375 1.00546 0.17238 0.51270 0.23900 1.17447 0.81408 0.74582 0.56148 0.91901 0.88481 0.73728 0.18063 0.07929 0.02164 1.17425 0.81416 0.72632 0.64476 0.87842 0.89724 0.90963 0.14159 0.14883 0.17851 1.17450 0.81395 0.75154 0.53029 0.74734 0.92398 0.86909 0.01964 0.13543 0.11874 1.17448 0.81402 0.75064 0.56802 0.77870 0.74807 0.99282 -0.00395 0.04885 0.17835 1.17443 0.81421 0.74631 0.62002 0.72274 0.97786 0.88100 0.04830 0.28503 0.11405 1.17455 0.81408 0.79266 0.19583 0.88185 0.77280 0.83522 0.03068 0.16684 0.05332 1.17445 0.81424 0.78795 0.44712 0.96266 0.74398 0.85600 0.08908 0.17481 0.15215 1.17419 0.81424 0.73600 0.51871 0.90968 0.87447 0.89221 0.19250 0.26830 0.07970 1.17448 0.81416 0.78173 0.25749 0.83578 0.78086 0.91271 -0.07285 0.18696 0.10680 0.51337 0.22844 0.51157 0.24133 0.50665 0.21639 0.50811 0.21048 0.51600 0.24706 0.51250 0.25526 0.51605 0.25693 0.48705 0.16683 0.50400 0.18371 0.48919 0.16623 0.50836 0.25327 0.49313 0.18805 0.48677 0.18067 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 O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.257337 -0.464745 -0.439662 -0.296832 -0.176083 -0.080080 -0.628800 -0.118510 -0.513715 -0.084516 -0.049996 -0.383949 0.282195 -0.202433 -0.460008 0.221871 0.258182 0.247096 0.276964 0.281414 0.236941 0.232243 0.227023 0.346114 0.312286 0.344588 0.238368 0.318816 0.332564 0.00000 5.35398871e-01 -6.62844432e-01 -1.39064663e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3608 -1.6848 -3.5347 4.1454 -66.7188 -91.4198 -102.7636 -5.3134 3.5321 0.9562 20.2486 -4.4524 -15.7962 -5.3134 3.5321 0.9562 -175.7838 -18.5696 -31.6760 37.0209 -61.6971 -49.6031 25.7635 -23.7073 -2.1188 8.8735 -3562.7575 -351.6473 -933.5338 -41.2648 -73.5761 84.9224 -36.9712 -73.6960 -30.4023 -680.0276 -783.4673 -220.7065 24.1083 -25.9345 55.8679 0 -814.9037842 9.125E-9 4.577E-5 15.0543581,-3.3102772,-11.7440809,-3.9503548,2.6260285,0.7109403 C01 [X(C9H13N3O4)] 0.5353989 -0.6628444 -1.3906466 @ -0.000115770 -0.000019749 -0.000053637 -0.000008901 -0.000067634 -0.000017954 0.000012883 0.000024728 0.000015966 -0.000024922 0.000014546 -0.000038411 0.000090860 -0.000007289 0.000029720 0.000100653 -0.000024974 0.000056371 0.000048814 -0.000020206 0.000001095 -0.000009800 -0.000005418 -0.000071276 -0.000039802 -0.000012689 0.000008766 0.000033009 -0.000013780 0.000014528 0.000025867 -0.000048627 0.000061090 0.000066249 0.000012498 0.000003066 0.000090760 -0.000014975 0.000100601 -0.000090385 0.000167228 -0.000122012 -0.000058711 -0.000010330 -0.000100017 -0.000037278 -0.000007771 0.000029894 -0.000004585 0.000038112 0.000045037 0.000054856 0.000014660 -0.000018239 -0.000008315 0.000007071 0.000032226 -0.000008668 0.000027344 -0.000036913 -0.000049770 -0.000013282 0.000027561 -0.000016587 -0.000029728 0.000004670 0.000010821 -0.000003439 0.000001766 -0.000015350 0.000033876 0.000011412 0.000004139 -0.000072839 0.000012121 -0.000007019 -0.000021126 -0.000003791 0.000001374 0.000018199 0.000023114 -0.000033007 0.000031763 0.000000231 -0.000011417 0.000003829 -0.000016982 214.11399999999992 AuxInfo=1/0/N:9,15,12,14,8,10,16,13,11,7,6,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s4s5;s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s14;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278189 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:9,15,12,14,8,10,16,13,11,7,6,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s4s5;s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s14;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9892.inp" -scrdir="/scratch/" chk=000278189-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 