Gaussian 09 GINC-KIMIK2020 CBGUSER 000138769 EM64L-G09RevD.01 12-Jul-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 54.995160999999996 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20595.inp" -scrdir="/scratch/" chk=000138769.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 000138769 1 2 3 4 5 6 7 8 31 12 12 1 1 1 1 1 30.9737634 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 1 1 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 1 1 2 2 2 3 3 2 3 4 5 6 7 8 1.864 1.702 1.094 1.0939 1.094 1.0997 1.1 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 2 1 1 1 4 4 5 1 1 7 1 2 2 2 2 2 2 3 3 3 3 4 5 6 5 6 6 7 8 8 98.9636 111.0489 110.0181 111.0512 108.0287 108.5582 108.031 119.76 121.9446 118.2954 estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 1 1 1 1 1 1 3 2 2 2 3 3 7 4 5 6 7 8 8 -60.4464 -179.9944 60.4532 180.0 0.0 180.0 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 33 100 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 8 8 8 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= 528 NPrTT= 2423 LenC2= 527 LenP2D= 1970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.07D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.01056 0.02461 0.09706 0.09921 0.11257 0.16000 0.16000 0.16066 0.16661 0.20850 0.30730 0.33711 0.33782 0.34353 0.34408 0.35902 0.37508 RFO step: Lambda=-2.10220456D-05 EMin= 3.17944245D-03 1 2 3 0.00261471 0.00000782 0.00000000 0.00001065 0.00000575 0.00000575 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 3.61783 3.23782 2.08785 2.08414 2.08786 2.07038 2.07631 1.77482 1.93854 1.90206 1.93854 1.89344 1.89677 1.89344 2.08534 2.16850 2.02934 -1.05651 -3.14150 1.05669 3.14159 0.00000 -3.14159 0.00053 -0.00077 -0.00071 -0.00036 -0.00071 0.00066 -0.00013 0.00005 -0.00053 -0.00031 -0.00053 0.00048 0.00046 0.00048 -0.00021 0.00065 -0.00044 0.00007 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00110 -0.00072 0.00034 0.00003 0.00034 0.00001 0.00012 -0.00244 -0.00012 -0.00284 -0.00013 0.00131 0.00058 0.00131 -0.00134 0.00227 -0.00093 -0.00028 0.00000 0.00029 0.00000 0.00000 0.00000 0.00363 -0.00172 -0.00227 -0.00098 -0.00227 0.00214 -0.00056 0.00239 -0.00386 -0.00059 -0.00387 0.00301 0.00263 0.00300 -0.00084 0.00397 -0.00313 0.00101 0.00004 -0.00092 0.00002 0.00001 -0.00001 0.00473 -0.00244 -0.00193 -0.00094 -0.00193 0.00215 -0.00044 -0.00006 -0.00400 -0.00344 -0.00400 0.00431 0.00320 0.00430 -0.00218 0.00624 -0.00406 0.00073 0.00004 -0.00064 0.00002 0.00001 -0.00001 3.62256 3.23538 2.08593 2.08320 2.08593 2.07253 2.07587 1.77477 1.93455 1.89861 1.93454 1.89774 1.89996 1.89774 2.08317 2.17474 2.02527 -1.05578 -3.14147 1.05605 -3.14158 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000766 0.000440 0.007789 0.002615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313941e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 2 3 3 2 3 4 5 6 7 8 1.9145 1.7134 1.1048 1.1029 1.1048 1.0956 1.0987 -DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 1 1 1 4 4 5 1 1 7 1 2 2 2 2 2 2 3 3 3 3 4 5 6 5 6 6 7 8 8 101.6899 111.0704 108.9798 111.0704 108.4859 108.6766 108.4861 119.4813 124.2462 116.2725 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0004 D1 D2 D3 D4 D5 3 3 3 2 2 1 1 1 1 1 2 2 2 3 3 4 5 6 7 8 -60.5337 -179.9949 60.5437 -180.0002 0.0 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;; 0.000000 1.863978 0.000000 1.701952 2.712862 0.000000 2.477140 1.094045 2.921728 0.000000 2.463120 1.093886 3.688707 1.770395 0.000000 2.477130 1.093988 2.921803 1.776400 1.770375 0.000000 2.442100 3.776137 1.099656 3.981298 4.698788 3.981372 0.000000 2.467309 2.729744 1.099968 2.692496 3.815303 2.692608 1.888361 0.000000 19.7893224 8.1030627 5.9648237 -4.53085 -4.52555 -0.68708 -0.61662 -0.47921 -0.39677 -0.37502 -0.36930 -0.31363 -0.22919 -0.22916 -0.08665 0.03622 0.08816 0.12015 0.15241 0.16874 0.19319 0.21688 0.25311 0.25418 0.27570 0.30087 0.31790 0.36842 0.41946 0.47825 0.48085 0.54211 0.75150 0.86428 0.98408 1.05671 1.06722 1.13055 1.14420 4.63582 4.70000 4.74842 6.21859 22.49783 22.57103 166.57406 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 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 -76.33468 -9.90493 -9.88950 -6.31431 -4.53131 -4.53085 -4.52555 -0.68708 -0.61662 -0.47921 -0.39677 -0.37502 -0.36930 -0.31363 -0.22919 -0.22916 -0.08665 0.03622 0.08816 0.12015 0.15241 0.16874 0.19319 0.21688 0.25311 0.25418 0.27570 0.30087 0.31790 0.36842 0.41946 0.47825 0.48085 0.54211 0.75150 0.86428 0.98408 1.05671 1.06722 1.13055 1.14420 4.63582 4.70000 4.74842 6.21859 22.49783 22.57103 166.57406 0.39763 0.00000 0.00000 -0.11314 0.00000 -0.00015 -0.00174 0.01779 -0.00540 0.02253 0.00245 0.00000 0.00171 0.00243 0.01351 0.00042 0.00000 -0.00451 0.01061 0.01034 -0.00147 0.00000 -0.00077 -0.00328 0.00000 0.00059 -0.00280 -0.01038 0.00000 -0.00425 -0.02345 0.00000 0.00826 0.00756 0.00877 -0.00249 -0.00661 0.00000 -0.00275 0.00133 0.00093 0.00000 0.00478 -0.00042 0.10840 -0.00147 -0.00024 -1.51640 0.66913 0.00003 0.00001 -0.31657 0.00000 -0.00044 -0.00491 0.05247 -0.01595 0.06673 0.00729 0.00000 0.00506 0.00724 0.04039 0.00127 0.00000 -0.01368 0.03230 0.03044 -0.00387 0.00001 -0.00257 -0.00931 0.00000 0.00203 -0.00805 -0.03086 0.00000 -0.01172 -0.06637 0.00000 0.02322 0.02092 0.02537 -0.00729 -0.01867 0.00001 -0.00775 0.00410 0.00277 0.00000 0.01816 -0.00164 0.43495 -0.00398 -0.00059 1.80706 0.01427 -0.00033 -0.00010 0.53305 0.00000 0.00081 0.00871 -0.11477 0.03509 -0.14888 -0.01646 0.00000 -0.01128 -0.01651 -0.09370 -0.00294 0.00000 0.03365 -0.08062 -0.06643 0.00388 -0.00001 0.00863 0.01719 0.00000 -0.00728 0.01567 0.07024 0.00000 0.01785 0.11888 0.00000 -0.04009 -0.03266 -0.05075 0.01568 0.03296 -0.00002 0.01336 -0.01093 -0.00653 0.00000 -0.08789 0.00826 -2.45375 0.03289 0.00441 -1.26353 -0.00491 0.00077 0.00020 0.57504 0.00000 0.00072 0.00902 -0.19162 0.05848 -0.24420 -0.02617 0.00001 -0.01907 -0.02607 -0.14107 -0.00443 0.00000 0.04365 -0.09893 -0.13788 0.03862 -0.00005 -0.00199 0.05720 0.00002 0.00372 0.04641 0.13356 -0.00001 0.09169 0.44300 0.00001 -0.16729 -0.16674 -0.15849 0.03998 0.14311 -0.00008 0.06242 -0.01480 -0.01404 0.00000 0.06706 -0.00808 2.85574 -0.05519 -0.00535 0.82508 0.00193 -0.00186 -0.00068 0.05518 0.00000 -0.00031 -0.00219 0.34452 -0.10957 0.44706 0.04338 -0.00001 0.03171 0.03384 0.19392 0.00609 0.00000 -0.00976 -0.04898 0.35640 -0.24833 0.00024 0.08736 -0.20546 -0.00014 -0.09140 -0.18391 -0.39551 0.00002 -0.43603 -2.02826 -0.00004 0.85570 0.94890 1.12234 0.00349 -0.82690 0.00064 -0.46827 0.03959 0.07831 0.00000 0.07039 0.01937 -1.75079 0.09284 0.01639 -0.36250 -0.00153 0.00643 0.00406 -0.02728 0.00000 0.00067 0.00285 0.11559 -0.03447 0.30637 0.05274 -0.00002 0.05078 0.12436 0.60642 0.01906 0.00000 -0.65817 2.28604 0.83241 0.94314 -0.00046 -0.59211 -0.15076 0.00009 -0.01673 0.17155 0.99825 -0.00003 0.58569 2.53943 0.00008 -1.51324 -1.74176 -3.62544 -0.92859 1.68726 -0.00171 1.18500 -0.13208 -0.15104 0.00000 -0.16563 -0.02313 1.42444 -0.28827 -0.13271 0.28944 0.00000 0.00007 -0.00002 -0.00090 0.00003 0.92742 -0.02122 -0.00090 0.06283 0.00786 -0.02930 -0.00007 0.08540 0.13403 -0.01964 -0.00062 0.00000 -0.13045 -0.02280 0.01693 -0.05855 0.00004 0.05110 -0.02575 -0.00001 0.00368 0.00581 -0.01880 0.00000 0.10632 0.07115 0.00001 -0.05815 0.27108 -0.03203 -0.04814 0.00518 0.00003 -0.02166 -0.00211 -0.01513 0.00000 -0.03265 -0.17897 -0.00038 -0.00236 0.00040 -0.00019 -0.00008 -0.00007 -0.00001 -0.01339 0.00000 0.02132 0.92756 0.05542 -0.01827 0.02040 -0.04440 0.00001 -0.02145 -0.02439 -0.17889 -0.00562 0.00000 -0.03752 0.08730 0.03398 0.00100 0.00001 0.00834 -0.00709 0.00000 0.00470 0.01752 -0.03153 0.00000 0.00875 0.11474 -0.00002 0.28629 0.00980 0.02606 -0.03983 -0.01442 -0.00001 0.00165 0.01572 -0.00479 0.00000 -0.18538 0.03210 -0.00066 0.00264 -0.00024 -0.00132 0.00000 0.00000 0.00000 