Gaussian 09 GINC-KIMIK2034 CBGUSER 000139636 EM64L-G09RevD.01 15-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 68.9705674 0 1 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18302.inp" -scrdir="/scratch/" chk=000139636.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 000139636 1 2 3 4 31 19 19 1 30.9737634 18.9984033 18.9984033 1.0078250 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 1 1 1 2 3 4 1.575 1.575 1.415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 3 1 1 1 3 4 4 94.7909 98.0993 98.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 2 1 4 3 -96.0539 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 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 4 4 4 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= 300 NPrTT= 1443 LenC2= 294 LenP2D= 1155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 2.48D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.11328 0.16000 0.18344 0.21891 0.28213 0.56364 RFO step: Lambda=-1.01386494D-07 EMin= 1.13280114D-01 1 2 0.00096059 0.00000064 0.00000309 0.00000303 R1 R2 R3 A1 A2 A3 D1 3.28825 3.28825 2.78716 1.72147 1.65104 1.65104 -1.72900 0.00010 0.00010 -0.00022 -0.00008 -0.00018 -0.00018 0.00011 0.00009 0.00009 -0.00112 -0.00090 -0.00085 -0.00085 0.00108 0.00039 0.00039 -0.00028 0.00004 0.00008 0.00008 -0.00005 0.00048 0.00048 -0.00140 -0.00086 -0.00078 -0.00078 0.00102 3.28873 3.28873 2.78576 1.72061 1.65027 1.65027 -1.72798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000146 0.001329 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.331872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 1.7401 1.7401 1.4749 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 A1 A2 A3 2 2 3 1 1 1 3 4 4 98.6331 94.5978 94.5978 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 1 0 0 0 0 68.9705674 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;; 0.000000 1.575043 0.000000 1.575043 2.318600 0.000000 1.414986 2.260738 2.260738 0.000000 22.8957442 9.5554024 7.0863417 -4.65817 -4.64884 -1.16837 -1.12002 -0.61495 -0.47723 -0.46984 -0.43136 -0.37689 -0.37371 -0.36387 -0.25081 -0.05515 -0.01595 0.06594 0.32168 0.37068 0.39094 0.39515 0.66637 0.75851 0.76090 0.81530 0.82450 0.88615 0.94684 1.46814 1.76201 4.55581 4.61053 4.63272 6.08144 52.80418 52.92395 166.42182 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 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 -76.46240 -24.28936 -24.28935 -6.44210 -4.66175 -4.65817 -4.64884 -1.16837 -1.12002 -0.61495 -0.47723 -0.46984 -0.43136 -0.37689 -0.37371 -0.36387 -0.25081 -0.05515 -0.01595 0.06594 0.32168 0.37068 0.39094 0.39515 0.66637 0.75851 0.76090 0.81530 0.82450 0.88615 0.94684 1.46814 1.76201 4.55581 4.61053 4.63272 6.08144 52.80418 52.92395 166.42182 0.39762 0.00000 0.00000 -0.11312 0.00000 0.00145 -0.00247 0.01080 0.00000 0.02631 0.00029 0.00000 0.00702 0.00000 0.00709 0.00000 0.01375 0.00000 0.00479 -0.01989 -0.02457 0.00111 0.00203 0.00000 0.00115 0.00000 0.00133 0.00467 0.00000 0.00966 0.00000 0.00000 0.00297 0.00242 0.00000 -0.00464 0.10831 0.00000 -0.00019 -1.51632 0.66913 0.00000 0.00000 -0.31650 0.00000 0.00413 -0.00700 0.03163 0.00000 0.07764 0.00093 0.00000 0.02091 0.00000 0.02109 0.00000 0.04110 