000278189 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000078 0.094446 0.027142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.4753964720 186 436 186 60 60 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 29 29 29 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 0 214.11399999999992 AuxInfo=1/0/N:9,15,12,14,8,10,16,13,11,7,6,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s4s5;s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s14;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140740 0.000000 3.773411 4.182544 0.000000 3.769979 5.780316 7.077326 0.000000 2.409552 3.604398 5.894241 2.372021 0.000000 4.211358 4.234386 7.557118 4.174538 2.400731 0.000000 6.163205 6.552145 9.740466 4.871862 4.123335 2.326061 0.000000 2.417873 1.477454 3.078792 5.235446 3.464639 4.877253 7.129898 0.000000 2.433303 2.425419 4.122963 4.003775 2.567788 4.398549 6.443221 1.541613 0.000000 1.478617 2.508641 2.483502 5.073845 3.532098 5.102592 7.263251 1.544908 2.421069 0.000000 1.488905 3.185445 4.575448 2.787191 1.475285 3.735669 5.595205 2.472050 1.554372 2.423440 0.000000 2.473645 3.834057 1.472842 5.673346 4.664282 6.520460 8.590057 2.567672 3.240070 1.544717 3.314701 0.000000 3.471960 5.066420 7.040214 1.271380 1.470573 2.906450 3.758899 4.829818 3.728196 4.777094 2.517476 5.696685 0.000000 2.998858 3.162745 6.278024 3.625995 1.380764 1.327607 3.535700 3.601078 3.124066 3.836560 2.488884 5.234174 2.484835 0.000000 4.589345 5.808668 8.259914 2.426258 2.431102 2.464900 2.453125 5.878685 4.882469 5.881295 3.783007 6.953560 1.438348 2.760726 0.000000 4.860256 5.457966 8.456313 3.672008 2.750694 1.406131 1.377497 5.877257 5.126578 5.991355 4.224100 7.274289 2.473743 2.327336 1.402097 0.000000 3.346394 2.127895 2.660088 6.105137 4.499341 5.923973 8.178373 1.105860 2.222414 2.199061 3.402724 2.644629 5.812689 4.666424 6.907833 6.932830 0.000000 3.060829 3.334524 4.050677 4.232264 3.367431 5.386128 7.306782 2.183231 1.102720 2.938320 2.185264 3.234957 4.268160 4.137378 5.538264 5.972862 2.409006 0.000000 3.291940 2.469137 5.059332 4.219914 2.653913 4.051514 6.037886 2.186456 1.100856 3.344558 2.223262 4.297817 3.766816 2.935741 4.710495 4.806687 2.779371 1.783083 0.000000 2.118460 4.232740 4.950284 2.167082 2.045884 4.445658 5.998842 3.328278 2.230914 3.128985 1.103080 3.589972 2.433291 3.333788 3.858319 4.629654 4.094914 2.367616 2.906930 0.000000 2.085249 2.615015 2.723046 5.828572 4.096985 5.233989 7.412439 2.210077 3.347052 1.107559 3.269512 2.184801 5.383810 4.095518 6.322295 6.240677 2.785294 3.986040 4.120506 4.060271 0.000000 2.645030 4.663074 2.151347 5.732581 4.976855 6.836975 8.770806 3.508337 4.044005 2.178730 3.722292 1.107087 5.844476 5.617629 7.080550 7.477910 3.726468 4.066974 5.123777 3.834618 2.557546 0.000000 2.814393 4.192264 2.058059 5.333345 4.646103 6.735479 8.730415 2.749224 2.966333 2.195592 3.183892 1.103271 5.541066 5.422100 6.895579 7.371594 2.705922 2.606797 4.034263 3.206642 3.104813 1.792007 0.000000 3.673686 0.990031 4.050752 6.662040 4.469756 4.911219 7.226732 2.034642 3.299524 2.775825 4.013470 3.995261 5.940286 3.932981 6.642020 6.202991 2.369013 4.113318 3.427445 5.049925 2.534234 4.799066 4.532531 0.000000 2.872139 2.170079 5.642905 4.478092 2.107807 2.091273 4.415730 2.900363 2.855930 3.293226 2.645110 4.793157 3.452764 1.095970 3.856112 3.332720 3.928297 3.953534 2.694137 3.684549 3.412144 5.298949 5.101385 2.871717 0.000000 4.099064 4.523925 0.989705 7.626304 6.347809 7.833538 10.013406 