0.00000 0.92796 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05150 -0.00005 0.00000 0.00486 -0.15472 -0.16991 0.00000 0.00000 -0.00001 0.00002 0.04228 -0.00001 0.00000 0.03881 -0.00003 0.00000 0.00000 0.04131 0.00000 0.00000 0.28928 0.00002 0.00000 0.00000 0.00000 0.00000 -0.01743 -0.00003 0.00000 0.00000 -0.19473 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00022 -0.00009 -0.00026 0.00001 0.23141 -0.00528 0.00005 0.00934 0.00147 -0.00392 -0.00001 0.01112 0.01703 -0.00304 -0.00010 0.00000 -0.01153 -0.00105 0.00262 -0.00373 0.00000 0.00401 -0.00114 0.00001 0.01387 -0.00490 -0.00175 0.00000 0.01316 0.02243 0.00000 -0.01669 0.07082 0.00637 -0.02849 -0.00457 0.00000 -0.00150 -0.00551 0.00256 0.00000 0.23604 1.33836 -0.00774 -0.01716 0.00856 -0.00073 0.00006 -0.00024 -0.00006 -0.00373 0.00000 0.00533 0.23126 0.00860 -0.00264 0.00280 -0.00632 0.00000 -0.00274 -0.00248 -0.02117 -0.00067 0.00000 -0.00338 0.00719 0.00209 -0.00548 0.00000 -0.00014 -0.00002 0.00000 -0.00319 0.00129 0.01142 0.00000 -0.00497 0.02408 0.00000 0.07326 0.00849 -0.00577 -0.01398 -0.01170 0.00001 -0.00540 0.00196 0.00572 0.00000 1.32454 -0.23659 -0.07525 0.01937 0.00224 -0.00632 0.00000 0.00000 0.00000 0.00000 0.23194 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00752 -0.00001 0.00000 0.00062 -0.01960 -0.01712 0.00000 0.00000 0.00000 0.00000 0.00081 0.00000 0.00000 0.00672 0.00000 0.00000 0.00000 0.01007 0.00000 0.00000 0.07544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00384 0.00001 0.00000 0.00000 1.33482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00042 -0.00014 -0.00029 0.00000 0.03872 -0.00101 0.00075 -0.11822 -0.01988 0.05979 0.00015 -0.17195 -0.27790 0.04613 0.00145 0.00000 0.27159 0.03842 -0.05312 0.12133 -0.00009 -0.11450 0.05161 -0.00008 -0.13073 0.03098 0.06232 -0.00001 -0.31536 -0.35310 -0.00002 0.27415 -1.29962 0.03614 0.36998 0.00749 -0.00015 0.11684 0.03921 0.06474 0.00000 -0.21087 -1.19938 0.02490 0.02459 0.00347 0.00419 -0.00011 0.00055 -0.00009 -0.00230 0.00000 0.00073 0.03780 -0.10610 0.03629 -0.04528 0.09060 -0.00003 0.04107 0.04567 0.37034 0.01164 0.00000 0.07939 -0.17893 -0.07531 0.05281 -0.00005 -0.02019 0.01686 0.00004 0.02972 -0.03734 -0.03512 0.00000 0.03014 -0.41517 0.00009 -1.30589 -0.12226 -0.06101 0.22773 0.15121 -0.00003 0.04254 -0.08173 -0.00872 0.00000 -1.13580 0.20128 0.13640 -0.03027 0.00761 0.01968 0.00000 0.00000 0.00000 0.00000 0.03682 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10788 0.00010 0.00000 -0.01038 0.33016 0.36292 0.00000 0.00000 0.00001 -0.00004 -0.07852 0.00002 0.00001 -0.12110 0.00009 -0.00002 0.00001 -0.16230 0.00001 -0.00001 -1.32095 -0.00009 0.00000 0.00000 0.00000 -0.00001 0.06047 0.00010 -0.00001 -0.00001 -1.10958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00210 -0.00198 0.00051 0.00000 -0.01181 0.00007 -0.00232 0.00290 -0.01036 0.01085 0.00006 -0.08075 -0.08533 0.01448 0.00046 0.00000 1.15833 0.47351 0.24006 0.77228 -0.00043 -0.57202 0.77224 0.00011 0.01685 -0.28107 -0.21439 -0.00004 -0.93299 0.67240 0.00001 -0.19010 2.46049 -0.52517 0.38154 -0.01199 0.00083 -0.53932 -0.35648 -0.54376 0.00000 0.12355 0.71457 -0.03513 -0.08064 0.08903 -0.00710 0.00038 -0.00277 -0.00166 0.00595 0.00000 -0.00065 -0.00915 -0.00638 -0.00076 -0.00940 0.03479 -0.00002 0.02039 0.00011 0.28347 0.00891 0.00000 0.33788 -1.33461 -0.48596 -0.77902 0.00029 -0.00818 0.22918 -0.00019 -0.29862 -0.44962 0.37028 -0.00004 -0.48840 -0.06404 -0.00010 1.64630 0.84307 1.50024 0.24089 -0.53755 0.00067 -0.47684 0.08964 -0.23453 0.00000 0.53014 -0.04925 -0.36730 0.12693 0.05461 -0.07227 0.00000 0.00000 0.00000 0.00000 -0.00859 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06379 0.00006 0.00000 -0.01019 0.32412 0.61204 0.00000 0.00000 0.00010 -0.00020 -0.52472 0.00018 0.00005 -0.35776 0.00027 -0.00005 0.00002 -0.12454 -0.00004 0.00002 1.60086 0.00010 0.00001 0.00002 0.00003 0.00005 -0.28338 -0.00050 0.00006 0.00004 0.52153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.60034 0.00000 0.00000 0.00007 0.00005 -0.08254 -0.08904 0.02928 -0.00662 0.00000 0.00302 -0.00934 0.01957 0.00062 0.00000 -0.06178 0.03787 -0.05211 0.01531 -0.00002 -0.01323 -0.00409 0.00001 0.01316 -0.00158 -0.01188 0.00000 0.01904 -0.00504 0.00000 0.02799 0.03897 0.02606 0.14416 0.06145 0.00001 0.01111 0.00947 -0.00764 0.00000 0.00608 0.00671 -0.00512 -0.18053 -1.75219 0.00058 0.00001 -0.00003 0.43403 0.00010 0.00000 -0.00006 -0.00001 -0.10377 -0.11233 0.03716 -0.00855 0.00000 0.00397 -0.01182 0.02522 0.00079 0.00000 -0.07904 0.04897 -0.06904 0.01947 -0.00003 -0.01683 -0.00537 0.00002 0.01899 -0.00188 -0.01489 0.00000 0.02511 -0.00626 0.00000 0.04017 0.05679 0.04400 0.23949 0.08953 0.00002 0.01102 0.00417 -0.01314 0.00000 0.00250 0.00326 -0.00121 0.19769 1.92653 -0.00188 0.00000 -0.00014 0.01962 -0.00011 0.00000 -0.00009 -0.00036 0.27495 0.30203 -0.10738 0.02786 0.00001 -0.01693 0.02117 -0.06396 -0.00201 0.00000 0.16221 -0.10647 0.17559 -0.01430 0.00004 0.01617 0.02358 -0.00009 -0.10598 0.00804 0.02104 0.00000 -0.03752 0.00022 0.00002 -0.23145 -0.37717 -0.47820 -2.32832 -0.53498 -0.00044 0.10889 0.27098 0.15913 0.00000 0.04518 0.02548 -0.00665 -0.04697 -0.51399 0.00002 0.00005 -0.00082 -0.01961 0.00054 0.00000 0.00041 0.00124 0.28870 0.33433 -0.09164 0.00995 -0.00003 0.01522 0.14526 -0.23928 -0.00752 0.00000 1.50544 -1.07503 1.88463 -0.98849 0.00121 0.69746 0.05288 0.00005 0.09673 -0.18646 0.35359 -0.00003 -1.30238 0.46597 -0.00005 0.34639 1.30286 1.84261 5.57561 0.97177 0.00143 -0.51896 -0.25967 -0.46836 -0.00001 -0.17578 -0.10516 -0.01733 0.11260 0.77414 -0.00907 -0.00002 -0.00014 0.00012 -0.00041 0.00000 0.00042 0.00055 0.04165 -0.04793 0.16223 -0.20949 0.00009 -0.11669 0.40762 -0.19056 -0.00599 0.00000 0.21781 -0.07046 -0.28086 -0.00673 -0.00018 -0.43270 -0.27050 0.00021 0.33618 0.37630 0.55829 -0.00004 -0.32725 -0.17148 0.00001 -0.05134 0.08507 0.08296 -0.09148 0.18758 0.00043 -0.18063 0.34130 0.18056 0.00000 -0.05898 -0.03523 0.02172 0.00571 -0.00390 0.00338 -0.00003 -0.00009 0.00004 -0.00052 0.00000 0.00066 0.00018 0.01562 -0.01333 0.13663 0.13887 -0.00037 0.43732 0.02998 -0.23218 -0.00730 0.00001 0.18434 -0.01434 -0.19182 0.35595 -0.00006 0.33742 -0.07485 0.00027 0.23236 -0.68647 0.45285 -0.00001 0.00727 -0.15703 0.00000 0.03620 -0.03935 0.08249 -0.06806 0.07163 -0.00073 0.42393 -0.03831 -0.14659 0.00000 -0.03189 -0.05852 0.03128 0.00384 -0.00134 0.00541 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.51616 0.00044 0.00000 0.00420 -0.13392 -0.02272 -0.00001 0.00000 -0.00010 0.00024 0.44912 -0.00015 0.00007 -0.84221 0.00062 -0.00008 0.00005 0.35552 0.00001 0.00002 0.00807 -0.00001 -0.00002 -0.00001 0.00005 0.00011 -0.51567 -0.00096 0.00006 0.00008 0.02505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00060 -0.00085 0.00264 0.00000 0.00028 -0.00098 0.00978 -0.00699 0.01905 -0.07746 0.00002 -0.02524 0.13598 -0.09183 -0.00288 -0.00001 0.76032 -0.36282 -0.79190 -0.57823 -0.00017 -0.67951 0.28273 -0.00068 -0.94336 -0.56971 -0.58487 0.00006 1.79854 -0.86078 -0.00002 0.75938 -0.00443 -0.08889 0.18738 -0.44665 -0.00082 0.29118 -1.54228 -0.26551 0.00000 0.05674 -0.01861 -0.14734 -0.01603 0.03044 -0.03046 0.00022 -0.00048 0.00000 0.00345 0.00000 -0.00355 -0.00028 -0.00576 0.00913 0.02851 0.06083 -0.00011 0.12369 0.03099 -0.09525 -0.00300 0.00001 0.26456 -0.42122 -0.38503 1.46664 -0.00072 0.21467 1.09916 -0.00016 -0.28018 0.86112 -0.96833 -0.00001 -1.40602 0.18554 -0.00001 -0.03992 1.33509 0.34266 -0.04175 -0.43825 0.00226 -1.32852 0.61395 0.25312 0.00000 0.07944 0.24844 -0.21522 0.01839 -0.00305 -0.04232 0.00000 0.00000 0.00000 0.00000 0.00207 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.16776 0.00015 0.00000 0.00137 -0.04363 0.09674 0.00000 0.00000 -0.00032 0.00070 1.94696 -0.00070 -0.00018 1.42189 -0.00107 0.00021 -0.00011 -0.19986 0.00020 -0.00005 -0.55272 -0.00002 -0.00006 -0.00007 -0.00014 -0.00027 1.39481 0.00255 -0.00031 -0.00022 -0.13598 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.60032 0.00007 -0.00005 0.00000 -0.00019 0.00019 -0.07157 0.09172 0.05129 -0.00314 0.00000 -0.00368 0.01778 0.01948 0.00061 0.00000 0.03361 0.07959 -0.01506 -0.01257 0.00001 0.01791 0.01072 -0.00001 -0.00674 0.00784 -0.01831 0.00000 -0.00139 0.02419 0.00000 -0.00089 -0.02488 0.14315 -0.04000 0.04055 0.00002 -0.00909 -0.01884 0.00307 0.00000 0.01077 -0.01581 -0.01741 -1.75182 0.18068 0.00272 0.00003 0.43426 0.00007 0.00024 0.00000 -0.00004 0.00003 -0.09032 0.11610 0.06520 -0.00404 0.00000 -0.00474 0.02296 0.02543 0.00080 0.00000 0.04379 0.10405 -0.02176 -0.01675 0.00001 0.02303 0.01481 -0.00001 -0.00896 0.01069 -0.02465 0.00000 0.00250 0.03982 0.00000 -0.00767 -0.03566 0.23245 -0.06270 0.05698 0.00003 -0.01434 -0.02227 0.00567 0.00000 0.00893 -0.01282 -0.00900 1.91975 -0.19880 -0.00779 -0.00012 0.01814 -0.00018 -0.00189 0.00000 -0.00064 0.00065 0.25116 -0.32386 -0.18739 0.01130 -0.00001 0.01569 -0.06080 -0.07799 -0.00245 0.00000 -0.10871 -0.25643 0.10576 0.05807 -0.00003 -0.04158 -0.05605 0.00003 0.04801 -0.02965 0.07111 0.00000 -0.15331 -0.30623 -0.00001 0.20697 0.16404 -2.09493 0.49301 -0.29113 -0.00024 0.13619 0.00551 -0.07533 0.00000 -0.06480 0.08593 0.12515 -0.45679 0.05469 0.02404 0.00041 -0.01481 -0.00090 0.00634 0.00000 0.00210 -0.00193 0.19512 -0.29619 -0.18301 0.02044 -0.00001 0.00658 -0.17962 -0.15320 -0.00482 0.00000 -0.71869 -2.13304 0.28150 -0.02569 -0.00019 -0.81573 -0.32362 -0.00021 -0.35231 -0.44677 0.53969 0.00001 1.04128 -0.32934 -0.00002 0.34912 -0.22280 4.77782 -0.64311 0.53023 0.00116 -0.67417 -0.68420 0.24855 0.00000 0.09966 -0.13359 -0.39087 0.58671 -0.02369 -0.07882 0.00004 -0.00014 0.00007 0.00061 0.00000 0.00019 -0.00069 -0.06552 0.00630 -0.20400 0.31181 0.00001 0.00494 0.38735 0.09378 0.00295 0.00000 0.05376 0.03580 0.07461 0.25493 -0.00020 -0.29798 -0.58760 0.00007 0.16474 -0.24684 -0.60435 0.00000 -0.17829 0.23894 -0.00001 0.13007 -0.18879 0.01448 -0.00310 -0.14706 -0.00013 0.05430 0.32729 -0.37211 0.00000 0.08324 -0.07485 -0.04696 0.00070 -0.00312 -0.00786 -0.00006 0.00015 -0.00010 -0.00084 0.00000 -0.00077 0.00035 0.04162 -0.03071 0.19715 0.33383 0.00025 -0.28328 -0.12369 -0.21256 -0.00668 0.00000 -0.01356 -0.06627 -0.24325 -0.04472 0.00006 0.28212 -0.52335 -0.00057 -0.71479 0.07431 0.15946 -0.00002 -0.17376 0.05794 0.00002 -0.20863 0.22677 -0.04144 -0.04363 0.23621 0.00026 -0.15746 -0.05786 -0.38355 0.00000 -0.03857 0.11839 0.06080 -0.00145 0.00484 0.01088 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05353 0.00005 0.00000 -0.01528 0.48609 -0.52031 -0.00001 0.00000 -0.00003 0.00011 0.18530 -0.00004 0.00003 -0.26141 0.00020 -0.00001 -0.00002 -0.89133 0.00004 -0.00001 0.15148 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.05119 -0.00008 0.00000 0.00000 0.03531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00195 -0.00081 -0.00335 0.00000 0.00251 0.00138 -0.00741 0.00246 -0.02068 0.10825 0.00000 0.01933 0.12542 0.07722 0.00243 0.00000 0.30983 0.68217 0.72070 0.76563 -0.00032 -0.16780 -0.74311 -0.00056 -0.68280 0.78705 0.73357 0.00011 2.83498 -0.63169 0.00000 0.13160 -0.99578 -0.98365 0.32010 0.64431 -0.00037 0.32386 -1.86318 1.25588 0.00000 -0.12897 -0.14217 0.22487 -0.06927 0.03763 0.04435 0.00013 -0.00119 0.00031 0.00203 0.00000 0.00374 0.00064 -0.00005 -0.01634 0.02618 0.11885 0.00006 -0.06186 -0.05727 -0.04081 -0.00128 0.00000 0.10222 -0.69236 -0.61918 -0.64982 0.00050 1.26360 -1.03209 0.00065 1.18057 0.90539 -0.66682 0.00012 1.89991 -0.86227 -0.00002 0.35640 -1.25847 0.46478 0.13726 -0.61458 -0.00071 0.46022 -0.03971 1.55174 0.00000 -0.05050 -0.27595 -0.12103 0.04580 -0.01957 -0.02410 0.00000 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02348 0.00002 0.00000 -0.00763 0.24283 -0.44707 0.00000 0.00000 -0.00001 -0.00003 -0.04410 0.00001 -0.00003 0.33037 -0.00025 0.00002 0.00002 1.17401 -0.00006 0.00001 -0.50789 -0.00004 0.00001 0.00000 -0.00002 -0.00003 0.13487 0.00021 0.00000 -0.00001 -0.09893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00055 -0.00041 -0.00018 0.00005 -0.00008 0.07941 0.10017 -0.07529 -0.03303 -0.22340 -0.13801 0.00943 0.05689 0.08046 0.05952 -0.03419 -0.03124 -0.02160 0.07955 0.13433 0.01574 0.05151 0.07329 -0.03423 0.04787 -0.02764 0.02274 0.03295 -0.11491 -0.03367 0.05699 0.07938 0.00676 -0.05668 0.44788 -1.06100 0.87324 0.33772 -0.12099 0.01941 0.00851 -0.00827 0.03114 0.00353 0.02662 0.00596 0.00019 -0.00009 0.00415 0.00302 0.00085 -0.00215 -0.00124 -0.00619 0.01035 -0.04031 -0.00943 -0.13462 -0.09445 -0.01064 0.10557 0.07843 0.18284 -0.35964 0.10535 -1.01287 1.27322 1.73070 0.09082 0.43797 0.22412 -0.02725 0.06623 -0.28386 0.20783 -0.05982 -0.21366 -0.18464 0.17411 0.39564 -0.19944 -1.33068 -0.72608 1.89824 -1.27802 0.00976 0.42926 -0.06222 0.13121 0.16303 -0.18841 -0.01204 -0.17538 -0.03571 -0.00001 -0.00009 -0.00053 -0.00012 0.00000 -0.00014 -0.00002 0.07351 0.10707 -0.06317 0.13408 -0.00017 0.17657 -0.17741 -0.02689 -0.00084 0.00001 0.02959 0.06348 -0.05182 -0.08526 0.00000 -0.12820 0.00742 -0.00002 -0.03267 -0.10832 -0.07207 0.00000 0.09878 -0.06342 0.00000 0.02183 -0.00501 -0.12693 -0.03386 0.72202 0.00155 -0.70655 0.99231 0.48542 0.00000 0.00582 0.01619 0.00831 0.00646 0.02559 0.00195 0.00005 0.00101 0.00368 0.00105 0.00000 -0.00001 -0.00073 0.00021 0.00598 -0.04176 0.05982 -0.00010 0.11649 -0.16555 0.00483 0.00016 0.00000 -0.00104 0.44828 -1.20077 -0.95333 -0.00017 -1.49524 -0.43656 -0.00030 -0.31263 -0.05712 0.03540 0.00004 1.79747 -0.80214 -0.00001 0.37717 -0.36375 -0.55728 -1.21942 -0.90050 -0.00327 1.60065 -1.99526 -0.67775 0.00000 0.05541 0.00841 -0.05115 -0.05416 -0.15403 -0.01018 -0.00003 -0.00003 -0.00055 -0.00041 0.00018 0.00005 -0.00008 0.07942 0.10019 -0.07530 -0.03304 0.22364 -0.13761 0.00941 0.06182 -0.07673 -0.05952 -0.03418 -0.03123 -0.02156 0.07942 -0.13439 0.01583 0.05152 -0.07335 -0.03413 0.04785 -0.02763 -0.02272 0.03294 -0.11490 0.03366 0.05699 0.07938 0.00677 -0.05680 0.44744 1.05824 0.87692 0.33746 -0.12125 -0.01942 0.00851 -0.00828 0.03115 0.00353 0.02663 0.00597 0.00019 -0.00009 0.00415 0.00302 -0.00085 -0.00215 -0.00124 -0.00620 0.01035 -0.04032 -0.00942 0.13477 -0.09420 -0.01065 0.11027 -0.07165 -0.18283 -0.35962 0.10540 -1.01239 1.27174 -1.73243 0.09188 0.43804 -0.22395 -0.02690 0.06604 -0.28379 -0.20783 -0.05994 -0.21370 0.18465 0.17416 0.39572 -0.19939 -1.33048 -0.72536 -1.89431 -1.28464 0.01033 0.42976 0.06223 0.13122 0.16304 -0.18844 -0.01203 -0.17540 -0.03572 -0.00003 -0.00058 -0.00007 -0.00041 0.00000 0.00020 0.00012 0.05948 -0.10549 -0.13218 0.19525 0.00003 -0.03131 0.17063 -0.03499 -0.00110 0.00000 -0.03904 0.07483 -0.04001 -0.12070 0.00007 0.04605 0.05376 0.00002 0.02497 -0.07175 -0.09879 -0.00001 -0.21296 -0.02920 0.00000 0.05074 0.01962 -0.08356 -0.14244 0.62037 -0.00010 0.13398 -0.92423 0.99222 0.00000 -0.02246 -0.01341 0.03449 0.02981 -0.00052 0.00618 0.00011 0.00204 0.00095 0.00153 0.00000 -0.00168 -0.00088 0.00878 -0.01902 -0.07154 0.08196 0.00002 -0.03139 0.15242 -0.05509 -0.00173 0.00000 -0.12019 0.56381 -0.64264 -0.90521 0.00050 0.47681 1.56155 0.00038 0.36561 -0.37928 -0.12079 -0.00010 -2.49513 0.39615 0.00001 -0.24400 0.74306 -0.42339 -0.00610 -1.02506 0.00020 -0.27400 2.35957 -2.15328 0.00000 0.07576 0.10687 -0.10631 -0.09592 -0.02652 -0.02036 -0.00003 -0.00057 -0.00019 -0.00045 0.00000 -0.00024 -0.00011 0.06803 -0.09500 -0.13870 -0.19290 -0.00013 0.14105 -0.01545 0.10527 0.00331 0.00000 0.09555 0.02492 -0.01087 -0.01417 0.00003 0.12551 -0.05898 0.00004 0.09002 0.11463 -0.08000 0.00000 -0.07435 -0.11100 0.00000 0.08865 -0.05234 -0.09492 -0.25647 0.79824 0.00072 -0.42893 -0.47400 -1.05510 0.00000 0.01089 0.03206 0.03666 0.02974 0.00521 0.00662 0.00004 0.00250 0.00075 0.00083 0.00000 0.00250 