0.00000 0.01423 -0.05886 -0.07025 0.00207 0.00531 0.00000 0.00318 0.00000 0.00531 0.01169 0.00000 0.02850 0.00000 0.00000 0.00798 0.00893 0.00000 -0.01747 0.43449 0.00000 -0.00004 1.80671 0.01426 -0.00002 0.00000 0.53285 0.00000 -0.00747 0.01266 -0.06686 0.00000 -0.17022 -0.00284 0.00000 -0.04774 0.00000 -0.04809 0.00000 -0.09556 0.00000 -0.03229 0.13132 0.13296 0.00707 -0.00531 0.00000 -0.00495 0.00000 -0.02547 -0.00511 0.00000 -0.06255 0.00000 0.00000 -0.01072 -0.04072 0.00000 0.08329 -2.44933 0.00000 -0.00004 -1.26168 -0.00489 -0.00002 0.00000 0.57518 0.00000 -0.00722 0.01224 -0.11543 0.00000 -0.29806 0.00111 0.00000 -0.07448 0.00000 -0.07615 0.00000 -0.14638 0.00000 -0.05859 0.25845 0.44040 -0.06493 -0.05107 0.00000 -0.02652 0.00000 0.03629 -0.16325 0.00000 -0.16387 0.00000 0.00000 -0.07953 0.02344 0.00000 -0.05959 2.84462 0.00000 0.00495 0.82124 0.00177 -0.00028 0.00000 0.05294 0.00000 0.00071 -0.00192 0.20500 0.00000 0.59480 -0.04449 0.00000 0.13714 0.00000 0.11291 0.00000 0.24322 0.00000 0.09872 -0.61289 -2.13738 0.46761 0.17122 0.00000 0.07454 0.00000 -0.02938 0.78663 0.00000 0.87349 0.00000 0.00000 -0.25253 0.06556 0.00000 0.02008 -1.61370 0.00000 0.03417 -0.33316 -0.00076 0.00271 0.00000 -0.01605 0.00000 0.00348 0.00041 0.02810 0.00000 0.19360 0.15656 0.00000 0.12027 0.00000 0.24294 0.00000 0.48768 0.00000 0.10870 -0.84096 2.85865 -1.06341 -0.08897 0.00000 0.12203 0.00000 -1.14700 -0.19761 0.00000 -0.99751 0.00000 0.00000 2.17721 -0.16036 0.00000 -0.41132 0.69960 0.00000 -0.24102 0.14360 0.00000 0.00000 0.00000 0.00000 0.92762 0.00000 0.00000 0.00000 -0.06449 0.00000 0.00000 0.13505 0.00000 -0.00099 0.00000 -0.00700 0.00000 -0.19128 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30013 0.00000 -0.00137 0.00000 0.00000 -0.05090 0.00000 -0.01945 0.03781 0.00000 0.00000 -0.18154 0.00000 0.00000 0.00102 0.00000 0.00000 0.00011 -0.00002 0.00000 0.01886 0.00000 0.81165 -0.44899 -0.05822 0.00000 -0.01401 0.09660 0.00000 0.07255 0.00000 0.07037 0.00000 0.08838 0.00000 -0.15080 0.06630 0.02175 0.06869 0.28883 0.00000 -0.02263 0.00000 0.05049 -0.03828 0.00000 -0.00391 0.00000 0.00000 -0.05662 0.03293 0.00000 -0.17638 0.00261 0.00000 0.00241 0.00165 -0.00007 0.00000 0.00000 -0.01122 0.00000 0.44918 0.81209 0.00387 0.00000 0.05327 0.11559 0.00000 -0.06875 0.00000 0.01283 0.00000 -0.13582 0.00000 -0.10056 -0.14000 0.08223 0.22922 -0.07032 0.00000 0.00192 0.00000 0.07065 -0.01923 0.00000 0.08468 0.00000 0.00000 -0.00720 -0.18808 0.00000 -0.03041 -0.00102 0.00000 0.00043 -0.00051 0.00000 0.00000 0.00005 0.00000 0.23185 0.00000 0.00000 0.00000 -0.00949 0.00000 0.00000 0.01722 0.00000 0.00003 0.00000 -0.00312 0.00000 -0.02311 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06355 0.00000 -0.00062 0.00000 0.00000 -0.04143 0.00000 -0.00647 0.05680 0.00000 0.00000 1.35888 0.00000 0.00000 -0.00271 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00551 0.00000 0.20259 -0.11180 -0.01010 0.00000 -0.00217 0.01276 0.00000 0.01112 0.00000 0.00704 0.00000 0.01040 0.00000 -0.01694 0.00355 -0.00348 0.01395 0.06187 0.00000 -0.01267 0.00000 0.02283 -0.03185 0.00000 -0.01885 0.00000 0.00000 -0.03239 -0.22903 0.00000 1.34069 0.08250 0.00000 0.00465 0.00750 0.00003 -0.00002 