3.645332 4.830241 2.827983 5.129895 2.028525 7.517113 6.612375 8.665201 8.778097 3.344937 4.902277 5.748911 5.569207 2.681572 2.332817 2.870942 4.218821 5.931169 0.000000 5.485228 6.882661 9.160916 2.696400 3.424736 3.459775 2.759458 6.882313 5.803555 6.834605 4.667067 7.805811 2.163193 3.853352 1.092662 2.188045 7.890725 6.350636 5.641175 4.544534 7.307090 7.859298 7.683431 7.725561 4.948773 9.580166 0.000000 6.870434 7.484454 10.528410 5.090134 4.787751 3.277367 1.015598 7.971994 7.180539 8.057645 6.252569 9.316127 4.137605 4.402599 2.711224 2.098295 9.021463 7.971810 6.791470 6.513022 8.254565 9.440106 9.401826 8.188389 5.347311 10.820173 2.597799 0.000000 6.530702 6.533106 9.962543 5.717396 4.630047 2.441481 1.017771 7.302859 6.783563 7.497735 6.067345 8.910082 4.533342 3.764537 3.346690 2.059620 8.332221 7.722562 6.321112 6.612255 7.528622 9.135431 9.135207 7.114216 4.454373 10.180331 3.764514 1.764375 0.000000 C9H13N3O4 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 0 214.11399999999992 AuxInfo=1/0/N:9,15,12,14,8,10,16,13,11,7,6,5,3,2,4,1/CRV:2.3,4.3,7.3,8.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s4s5;s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s14;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1791461 0.2788654 0.2462384 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= 7503 NPrTT= 38601 LenC2= 6765 LenP2D= 22678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.66D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -814.590261500812 -814.618664695138 -0.028403194326 -814.612593713680 0.006070981457 -814.418191464637 0.194402249043 -814.893338754009 -0.475147289372 -814.898760710375 -0.005421956366 -814.902949629622 -0.004188919247 -814.903562356866 -0.000612727244 -814.903601719706 -0.000039362840 -814.903609142713 -0.000007423007 -814.903812568794 -0.000203426081 -814.903809185713 0.000003383081 -814.903813413695 -0.000004227982 -814.903813386434 0.000000027261 -814.903813462734 -0.000000076300 -814.903813466214 -0.000000003480 -814.903813466308 -0.000000000095 -814.903813466391 -0.000000000083 -814.903813466406 -0.000000000015 -814.903813466 19 8.112777680300e+02 -4.190372753856e+03 1.422715775888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510289. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.62D+02 8.27D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 8.20D+01 1.57D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 4.29D-01 6.76D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 2.99D-04 2.70D-03. 62 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 7.03D-08 3.50D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 6.86D-12 2.64D-07. 1 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 9.44D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.809 -8.691 131.615 -5.230 9.661 83.730 285.324 -40.768 289.440 -19.359 32.470 138.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1596.300S 2018-03-25T17:42:25.000+02:00 -18.78251 -18.78024 -18.77736 -18.71962 -14.05065 -14.02119 -13.99848 -9.99322 -9.99192 -9.98863 -9.97445 -9.97409 -9.96690 -9.95964 -9.92026 -9.89605 -0.96840 -0.94601 -0.94482 -0.93339 -0.90120 -0.85969 -0.80688 -0.72819 -0.70806 -0.69372 -0.63595 -0.60368 -0.58177 -0.55683 -0.55117 -0.50948 -0.49992 -0.47816 -0.47023 -0.46503 -0.44531 -0.43630 -0.42217 -0.41029 -0.40439 -0.39782 -0.38258 -0.37663 -0.35397 -0.34717 -0.33919 -0.33402 -0.32887 -0.30507 -0.30066 -0.29811 -0.29082 -0.25399 -0.24357 -0.22953 -0.22157 -0.21396 -0.19509 -0.18626 -0.06256 -0.02471 0.01170 0.02259 0.05074 0.05867 0.07182 