0.00020 0.00595 -0.02378 -0.07439 -0.08224 -0.00008 0.09776 -0.00010 0.17430 0.00548 0.00000 0.54063 0.37737 -0.73246 -0.31719 0.00045 1.62824 -1.36857 -0.00004 0.29765 1.12634 -0.56765 0.00007 0.96499 -0.37730 -0.00001 0.18151 -0.70196 -0.77186 0.43262 -1.17986 -0.00131 0.82444 0.59249 2.28682 0.00000 -0.02033 -0.19727 -0.04592 -0.10918 -0.02046 -0.00826 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74250 1.22691 0.95832 1.02662 1.00475 0.86840 1.82803 1.83717 1.82406 0.16692 0.16413 0.16903 0.52663 0.64604 0.45900 0.11665 0.38703 0.49297 1.17415 0.81443 0.71159 0.83701 0.91477 0.91484 0.93191 0.21687 0.22856 0.26257 1.17450 0.81430 0.76540 0.71382 0.95630 0.94140 0.70447 0.20022 0.20321 0.36130 0.50693 0.22581 0.50923 0.23653 0.50695 0.22577 0.50515 0.23934 0.50484 0.25263 -0.5168 -1.3058 0.0000 1.4044 -24.8334 -28.1375 -27.9065 -0.2737 0.0000 0.0000 2.1257 -1.1784 -0.9473 -0.2737 0.0000 0.0000 4.2755 -15.8144 0.0005 -0.0680 -1.1442 0.0001 -2.3249 -3.8430 0.0000 0.0002 -204.5100 -112.3629 -42.1218 -4.4215 -0.0002 -4.1884 -0.0001 -0.0008 -0.0003 -54.7281 -46.8148 -24.6082 -0.0006 -0.0001 1.0622 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;; 0.000000 1.914471 0.000000 1.713380 2.816044 0.000000 2.531159 1.104845 3.040663 0.000000 2.500993 1.102881 3.777384 1.791574 0.000000 2.531160 1.104847 3.040750 1.795317 1.791578 0.000000 2.446153 3.869425 1.095596 4.095992 4.770495 4.096071 0.000000 2.502339 2.886232 1.098736 2.870196 3.970829 2.870331 1.863660 0.000000 20.1462571 7.5454499 5.6902373 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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= 528 NPrTT= 2423 LenC2= 527 LenP2D= 1957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.14D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -420.001284543226 -420.007009290049 -0.005724746823 -420.203132806580 -0.196123516531 -420.204586788245 -0.001453981665 -420.218707041679 -0.014120253434 -420.218939370851 -0.000232329172 -420.218941847971 -0.000002477121 -420.218941938269 -0.000000090298 -420.218960085518 -0.000018147249 -420.218960133211 -0.000000047693 -420.218960133624 -0.000000000412 -420.218960137442 -0.000000003818 -420.218960137635 -0.000000000194 -420.218960137641 -0.000000000006 -420.218960137651 -0.000000000009 -420.218960137653 -0.000000000002 -420.218960138 16 4.189134127039e+02 -1.191112598092e+03 2.537202865330e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03319620e-01 -5.13755442e-01 1.21698386e-06 1 2 3 4 5 6 7 8 15 6 6 1 1 1 1 1 0.008499846 0.011480997 0.000000857 -0.012732954 -0.003076640 -0.000032845 0.007341142 -0.000708763 0.000000000 -0.000271216 -0.003778674 -0.004968032 -0.005020641 0.002950738 0.000000839 -0.000271949 -0.003798319 0.004999133 -0.001822181 -0.003244418 0.000000152 0.004277953 0.000175080 -0.000000103 0.012732954 0.004893311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -420.220664110695 -420.220687122131 -0.000023011436 -420.220693169088 -0.000006046957 -420.220699446965 -0.000006277876 -420.220699933887 -0.000000486922 -420.220685268158 0.000014665728 -420.220685310710 -0.000000042552 -420.220685309401 0.000000001309 -420.220685314873 -0.000000005472 -420.220685317261 -0.000000002388 -420.220685317404 -0.000000000143 -420.220685317409 -0.000000000005 -420.220685317409 0.000000000000 -420.220685317 13 4.187856463949e+02 -1.187696987351e+03 2.520851264822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -76.338255 -9.907231 -9.894883 -6.316544 -4.533576 -4.533241 -4.527931 -0.677792 -0.616483 -0.480545 -0.392466 -0.369932 -0.368237 -0.314465 -0.229891 -0.227559 -0.088154 0.029797 0.081566 0.117300 0.151967 0.165410 0.192006 0.216652 0.254904 0.255199 0.267359 0.293531 0.315892 0.371801 0.412867 0.476296 0.479576 0.542688 0.747216 0.861602 0.981392 1.050404 1.054886 1.113431 1.138620 4.634611 4.691005 4.743847 6.211486 22.493351 22.559885 166.564129 106.130794 15.956611 15.956441 15.595921 14.665745 14.661029 14.669245 1.525470 1.427347 1.651560 0.961815 0.946485 1.061020 1.394580 1.195202 1.593559 1.401170 1.413963 1.427234 1.099129 0.884656 0.936260 1.262999 1.375054 1.321260 1.208866 1.356013 1.679135 1.490354 1.170998 2.184699 2.571404 2.282330 2.428236 2.668783 2.829391 2.763379 2.525594 2.545815 2.592062 2.696333 11.454754 11.500114 11.512056 25.387416 57.393418 57.393760 431.222999 4.187856463949D+02 PT69S 2017-07-12T11:23:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 P C C H H H H H 0.554842 -1.006706 -0.834931 0.267254 0.254240 0.267278 0.255504 0.242521 0.00000 -4.53324 -4.52793 -0.67779 -0.61648 -0.48054 -0.39247 -0.36993 -0.36824 -0.31447 -0.22989 -0.22756 -0.08815 0.02980 0.08157 0.11730 0.15197 0.16541 0.19201 0.21665 0.25490 0.25520 0.26736 0.29353 0.31589 0.37180 0.41287 0.47630 0.47958 0.54269 0.74722 0.86160 0.98139 1.05040 1.05489 1.11343 1.13862 4.63461 4.69101 4.74385 6.21149 22.49335 22.55988 166.56413 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 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 -76.33826 -9.90723 -9.89488 -6.31654 -4.53358 -4.53324 -4.52793 -0.67779 -0.61648 -0.48054 -0.39247 -0.36993 -0.36824 -0.31447 -0.22989 -0.22756 -0.08815 0.02980 0.08157 0.11730 0.15197 0.16541 0.19201 0.21665 0.25490 0.25520 0.26736 0.29353 0.31589 0.37180 0.41287 0.47630 0.47958 0.54269 0.74722 0.86160 0.98139 1.05040 1.05489 1.11343 1.13862 4.63461 4.69101 4.74385 6.21149 22.49335 22.55988 166.56413 0.39763 0.00000 0.00000 -0.11315 0.00000 -0.00013 -0.00173 0.01780 -0.00458 0.02278 0.00185 0.00000 0.00234 0.00333 0.00000 0.01335 0.00000 -0.00587 -0.01111 0.00905 -0.00073 0.00000 -0.00169 0.00322 0.00000 0.00112 -0.00368 0.00859 0.00000 -0.00297 -0.02440 0.00602 0.00000 0.00808 0.00888 -0.00239 -0.00681 0.00000 -0.00267 -0.00239 -0.00100 0.00000 0.00442 -0.00061 0.10841 -0.00143 -0.00011 -1.51638 0.66913 0.00003 0.00001 -0.31659 0.00000 -0.00038 -0.00491 0.05250 -0.01352 0.06748 0.00552 0.00000 0.00694 0.00991 0.00000 0.03992 0.00000 -0.01777 -0.03371 0.02652 -0.00168 0.00000 -0.00529 0.00916 -0.00001 0.00360 -0.01069 0.02552 0.00000 -0.00820 -0.06911 0.01680 0.00000 0.02237 0.02567 -0.00717 -0.01933 0.00001 -0.00753 -0.00716 -0.00300 0.00000 0.01677 -0.00234 0.43494 -0.00387 -0.00025 1.80697 0.01426 -0.00032 -0.00008 0.53313 0.00000 0.00070 0.00872 -0.11493 0.02976 -0.15070 -0.01251 0.00000 -0.01554 -0.02260 0.00000 -0.09266 0.00000 0.04341 0.08316 -0.05677 -0.00081 0.00000 0.01460 -0.01688 0.00002 -0.01088 0.02194 -0.05804 0.00000 0.01260 0.12459 -0.02771 0.00000 -0.03495 -0.05120 0.01701 0.03511 -0.00001 0.01293 0.01695 0.00691 0.00000 -0.08073 0.01169 -2.45304 0.03186 0.00159 -1.26307 -0.00491 0.00075 0.00016 0.57506 0.00000 0.00059 0.00894 -0.19194 0.04952 -0.24651 -0.01952 0.00000 -0.02582 -0.03568 0.00000 -0.13941 0.00000 0.05794 0.10761 -0.12516 0.02828 -0.00001 0.01031 -0.05653 0.00001 -0.00296 0.05652 -0.11092 0.00000 0.06340 0.45729 -0.12772 -0.00002 -0.17833 -0.16120 0.03158 0.14344 -0.00005 0.06074 0.03599 0.01594 0.00000 0.05995 -0.01079 2.85335 -0.05334 -0.00093 0.82422 0.00192 -0.00183 -0.00071 0.05495 0.00000 -0.00023 -0.00206 0.34530 -0.09322 0.45062 0.03319 -0.00001 0.04308 0.04872 0.00000 0.19447 0.00000 -0.03083 0.00069 0.35713 -0.21837 0.00001 0.06072 0.20923 0.00011 -0.07460 -0.20801 0.35305 0.00000 -0.28086 -2.07338 0.67053 0.00009 1.00232 1.13127 0.05631 -0.82081 0.00035 -0.46495 -0.18374 -0.11053 0.00000 0.07897 0.01711 -1.74472 0.09122 0.01504 -0.36092 -0.00150 0.00622 0.00385 -0.02685 0.00000 0.00048 0.00297 0.12493 -0.02775 0.31181 0.02975 0.00000 0.06593 0.15564 -0.00001 0.58241 0.00000 -0.75097 -2.09447 0.54419 0.98071 0.00014 -0.77930 -0.00357 0.00012 -0.06128 0.24720 -1.12014 -0.00002 0.25599 2.56769 -1.19239 -0.00016 -1.69503 -3.50819 -0.93401 1.60775 -0.00086 1.13356 0.48967 0.30249 0.00000 -0.18977 -0.00486 1.40155 -0.28104 -0.12037 0.28412 0.00000 0.00007 -0.00001 -0.00066 0.00000 0.92731 -0.02780 -0.00606 0.06063 0.00358 -0.03517 -0.00001 0.07921 0.13427 0.00000 -0.02277 0.00000 -0.13360 0.03218 0.02237 -0.05389 0.00000 0.05208 0.03065 -0.00001 0.00327 0.00301 0.01794 0.00000 0.10914 0.07689 -0.07914 -0.00001 0.25964 -0.03238 -0.05262 0.00170 0.00002 -0.02646 0.00738 0.01623 0.00000 -0.03766 -0.17835 -0.00044 -0.00236 0.00011 -0.00017 -0.00009 -0.00007 -0.00001 -0.01343 -0.00001 0.02792 0.92746 0.05281 -0.01569 0.02093 -0.04245 0.00000 -0.02487 -0.02907 0.00001 -0.17706 0.00000 -0.05067 -0.09122 0.02858 0.00625 0.00001 0.00747 0.01137 -0.00001 0.00735 0.01230 0.04403 0.00000 0.02085 0.09989 0.28568 0.00003 0.02636 0.02966 -0.03959 -0.01850 0.00000 -0.00005 -0.01703 0.00551 0.00000 -0.18518 0.03701 -0.00080 0.00247 -0.00053 -0.00125 0.00000 0.00000 0.00000 0.00000 0.92800 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.04793 0.00000 0.00000 -0.15570 -0.00001 -0.17000 0.00000 0.00000 0.00000 -0.00001 0.04231 -0.00001 0.00000 0.04172 0.00006 0.00000 0.00000 0.03991 0.00000 0.00000 -0.00003 0.28927 0.00000 0.00000 0.00000 0.00000 0.01352 0.00001 0.00000 0.00000 -0.19464 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00007 -0.00019 0.00000 0.23133 -0.00691 -0.00073 0.00921 0.00086 -0.00468 0.00000 0.01031 0.01720 0.00000 -0.00354 0.00000 -0.01152 0.00177 0.00306 -0.00399 0.00000 0.00443 0.00029 -0.00002 0.01310 -0.00504 0.00158 0.00000 0.01322 0.02390 -0.02092 0.00000 0.06888 0.00688 -0.02807 -0.00499 0.00000 -0.00415 0.00526 -0.00315 0.00000 0.27143 1.33079 -0.00590 -0.01736 0.00672 -0.00061 0.00006 -0.00023 -0.00004 -0.00376 0.00000 0.00699 0.23121 0.00823 -0.00222 0.00277 -0.00618 0.00000 -0.00323 -0.00303 0.00000 -0.02097 0.00000 -0.00441 -0.00738 0.00166 -0.00517 0.00000 0.00072 -0.00013 0.00001 -0.00373 0.00220 -0.00729 0.00000 -0.00122 0.02062 0.07415 0.00001 0.01372 -0.00453 -0.01216 -0.01107 0.00000 -0.00438 -0.00422 -0.00467 -0.00002 1.31643 -0.27202 -0.07037 0.01854 -0.00001 -0.00601 0.00000 0.00000 0.00000 0.00000 0.23189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00698 0.00000 0.00000 -0.01961 0.00000 -0.01703 0.00000 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 0.00675 0.00001 0.00000 0.00000 0.00991 0.00000 0.00000 -0.00001 0.07517 0.00000 0.00000 0.00000 0.00000 -0.00352 0.00000 0.00000 0.00000 1.33482 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00042 -0.00018 -0.00023 0.00000 0.03856 -0.00132 0.01053 -0.11505 -0.01142 0.07176 0.00001 -0.16006 -0.28016 0.00000 0.05371 0.00000 0.27736 -0.05625 -0.06492 0.11729 0.00001 -0.12094 -0.05203 0.00019 -0.12139 0.03891 -0.06108 0.00000 -0.32505 -0.37709 0.35873 0.00004 -1.25856 0.03584 0.37215 0.02161 -0.00011 0.15681 -0.06556 -0.06622 0.00000 -0.24208 -1.19034 0.02285 0.02511 0.00569 0.00398 -0.00011 0.00053 -0.00011 -0.00217 0.00000 0.00095 0.03759 -0.10238 0.03127 -0.04624 0.08809 -0.00001 0.04814 0.05477 -0.00001 0.36775 0.00000 0.10724 0.18886 -0.06498 0.04028 -0.00001 -0.02521 -0.02368 -0.00004 0.02863 -0.03556 -0.02539 0.00000 -0.03153 -0.35404 -1.30651 -0.00013 -0.20840 -0.08615 0.20755 0.16167 -0.00003 0.04375 0.10311 -0.00119 0.00002 -1.12540 0.23148 0.12963 -0.02867 0.00975 0.01889 0.00000 0.00000 0.00000 0.00000 0.03674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10068 0.00001 0.00000 0.33221 0.00001 0.36312 0.00000 0.00000 0.00000 0.00001 -0.07975 0.00001 0.00000 -0.12736 -0.00019 0.00000 0.00000 -0.15807 0.00001 -0.00002 0.00014 -1.32147 0.00000 -0.00001 0.00000 0.00000 -0.04574 -0.00003 0.00001 0.00000 -1.10987 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00216 -0.00188 0.00051 0.00000 -0.01180 0.00008 -0.00455 0.00110 -0.01130 0.01762 0.00001 -0.07883 -0.08874 0.00000 0.02529 0.00000 1.08207 -0.63107 0.15375 0.68546 0.00007 -0.53630 -0.86560 0.00015 -0.08570 -0.30146 0.28569 -0.00001 -0.85893 0.67350 -0.25968 -0.00004 2.47582 -0.56317 0.35910 -0.04392 0.00047 -0.66938 0.42367 0.45434 0.00000 0.15259 0.71426 -0.03601 -0.08120 0.08685 -0.00729 0.00037 -0.00264 -0.00156 0.00580 0.00000 -0.00068 -0.00922 -0.00916 -0.00104 -0.01154 0.03954 -0.00001 0.02399 0.00314 -0.00001 0.29220 -0.00001 0.41092 1.23849 -0.36725 -0.81510 -0.00019 0.13860 -0.23021 0.00048 -0.32771 -0.36997 -0.24860 -0.00005 -0.31611 -0.11574 1.61936 0.00018 0.92121 1.45538 0.24694 -0.52116 0.00040 -0.49791 -0.17124 0.17547 0.00000 0.54380 -0.06592 -0.35903 0.12219 0.04849 -0.07049 0.00000 0.00000 0.00000 0.00000 -0.00853 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06244 0.00000 0.00000 0.32531 0.00001 0.60780 0.00001 0.00000 0.00002 0.00011 -0.48774 0.00009 -0.00001 -0.35653 -0.00055 0.00000 0.00000 -0.11371 -0.00004 0.00001 -0.00016 1.59668 0.00002 0.00003 0.00001 0.00000 0.25621 0.00015 -0.00005 0.00000 0.51970 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.60039 0.00000 0.00000 0.00004 0.00003 -0.07811 -0.09275 0.02974 -0.00601 0.00000 0.00280 -0.00766 0.00000 0.01942 0.00000 -0.06385 -0.02680 -0.05865 0.01701 0.00000 -0.01214 0.00640 -0.00002 0.01392 -0.00081 0.01158 0.00000 0.01969 -0.00326 0.02042 0.00000 0.03944 0.02640 0.14397 0.06159 -0.00001 0.01203 -0.00252 0.00661 0.00000 0.00456 0.00535 -0.00377 -0.22061 -1.74755 0.00040 0.00001 -0.00006 0.43406 0.00009 0.00000 -0.00006 -0.00002 -0.09820 -0.11689 0.03775 -0.00773 0.00000 0.00367 -0.00963 0.00000 0.02499 0.00000 -0.08156 -0.03464 -0.07759 0.02186 0.00000 -0.01539 0.00885 -0.00003 0.02012 -0.00100 0.01465 0.00000 0.02554 -0.00346 0.02957 0.00000 0.05815 0.04482 0.23857 0.08877 -0.00001 0.01090 0.00419 0.00836 0.00000 0.00119 0.00203 -0.00067 0.24160 1.92080 -0.00137 0.00000 -0.00011 0.01930 -0.00012 0.00000 -0.00017 -0.00037 0.26136 0.31459 -0.10961 0.02479 0.00000 -0.01566 0.01473 0.00000 -0.06274 0.00000 0.17377 0.07970 0.19806 -0.02584 0.00000 0.01339 -0.04346 0.00017 -0.11190 0.01285 -0.02802 0.00000 -0.03506 -0.02105 -0.18464 -0.00002 -0.41425 -0.48575 -2.30424 -0.51216 -0.00013 0.15279 -0.26709 -0.02830 0.00000 0.05082 0.03279 -0.00592 -0.05974 -0.50770 0.00030 0.00006 -0.00075 -0.01883 0.00078 0.00000 0.00048 0.00094 0.27093 0.34486 -0.09483 0.01213 0.00000 0.01257 0.13017 0.00001 -0.22873 0.00000 1.43223 0.63928 1.98972 -0.94433 -0.00003 0.65058 -0.06480 -0.00011 0.06480 -0.25491 -0.30736 -0.00008 -1.17742 0.43803 0.37789 0.00004 1.42384 1.76076 5.36672 0.99095 0.00044 -0.56762 0.25988 0.24401 0.00000 -0.15028 -0.10487 -0.03344 0.12597 0.74705 -0.01211 -0.00001 -0.00017 0.00010 -0.00032 0.00000 0.00042 0.00044 0.03415 -0.04438 0.15485 -0.18633 0.00001 -0.12392 0.40223 0.00001 -0.21107 0.00000 0.25467 0.09395 -0.29241 -0.01529 -0.00008 -0.40550 0.22800 -0.00048 0.32428 0.43395 -0.51669 -0.00005 -0.36637 -0.13346 -0.01720 0.00000 0.14167 0.09941 -0.11992 0.20390 -0.00004 -0.09667 -0.37514 -0.07951 0.00000 -0.04591 -0.03037 0.01421 0.00692 -0.00447 0.00211 -0.00002 -0.00007 0.00004 -0.00044 0.00000 0.00061 0.00014 0.01259 -0.01300 0.11649 0.11139 -0.00004 0.44991 0.01831 0.00001 -0.22866 0.00000 0.18816 0.03411 -0.17305 0.37800 0.00011 0.30484 0.04107 -0.00033 0.23133 -0.64142 -0.52573 -0.00001 0.04104 -0.14498 0.06380 0.00000 -0.00974 0.08375 -0.07301 0.04579 -0.00018 0.39257 0.15824 0.14690 0.00000 -0.02648 -0.04932 0.02568 0.00275 -0.00183 0.00440 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.51581 0.00005 0.00000 -0.12387 -0.00001 -0.02658 0.00001 0.00001 -0.00002 -0.00009 0.46864 -0.00009 -0.00003 -0.83844 -0.00124 0.00000 -0.00003 0.34460 0.00000 0.00000 0.00000 0.01387 -0.00001 -0.00002 -0.00001 0.00005 0.50400 0.00027 -0.00010 -0.00003 0.02068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00042 -0.00063 0.00272 0.00000 -0.00013 -0.00099 0.00787 -0.00468 0.02015 -0.06661 0.00000 -0.02893 0.13373 0.00001 -0.10330 -0.00001 0.74806 0.29384 -0.78293 -0.59466 -0.00032 -0.55817 -0.31975 0.00123 -0.83987 -0.52496 0.62739 0.00006 1.70703 -0.78236 0.57196 0.00010 0.04853 -0.03644 0.18317 -0.56891 0.00028 0.03281 1.34738 -0.10923 0.00000 0.06191 0.00605 -0.15141 -0.00967 0.02276 -0.03127 0.00020 -0.00039 -0.00008 0.00310 0.00000 -0.00339 -0.00023 -0.00551 0.00773 0.02250 0.05096 -0.00002 0.12799 0.02955 0.00000 -0.09334 0.00001 0.28162 0.39280 -0.27230 1.43431 0.00033 0.29167 -0.98909 0.00054 -0.35215 0.70518 1.19000 0.00007 -1.34229 0.18719 -0.13878 -0.00004 1.26249 0.26610 -0.02632 -0.32017 0.00058 -1.22286 -0.83473 -0.12058 0.00000 0.08521 0.23385 -0.19526 0.01511 0.00008 -0.03813 0.00000 0.00000 0.00000 0.00000 0.00201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16685 0.00002 0.00000 -0.03763 0.00000 0.09302 0.00002 0.00005 -0.00008 -0.00040 1.87372 -0.00034 -0.00004 1.44544 0.00221 -0.00001 0.00004 -0.25255 0.00012 -0.00002 0.00006 -0.57030 -0.00002 -0.00003 0.00000 -0.00009 -1.36163 -0.00075 0.00034 0.00007 -0.13197 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.60033 0.00010 -0.00004 0.00000 -0.00017 0.00017 -0.07674 0.08791 0.05023 -0.00127 0.00000 -0.00180 0.01871 0.00000 0.01941 0.00000 0.02514 -0.08222 -0.01890 -0.00885 0.00000 0.02344 -0.00718 0.00001 -0.00596 0.00576 0.01691 0.00000 -0.00147 0.02216 -0.00064 0.00000 -0.02746 0.14150 -0.04044 0.04015 0.00001 -0.01770 0.02065 -0.00722 0.00000 0.01005 -0.01624 -0.01701 -1.74721 0.22069 0.00264 0.00003 0.43427 0.00009 0.00024 0.00000 -0.00002 0.00001 -0.09691 0.11126 0.06386 -0.00165 0.00000 -0.00232 0.02414 0.00000 0.02534 0.00000 0.03282 -0.10736 -0.02671 -0.01220 0.00001 0.03084 -0.01019 0.00001 -0.00821 0.00769 0.02269 0.00000 0.00233 0.03737 -0.00745 0.00000 -0.04011 0.22980 -0.06296 0.05700 0.00002 -0.02679 0.02514 -0.01112 0.00000 0.00825 -0.01298 -0.00875 1.91447 -0.24271 -0.00759 -0.00012 0.01806 -0.00015 -0.00187 0.00000 -0.00069 0.00067 0.27020 -0.31059 -0.18395 0.00373 0.00000 0.00834 -0.06457 0.00000 -0.07776 0.00000 -0.08355 0.26523 0.11495 0.05498 -0.00001 -0.07490 0.04492 -0.00008 0.05358 -0.01470 -0.06377 -0.00001 -0.15218 -0.30704 0.20879 0.00003 0.21275 -2.07148 0.48662 -0.30592 -0.00016 0.21287 -0.02467 0.09618 0.00000 -0.06180 0.08800 0.12267 -0.45375 0.06350 0.02353 0.00040 -0.01470 -0.00094 0.00615 0.00000 0.00212 -0.00205 0.21248 -0.28294 -0.17780 0.01727 0.00000 -0.00011 -0.18340 0.00000 -0.14942 0.00000 -0.53342 2.10480 0.40579 -0.12160 -0.00022 -0.94868 0.20377 0.00057 -0.38361 -0.39600 -0.49486 0.00000 1.10206 -0.25148 0.28153 0.00004 -0.30374 4.69588 -0.61191 0.53051 0.00067 -0.86340 0.56221 -0.44673 0.00000 0.10879 -0.13709 -0.37856 0.58206 -0.03437 -0.07605 0.00004 -0.00008 0.00013 0.00063 0.00000 0.00023 -0.00068 -0.05999 -0.00092 -0.21764 0.30265 -0.00001 0.02830 0.38526 0.00000 0.09444 0.00000 0.03863 -0.06585 0.07085 0.20841 0.00000 -0.37409 0.52746 -0.00033 0.20968 -0.37001 0.55287 0.00001 -0.21387 0.21829 0.12451 0.00001 -0.17360 0.03375 -0.01410 -0.15624 -0.00007 0.08852 -0.26565 0.40733 0.00000 0.07743 -0.07922 -0.04772 -0.00036 -0.00579 -0.00806 -0.00005 0.00013 -0.00007 -0.00082 0.00000 -0.00078 0.00034 0.04245 -0.02579 0.19777 0.36784 0.00001 -0.24598 -0.12104 0.00000 -0.20571 0.00001 0.00998 0.08860 -0.19636 -0.01523 0.00007 0.25711 0.59111 0.00104 -0.70313 0.04510 -0.13980 -0.00001 -0.14536 0.06189 -0.18490 -0.00002 0.19431 -0.04932 -0.04205 0.20849 0.00014 -0.19377 0.12010 0.38449 0.00000 -0.03115 0.11702 0.05849 -0.00123 0.00375 0.01046 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.04836 0.00000 0.00000 0.48541 0.00001 -0.52358 0.00000 0.00001 -0.00001 0.00000 0.16681 -0.00001 -0.00002 -0.25512 -0.00038 0.00000 0.00004 -0.89571 0.00004 0.00000 -0.00002 0.14884 -0.00001 0.00000 0.00000 0.00000 0.04622 0.00003 0.00000 0.00001 0.03425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00160 -0.00068 -0.00362 0.00000 0.00202 0.00157 -0.00351 0.00263 -0.02277 0.09869 0.00000 0.02644 0.12565 0.00000 0.07018 0.00000 0.21787 -0.71316 0.68871 0.87342 0.00014 -0.55338 0.65125 0.00092 -0.59954 0.76929 -0.69238 0.00008 2.57847 -0.38096 -0.05089 0.00001 -0.94939 -0.93236 0.25339 0.56963 -0.00006 0.19375 1.50303 -1.44937 0.00000 -0.14389 -0.10220 0.23943 -0.05634 0.03325 0.04720 0.00011 -0.00121 0.00026 0.00172 0.00000 0.00382 0.00080 0.00348 -0.01434 0.02937 0.12733 0.00000 -0.04989 -0.05689 0.00000 -0.04100 0.00001 0.15392 0.69298 -0.39389 -0.53725 0.00002 1.19380 1.23295 -0.00203 1.34155 0.78495 0.70315 0.00010 1.91407 -0.78855 0.18208 0.00003 -1.34554 0.44902 0.12781 -0.55394 -0.00044 0.64511 -0.26187 -1.58602 0.00000 -0.07466 -0.27957 -0.10205 0.04596 -0.01839 -0.02023 0.00000 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02103 0.00000 0.00000 0.24291 0.00001 -0.44246 0.00000 0.00000 -0.00001 -0.00002 -0.02794 0.00000 0.00004 0.34231 0.00051 0.00001 -0.00004 1.16790 -0.00002 -0.00001 0.00006 -0.50914 0.00000 0.00000 -0.00001 -0.00001 -0.11943 -0.00008 0.00001 -0.00003 -0.09903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00054 -0.00043 -0.00014 0.00008 -0.00003 0.07542 0.10331 -0.07059 -0.02412 -0.22489 -0.14022 0.00641 0.07308 0.05941 0.05724 -0.03033 0.03563 -0.02189 0.08233 0.13537 0.01625 -0.04401 0.07479 -0.03428 0.04679 0.04231 0.01858 0.04236 -0.10977 0.04821 -0.02688 0.09225 0.03475 -0.06365 0.45302 1.05534 0.89780 -0.09750 0.23534 0.01546 0.00208 -0.01050 0.03339 0.00289 0.02592 0.00627 0.00017 -0.00010 0.00398 0.00275 0.00081 -0.00218 -0.00114 -0.00368 0.01122 -0.03824 -0.00655 -0.14038 -0.09750 -0.01005 0.07151 0.10404 0.17235 -0.32472 0.04159 -1.00920 1.24898 1.69663 0.09508 -0.39705 0.25314 -0.04949 0.04236 0.36143 0.14623 -0.05621 -0.18017 0.07153 -0.20533 0.34042 -0.24096 -1.27542 -0.70055 -1.86861 -1.22299 -0.35214 -0.40572 -0.05789 0.13253 0.16027 -0.17317 -0.01553 -0.16944 -0.03247 -0.00001 -0.00009 -0.00054 -0.00015 0.00000 -0.00009 -0.00002 0.07122 0.10891 -0.06185 0.11675 -0.00004 0.19119 -0.17334 0.00001 -0.02222 0.00001 0.01956 -0.06720 -0.06599 -0.09473 -0.00003 -0.11836 -0.01694 0.00004 -0.02594 -0.09702 0.05281 0.00000 0.10941 -0.07536 0.01256 0.00001 0.00384 -0.14141 -0.05205 0.80999 0.00006 -0.49845 -1.11096 -0.25337 0.00000 0.00555 0.01022 0.00987 0.00716 0.02549 0.00225 0.00005 0.00087 0.00372 0.00101 0.00000 -0.00023 -0.00063 0.00155 0.00810 -0.03833 0.05487 -0.00002 0.12716 -0.16276 0.00001 0.00720 0.00000 -0.04071 -0.35985 -1.30022 -1.02498 -0.00035 -1.35506 0.37451 0.00032 -0.21302 0.08178 -0.05879 0.00001 1.66572 -0.69827 0.25572 0.00004 -0.38187 -0.46271 -1.17413 -1.09609 -0.00039 1.24252 2.11811 0.25160 0.00000 0.04903 0.02470 -0.04848 -0.05299 -0.15571 -0.00973 -0.00003 0.00000 -0.00054 -0.00043 0.00014 0.00008 -0.00003 0.07542 0.10331 -0.07059 -0.02410 0.22493 -0.14015 0.00639 -0.07309 0.05940 -0.05725 -0.03033 0.03562 -0.02189 0.08237 -0.13534 0.01630 -0.04400 -0.07469 -0.03452 0.04679 0.04230 -0.01857 0.04236 -0.10977 0.04821 0.02689 0.09226 0.03480 -0.06364 0.45289 -1.05649 0.89653 -0.09717 0.23542 -0.01546 0.00208 -0.01050 0.03340 0.00289 0.02592 0.00628 0.00017 -0.00010 0.00398 0.00275 -0.00081 -0.00218 -0.00114 -0.00368 0.01122 -0.03824 -0.00654 0.14041 -0.09746 -0.01006 -0.07152 0.10403 -0.17235 -0.32472 0.04149 -1.00912 1.24950 -1.69630 0.09555 -0.39690 -0.25297 -0.05036 0.04236 0.36139 -0.14611 -0.05623 -0.18019 0.07151 0.20534 0.34040 -0.24096 -1.27542 -0.70034 1.87001 -1.22073 -0.35278 -0.40586 0.05788 0.13254 0.16026 -0.17319 -0.01552 -0.16944 -0.03247 -0.00003 -0.00063 -0.00008 -0.00043 0.00000 0.00017 0.00014 0.06802 -0.10342 -0.13342 0.19968 0.00000 -0.02150 0.16424 0.00000 -0.03827 0.00000 -0.05323 -0.07189 -0.04006 -0.11058 -0.00001 0.06641 -0.04869 -0.00004 0.02393 -0.07111 0.07996 0.00000 -0.21141 -0.05449 0.06384 0.00001 0.02928 -0.09978 -0.17301 0.61256 0.00002 0.02995 0.76564 -1.11899 0.00000 -0.02411 -0.00973 0.03595 0.03191 -0.00066 0.00644 0.00012 0.00232 0.00087 0.00177 0.00000 -0.00141 -0.00102 0.00737 -0.01980 -0.07226 