0.07766 0.08467 0.09391 0.10242 0.10465 0.11771 0.11995 0.12666 0.13200 0.14095 0.15284 0.16242 0.17089 0.17481 0.18847 0.19942 0.20553 0.20902 0.22095 0.22670 0.23781 0.25683 0.26366 0.26454 0.27407 0.29139 0.30305 0.30641 0.31422 0.32203 0.32708 0.33536 0.34021 0.34781 0.35902 0.36249 0.37521 0.39067 0.39565 0.40612 0.41467 0.41619 0.42846 0.43668 0.45587 0.46244 0.46806 0.47802 0.49145 0.50512 0.52186 0.53426 0.55118 0.56824 0.59906 0.61807 0.62414 0.64007 0.67255 0.68060 0.70990 0.72897 0.74841 0.75729 0.77197 0.78725 0.80620 0.81840 0.82558 0.84867 0.85172 0.86275 0.87772 0.90875 0.92709 0.93279 0.94445 0.96336 0.97500 0.98622 0.99472 1.00861 1.02275 1.06670 1.07502 1.08638 1.11321 1.12546 1.15802 1.16266 1.20646 1.23026 1.29399 1.29811 1.33632 1.37283 1.44118 1.47427 1.48426 1.61288 1.71149 1.73256 1.78239 22.32895 22.41418 22.46798 22.50784 22.52440 22.56448 22.61077 22.64556 22.69311 31.46471 31.48569 31.54196 41.45166 41.49848 41.54371 41.58278 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 O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.257227 -0.464677 -0.439636 -0.296886 -0.176188 -0.080122 -0.628811 -0.118771 -0.513515 -0.084921 -0.049964 -0.383889 0.282356 -0.202472 -0.459880 0.221897 0.258295 0.247073 0.276944 0.281396 0.237030 0.232263 0.227056 0.346111 0.312253 0.344594 0.238305 0.318823 0.332561 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 O O O O N N N C C C C C C C C C -0.257227 -0.118567 -0.095041 -0.296886 -0.176188 -0.080122 0.022573 0.139525 0.010503 0.152110 0.231432 0.075430 0.282356 0.109780 -0.221575 0.221897 0.00000 -4.92571193e-01 -1.49538793e+00 -4.25862491e-01 1.81808519e+02 -8.69068770e+00 1.31615341e+02 -5.23040443e+00 9.66072527e+00 8.37296261e+01 -4.7801 -0.0009 -0.0009 -0.0005 5.7282 10.8599 39.8111 45.8115 59.5735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4807 45.6996 59.5219 96.9473 132.9766 150.6584 174.8574 175.8005 215.9518 243.4348 259.1635 284.5380 313.0332 343.0145 377.9724 392.0168 434.0559 446.6076 465.9614 487.9618 507.5971 517.5062 527.8990 588.4956 686.6499 698.9156 714.6300 732.0245 746.3356 766.8026 825.5149 831.2753 867.3656 869.3177 903.6608 944.9123 956.7371 970.4379 985.9262 1006.0333 1034.6808 1046.5986 1051.6482 1069.3266 1122.4119 1136.5215 1162.9058 1181.3709 1206.1870 1244.6162 1255.8895 1271.2379 1272.5488 1294.7177 1315.9785 1321.7786 1334.0128 1365.0547 1371.1825 1378.2813 1421.0354 1441.7463 1453.7159 1470.2408 1544.1894 1570.1687 1622.3839 1656.1164 3005.4190 3007.6433 3024.8512 3042.4149 3055.5331 3084.5091 3111.6012 3128.9393 3175.6033 3552.8631 3571.3164 3575.8090 3708.3221 6.0531 5.1575 6.4882 4.0986 4.0453 5.8512 5.4075 4.6685 4.3286 4.7808 2.2419 1.2871 1.2355 3.4511 3.2805 3.5738 1.9747 1.5850 2.9595 3.0041 2.6531 2.0131 4.6718 6.5111 10.3480 4.2573 4.8471 3.3119 4.7118 5.7323 1.7733 3.0653 2.8256 3.6894 3.6487 3.0038 3.7571 1.3866 3.9501 2.8157 1.5090 2.9148 1.8273 2.2272 2.6890 1.3392 1.2632 1.6111 2.1815 2.0159 1.6527 2.4552 1.3604 1.2991 1.4230 1.2795 1.3442 1.2300 1.6544 1.4836 1.4049 2.7189 1.0901 1.0815 4.0603 3.0512 1.6714 8.3449 1.0616 1.0866 1.0822 1.0701 1.0846 1.1042 1.1025 1.0971 1.0923 1.0449 1.0662 1.0667 1.1048 0.0056 0.0063 0.0135 0.0227 0.0421 0.0782 0.0974 0.0850 0.1189 0.1669 0.0887 0.0614 0.0713 0.2392 0.2761 0.3236 0.2192 0.1863 0.3786 0.4214 0.4028 0.3176 0.7671 1.3286 2.8746 1.2253 1.4585 1.0456 1.5463 1.9859 0.7120 1.2480 1.2525 1.6427 1.7555 1.5802 2.0262 0.7694 2.2623 1.6790 0.9518 1.8811 1.1907 1.5005 1.9959 1.0192 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