0.09096 0.00000 -0.02690 0.14647 0.00000 -0.05412 0.00000 -0.15651 -0.52683 -0.69761 -0.88871 -0.00007 0.89252 -1.47660 -0.00036 0.24281 -0.25282 0.08258 -0.00008 -2.33549 0.20485 -0.06402 -0.00002 0.76137 -0.43989 0.07091 -0.94942 -0.00004 -0.08749 -1.85594 2.50129 0.00000 0.08729 0.08326 -0.12038 -0.10709 -0.02091 -0.02319 -0.00004 -0.00058 -0.00015 -0.00047 0.00000 -0.00029 -0.00007 0.07239 -0.09248 -0.14015 -0.20559 -0.00001 0.12057 -0.00857 0.00000 0.10517 0.00000 0.09158 -0.03428 0.00128 0.00659 0.00001 0.11601 0.08028 -0.00015 0.09667 0.10238 0.08668 0.00000 -0.05490 -0.12235 0.10127 0.00001 -0.05329 -0.09990 -0.21868 0.70643 0.00042 -0.57418 0.63865 0.96491 0.00000 0.00812 0.03825 0.03878 0.03042 0.00277 0.00688 0.00003 0.00244 0.00063 0.00065 0.00000 0.00261 0.00034 0.01003 -0.02315 -0.07196 -0.09491 0.00000 0.08690 0.00480 0.00000 0.16698 0.00000 0.51355 -0.35318 -0.59154 -0.21922 0.00023 1.56789 1.61395 -0.00070 0.44775 0.90877 0.62276 0.00007 0.99279 -0.34923 0.05910 0.00001 -0.75794 -0.75223 0.38553 -1.05681 -0.00085 1.15540 -0.95143 -2.12534 0.00000 -0.04048 -0.20782 -0.03561 -0.10743 -0.01350 -0.00614 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74252 1.22688 0.95871 1.02640 1.00796 0.86894 1.82739 1.83649 1.82410 0.16706 0.16438 0.16906 0.51981 0.63663 0.45769 0.12632 0.41100 0.49711 1.17422 0.81446 0.71055 0.83968 0.89486 0.90703 0.92382 0.22022 0.22873 0.26193 1.17451 0.81431 0.76587 0.71420 0.95319 0.94385 0.70009 0.19019 0.20972 0.36189 0.50309 0.23539 0.50566 0.24456 0.50308 0.23539 0.50652 0.23817 0.50498 0.25138 Mulliken charges: 1 1 2 3 4 5 6 7 8 P C C H H H H H 0.531530 -0.975487 -0.827827 0.261527 0.249781 0.261528 0.255308 0.243641 0.00000 -1.77112655e-01 -5.11420775e-01 -6.37107415e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4502 -1.2999 0.0000 1.3756 -24.6537 -28.0742 -28.0010 -0.3910 0.0000 0.0000 2.2559 -1.1646 -1.0914 -0.3910 0.0000 0.0000 4.0930 -15.0223 0.0005 -0.1387 -1.0847 0.0001 -2.5911 -3.6020 -0.0001 0.0002 -217.9970 -110.2795 -42.5198 -5.2949 -0.0003 -5.1734 -0.0002 -0.0011 -0.0005 -56.2088 -49.3069 -24.3836 -0.0005 -0.0002 1.1094 0 -420.2206853 1.275E-9 7.547E-4 1.6772278,-0.865832,-0.8113958,-0.2907309,0.0000003,-0.0000096 C01 [X(C2H5P1)] -0.1771127 -0.5114208 -0.0000064 @ 0.001213454 -0.000105004 0.000000152 -0.001935405 -0.001469150 0.000000454 -0.001934108 0.000202847 -0.000000278 0.000467019 0.000565707 0.000447014 0.000518267 0.000092198 0.000000379 0.000466915 0.000566896 -0.000447884 0.000662570 0.000096538 0.000000239 0.000541289 0.000049968 -0.000000076 54.995160999999996 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000138769 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 54.995160999999996 0 1 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11275.inp" -scrdir="/scratch/" chk=000138769-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 000138769 1 2 3 4 5 6 7 8 31 12 12 1 1 1 1 1 30.9737634 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 1 1 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| 0.001972 0.000764 0.009890 0.003224 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.700119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 96.6055276025 48 104 48 16 16 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;; 0.000000 1.914471 0.000000 1.713379 2.816044 0.000000 2.531159 1.104844 3.040663 0.000000 2.500993 1.102881 3.777384 1.791575 0.000000 2.531160 1.104847 3.040749 1.795316 1.791578 0.000000 2.446153 3.869425 1.095596 4.095992 4.770495 4.096071 0.000000 2.502340 2.886233 1.098737 2.870197 3.970830 2.870331 1.863660 0.000000 C2H5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;; 20.1462568 7.5454499 5.6902371 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= 528 NPrTT= 2423 LenC2= 527 LenP2D= 1957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.14D-02 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -420.004014592257 -420.007318898808 -0.003304306551 -420.207021111064 -0.199702212257 -420.206773598853 0.000247512211 -420.220418580646 -0.013644981793 -420.220706895050 -0.000288314404 -420.220709316500 -0.000002421449 -420.220709413538 -0.000000097038 -420.220681545547 0.000027867991 -420.220681577460 -0.000000031913 -420.220681577248 0.000000000212 -420.220681578337 -0.000000001089 -420.220681578387 -0.000000000050 -420.220681578387 0.000000000000 -420.220681578392 -0.000000000004 -420.220681578391 0.000000000000 -420.220681578 16 4.187856769200e+02 -1.187697081765e+03 2.520851956640e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1587396. IVT= 26134 IEndB= 26134 NGot= 939524096 MDV= 938805887 LenX= 938805887 LenY= 938803142 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= 1176 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1562052. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.90D-15 3.70D-09 XBig12= 1.32D+02 8.92D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.90D-15 3.70D-09 XBig12= 2.07D+01 1.43D+00. 24 vectors produced by pass 2 Test12= 1.90D-15 3.70D-09 XBig12= 1.93D-01 1.14D-01. 24 vectors produced by pass 3 Test12= 1.90D-15 3.70D-09 XBig12= 5.28D-05 1.82D-03. 9 vectors produced by pass 4 Test12= 1.90D-15 3.70D-09 XBig12= 2.09D-09 1.06D-05. 2 vectors produced by pass 5 Test12= 1.90D-15 3.70D-09 XBig12= 1.85D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 107 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.253 -6.120 44.334 0.000 0.000 25.841 117.287 -34.915 95.245 0.000 0.000 39.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT41.900S 2017-07-12T11:23:48.000+02:00 -76.33825 -9.90723 -9.89488 -6.31654 -4.53357 -4.53324 -4.52793 -0.67779 -0.61648 -0.48054 -0.39246 -0.36993 -0.36824 -0.31446 -0.22989 -0.22756 -0.08815 0.02980 0.08158 0.11730 0.15197 0.16541 0.19201 0.21665 0.25490 0.25520 0.26736 0.29353 0.31589 0.37180 0.41288 0.47633 0.47958 0.54269 0.74722 0.86160 0.98139 1.05041 1.05489 1.11343 1.13862 4.63461 4.69102 4.74383 6.21149 22.49335 22.55989 166.56413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 P C C H H H H H 0.531534 -0.975498 -0.827821 0.261529 0.249784 0.261531 0.255306 0.243635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 P C C 0.531534 -0.202654 -0.328880 0.00000 1.98148271e-01 5.03610280e-01 -6.10039126e-06 5.82531762e+01 -6.12027089e+00 4.43343971e+01 -7.10148250e-05 -1.64615699e-04 2.58409520e+01 -89.5393 -7.8572 0.0007 0.0041 0.0048 6.2823 39.8946 287.5145 588.7898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -88.0039 287.5129 588.7876 635.4508 845.4844 870.8360 891.5801 929.9262 983.4924 1319.6388 1416.6642 1450.5917 1460.5153 2988.1173 3082.4089 3093.2548 3107.3809 3206.0977 1.0936 2.4758 1.0227 5.6065 1.1954 1.2612 1.2390 3.0734 1.6741 1.1550 1.1515 1.0529 1.0527 1.0324 1.0566 1.1005 1.0999 1.1128 0.0050 0.1206 0.2089 1.3339 0.5035 0.5635 0.5803 1.5659 0.9540 1.1850 1.3616 1.3053 1.3230 5.4309 5.9147 6.2039 6.2576 6.7394 0.0000 0.6862 0.3927 11.6521 1.8396 84.2178 52.5500 9.0460 22.2625 9.8883 10.8037 5.3706 15.3020 15.7334 7.8607 15.2738 15.0461 6.0519 15 6 6 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.26 0.42 0.27 0.00 0.00 -0.57 0.26 -0.42 0.27 0.00 0.00 -0.03 0.00 0.00 -0.17 0.02 0.12 0.00 0.16 -0.12 0.00 -0.21 -0.10 0.00 0.34 -0.14 0.00 -0.02 -0.36 0.00 0.34 -0.14 0.00 -0.12 -0.43 0.00 -0.54 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.20 -0.10 -0.09 0.00 0.00 -0.14 0.20 0.10 -0.09 0.00 0.00 -0.68 0.00 0.00 0.63 0.18 0.14 0.00 -0.45 -0.26 0.00 0.08 -0.01 0.00 -0.33 -0.24 0.03 -0.43 -0.23 0.00 -0.33 -0.24 -0.03 0.15 -0.23 0.00 -0.13 0.04 0.00 0.02 0.01 0.00 -0.04 0.06 0.00 -0.06 -0.08 0.00 0.29 -0.02 -0.03 -0.34 -0.33 0.00 0.29 -0.02 0.03 -0.20 0.49 0.00 0.52 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.14 0.19 0.14 0.07 0.00 0.00 0.11 -0.19 -0.14 0.07 0.00 0.00 -0.73 0.00 0.00 -0.55 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.06 0.46 0.33 0.16 0.00 0.00 0.25 -0.46 -0.33 0.16 0.00 0.00 0.04 0.00 0.00 0.47 0.12 -0.07 0.00 0.03 -0.09 0.00 -0.29 0.19 0.00 -0.27 -0.01 0.04 0.31 0.28 0.00 -0.27 -0.01 -0.04 -0.41 0.57 0.00 -0.03 0.17 0.00 -0.03 0.09 0.00 0.07 -0.10 0.00 0.01 -0.15 0.00 -0.36 0.02 0.05 0.42 0.37 0.00 -0.36 0.02 -0.05 -0.08 0.24 0.00 0.49 -0.25 0.00 0.01 0.00 0.00 0.09 0.07 0.00 0.01 0.00 0.00 -0.48 -0.24 -0.22 -0.34 -0.44 0.00 -0.48 -0.24 0.22 -0.01 0.05 0.00 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.08 0.08 0.00 0.00 -0.12 -0.09 0.02 0.04 0.00 0.00 -0.12 0.09 0.14 -0.68 0.00 0.67 -0.09 0.00 0.00 -0.01 0.00 0.04 -0.04 0.00 -0.01 0.02 0.00 -0.16 0.49 0.35 -0.24 -0.35 0.00 -0.16 0.49 -0.35 0.03 -0.14 0.00 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.44 -0.18 -0.07 0.00 0.00 -0.74 -0.44 0.18 -0.07 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 -0.01 -0.35 0.51 -0.37 0.32 0.00 -0.01 -0.35 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 0.00 0.01 -0.02 -0.04 0.03 0.00 0.00 0.01 0.02 0.56 0.17 0.00 -0.18 -0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.03 0.42 -0.56 0.00 0.00 0.03 -0.03 -0.42 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 0.00 0.00 0.00 0.00 -0.03 -0.18 0.29 0.68 -0.54 0.00 -0.03 -0.18 -0.29 0.04 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.79 -0.20 0.00 -0.10 -0.56 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 15 6 6 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 60.01289 89.58196 239.18272 317.16450 0.99999 -0.00326 1.0E-5 0.00326 0.99999 1.0E-5 -1.0E-5 -1.0E-5 1.0 asymmetric 1 0.96687 0.36212 0.27309 20.14626 7.54545 5.69024 162439.4 413.67 847.13 914.27 1216.46 1252.94 1282.78 1337.95 1415.02 1898.66 2038.26 2087.08 2101.35 4299.23 4434.89 4450.50 4470.82 4612.85 0.061870 0.065745 0.066689 0.035925 -420.158812 -420.154937 -420.153992 -420.184757 41.256 12.574 64.749 0.000 0.000 0.000 0.889 2.981 38.196 0.889 2.981 23.434 39.478 6.612 3.119 1 0.685 1.697 1.489 2 0.946 1.056 0.469 0.299113e-16 -16.524165 -38.048297 0.858905e+12 11.933945 27.478924 0.554688e-28 -28.255951 -65.061732 1 0.666028e+00 -0.176507 -0.406423 2 0.256525e+00 -0.590870 -1.360527 0.159279e+01 0.202159 0.465489 1 0.133282e+01 0.124772 0.287299 2 0.106197e+01 0.026110 0.060121 0.100000e+01 0.000000 0.000000 0.182735e+08 7.261822 16.720963 0.295096e+05 4.469964 10.292472 000138769 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5036 1.2800 0.0000 1.3756 -24.7065 -27.7727 -28.0010 -0.4977 0.0000 0.0000 2.1202 -0.9460 -1.1743 -0.4977 0.0000 0.0000 -2.8794 6.3661 0.0001 0.9577 -1.2401 0.0000 3.1409 0.6132 -0.0002 0.0002 -218.5075 -105.2384 -42.5196 -3.5871 0.0003 -2.6498 0.0002 0.0011 0.0005 -56.2024 -49.2573 -24.0958 0.0005 0.0002 2.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -420.2206816 1.069E-9 7.639E-4 0.0618699 0.065745 C01 [X(C2H5P1)] -0.177152 -0.5113739 -0.0000061 0.3280449 0.1344659 0.0000036 0.2283027 0.3404888 0.0000038 -0.0000004 0.0000097 0.0373801 -0.1668635 -0.0574779 -0.0000015 -0.2948016 -0.2266012 -0.0000018 0.0000089 -0.0000068 -0.0127751 -0.1203982 -0.067088 -0.0000005 0.0808322 -0.1410577 0.0000057 0.0000046 0.0000011 -0.5432553 0.0266798 -0.0254782 0.0111628 -0.0623739 0.0082722 -0.1111824 -0.0220363 -0.0994364 -0.0311466 -0.0758134 0.0925814 -0.0000144 0.1111239 0.0360942 0.000013 -0.0000201 0.0000093 0.11696 0.0266846 -0.0254915 -0.0111457 -0.062382 0.0083059 0.1111676 0.0220457 0.0994309 -0.0311722 -0.0802746 -0.0474305 -0.0000031 -0.0193764 0.0886095 -0.0000007 0. -0.0000006 0.1912081 0.0619404 -0.0040813 -0.0000013 0.0186751 -0.1141117 -0.0000053 -0.0000024 -0.0000073 0.2728011 58.7351453|-5.5242194|43.852428|0.0000641|0.0001674|25.840952 0.28673560 -0.07871836 0.27466581 0.00000087 0.00000287 0.03273296 -0.07543256 -0.02275556 -0.00000113 0.38906142 -0.05100443 -0.07335014 -0.00000054 -0.09547935 0.45738318 -0.00000175 -0.00000132 -0.02531925 -0.00000079 0.00000163 0.50173150 -0.16888395 0.10715842 0.00000042 -0.02445151 0.01573031 -0.00000010 0.56130930 0.13871734 -0.18215978 -0.00000122 -0.01180279 0.01005449 0.00000010 0.00775679 0.56825606 0.00000093 -0.00000164 -0.02124353 -0.00000035 0.00000029 -0.00085951 0.00000254 0.00000622 0.08000229 -0.00879004 -0.01540064 -0.01399759 -0.03725435 -0.00326746 -0.01249845 0.00162923 -0.00073715 0.00024375 0.04339449 -0.00351051 -0.01034576 -0.00778183 0.00071402 -0.12950101 -0.12978068 0.00225631 0.00146020 0.00052539 0.00241956 0.13857260 0.00363418 0.00294563 0.00058776 -0.00412052 -0.12431429 -0.21668200 0.00004464 0.00041135 0.00091062 0.00379328 0.13601898 0.23475172 -0.01239775 0.01377344 -0.00000108 -0.21551781 0.13345971 -0.00001819 -0.00551564 -0.00407338 -0.00000019 0.00056064 -0.00230086 -0.00216665 0.23268270 -0.01389399 0.00696315 -0.00000125 0.12774276 -0.13438964 0.00001249 -0.00453704 -0.00277320 -0.00000018 0.01527806 -0.01024313 0.00196309 -0.13887134 0.14953256 0.00000025 0.00000043 -0.00124325 -0.00001788 0.00001296 -0.04300594 0.00000005 -0.00000012 -0.00019177 0.02182355 -0.01588070 -0.00030886 0.00001905 -0.00001415 0.04446410 -0.00879071 -0.01539798 0.01399844 -0.03725623 -0.00328047 0.01251922 0.00162856 -0.00073726 -0.00024357 0.00013133 0.00045746 -0.00055501 0.00056290 0.01527563 -0.02182506 0.04339547 -0.00351140 -0.01034422 0.00778225 0.00069957 -0.12946988 0.12976787 0.00225593 0.00145969 -0.00052513 0.00045952 0.00967953 -0.01736017 -0.00230237 -0.01024141 0.01588155 0.00243467 0.13853887 -0.00363430 -0.00294588 0.00058829 0.00414035 0.12430015 -0.21670630 -0.00004464 -0.00041134 0.00091073 0.00055714 0.01735696 -0.01906212 0.00216705 -0.00196017 -0.00031284 -0.00381544 -0.13600444 0.23477942 -0.00975178 -0.01139623 -0.00000019 -0.00170461 0.00451702 -0.00000017 -0.31348003 -0.08498452 -0.00000227 0.00056759 0.00018602 -0.00007679 -0.00095579 -0.00097337 0.00000007 0.00056741 0.00018593 0.00007688 0.32629106 0.01726096 0.00499933 0.00000019 0.00256148 -0.00312827 -0.00000016 -0.08201013 -0.07210718 -0.00000090 0.00006656 -0.00013045 0.00026316 0.00105589 0.00110338 0.00000001 0.00006667 -0.00013043 -0.00026309 0.08730609 0.07412795 0.00000018 0.00000023 -0.00404352 0.00000012 -0.00000060 0.00824634 -0.00000208 -0.00000089 -0.02805623 0.00172630 0.00112320 0.00010810 0.00000015 0.00000029 0.00091264 -0.00172675 -0.00112319 0.00010796 0.00000241 0.00000105 0.01856727 -0.00268881 0.02273690 0.00000025 0.00255564 -0.00067532 0.00000024 -0.05223595 -0.04413904 -0.00000084 -0.00023889 -0.00022199 -0.00055313 0.00058075 -0.00002071 -0.00000003 -0.00023873 -0.00022185 0.00055297 -0.00153385 -0.02630751 -0.00000034 0.05379984 -0.00533961 -0.01042841 -0.00000047 -0.00168013 0.00240128 0.00000008 -0.04861059 -0.32419027 -0.00000406 0.00118157 0.00050803 0.00007226 -0.00074109 0.00004830 0.00000002 0.00118127 0.00050786 -0.00007219 0.00515906 -0.00473432 -0.00000008 0.04884951 0.33588753 -0.00000036 -0.00000032 0.01794055 0.00000020 0.00000039 -0.00740484 -0.00000083 -0.00000411 -0.03147261 -0.00164797 -0.00158131 -0.00030523 -0.00000015 -0.00000011 -0.00031410 0.00164816 0.00158127 -0.00030513 0.00000006 -0.00000026 0.00415745 0.00000089 0.00000445 0.01770391 -0.00123487 0.00009903 -0.00000010 0.00197216 0.00148550 -0.00000080 0.00194826 -0.00020774 0.00000026 -0.00047616 -0.00056860 -0.00044683 -0.00052771 -0.00008987 -0.00000030 -0.00047609 -0.00056986 0.00044793 -0.00066537 -0.00009541 -0.00000026 -0.00054023 -0.00005305 0.00000010 0.001234868 -0.000099035 0.000000101 -0.001972156 -0.001485498 0.000000805 -0.001948264 0.000207741 -0.000000263 0.000476156 0.000568599 0.000446829 0.000527711 0.000089869 0.000000302 0.000476088 0.000569863 -0.000447927 0.000665372 0.000095411 0.000000255 0.000540225 0.000053050 -0.000000101 54.995160999999996 AuxInfo=1/0/N:3,2,1/CRV:1.3,3.2/rA:8P2CC3HHHHH/rB:s1;s1;s2;s2;s2;s3;s3;/rC:;;;;;;;;