0.00000 -0.00334 0.00000 0.11217 0.20240 0.00092 0.00000 0.00910 0.01724 0.00000 -0.00994 0.00000 0.00146 0.00000 -0.01600 0.00000 -0.01075 -0.01906 0.01592 0.06648 -0.01652 0.00000 -0.00061 0.00000 -0.00175 0.00031 0.00000 -0.00832 0.00000 0.00000 -0.00139 1.31798 0.00000 0.23418 -0.02455 0.00000 0.00190 -0.00259 0.00000 0.00000 0.00030 0.00000 0.03814 0.00000 0.00000 0.00000 0.09831 0.00000 0.00000 -0.29001 0.00000 0.00306 0.00000 0.01668 0.00000 0.46019 0.00000 0.00000 0.00000 0.00000 0.00000 1.30034 0.00000 0.01032 0.00000 0.00000 0.56030 0.00000 0.21327 -0.46339 0.00000 0.00000 -1.22332 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00014 0.00042 0.00000 0.00282 0.00000 0.03361 -0.01847 0.09891 0.00000 0.04900 -0.20856 0.00000 -0.15720 0.00000 -0.14724 0.00000 -0.19264 0.00000 0.36372 -0.14841 -0.08281 -0.28603 -1.24848 0.00000 0.13766 0.00000 -0.37306 0.41961 0.00000 0.21967 0.00000 0.00000 0.44525 0.19701 0.00000 -1.21643 -0.16887 0.00000 -0.03915 -0.02504 -0.00004 0.00010 0.00000 -0.00105 0.00000 0.01815 0.03204 -0.00930 0.00000 -0.12278 -0.24953 0.00000 0.14572 0.00000 -0.03376 0.00000 0.30565 0.00000 0.24296 0.40300 -0.28993 -1.12327 0.30582 0.00000 -0.00363 0.00000 -0.27285 0.01929 0.00000 -0.25758 0.00000 0.00000 0.08645 -1.09648 0.00000 -0.21517 0.03981 0.00000 -0.00942 0.00601 0.00000 0.00000 0.00062 0.00000 -0.00759 0.00000 0.00000 0.00000 -0.00699 0.00000 0.00000 -0.04907 0.00000 -0.01479 0.00000 0.12212 0.00000 0.93964 0.00000 0.00000 0.00000 0.00000 0.00000 -1.29761 0.00000 0.01394 0.00000 0.00000 -0.01573 0.00000 -0.61385 -0.35001 0.00000 0.00000 0.41788 0.00000 0.00000 -0.05114 0.00000 0.00000 0.00000 0.00101 0.00000 -0.00024 0.00000 -0.00618 0.00305 -0.00398 0.00000 -0.04525 -0.03050 0.00000 -0.09972 0.00000 -0.02019 0.00000 -0.18652 0.00000 0.86342 -0.45227 0.47396 0.17969 1.25829 0.00000 0.30607 0.00000 0.13761 -0.16021 0.00000 -0.05484 0.00000 0.00000 0.72832 -0.06239 0.00000 0.33884 0.00433 0.00000 -0.08818 -0.00116 0.00011 -0.00074 0.00000 0.00187 0.00000 -0.00547 -0.00711 -0.00781 0.00000 -0.02615 -0.14699 0.00000 0.11109 0.00000 0.03024 0.00000 0.19575 0.00000 0.64542 0.77733 -0.31562 1.73979 -0.29413 0.00000 0.02641 0.00000 1.16481 0.51131 0.00000 0.49800 0.00000 0.00000 -0.70195 0.53518 0.00000 0.23431 -0.10181 0.00000 0.06971 -0.02046 0.00000 0.40981 0.40982 -0.00005 -0.00019 -0.00016 0.00009 -0.09493 -0.10206 0.04412 -0.01574 -0.02880 -0.00338 -0.00043 -0.00211 -0.00001 0.00415 0.02334 0.02458 -0.02423 0.01902 -0.01396 -0.00511 0.00334 0.00089 0.00009 -0.01310 0.00202 0.02598 0.01376 0.01521 0.10622 -0.10689 0.00109 -0.00541 -0.00028 -0.00148 -1.22674 -1.22686 0.00008 0.00000 0.32575 0.32579 -0.00003 -0.00016 -0.00018 0.00011 -0.12559 -0.13487 0.05877 -0.02127 -0.03859 -0.00436 -0.00056 -0.00299 -0.00028 0.00577 0.03010 0.03221 -0.03230 0.02477 -0.01978 -0.00833 0.00558 0.00023 0.00002 -0.01801 0.00145 0.03804 0.02094 0.02408 0.17137 -0.17567 0.00133 -0.00580 0.00181 -0.00033 1.32816 1.33226 -0.00034 0.00002 0.00459 0.00431 0.00000 -0.00025 0.00033 -0.00030 0.36739 0.39155 -0.17887 0.07129 0.12234 0.01031 0.00145 0.01411 0.00797 -0.02179 -0.06491 -0.08116 0.09347 -0.05400 0.08221 0.05906 -0.04299 0.02243 0.00254 0.06287 0.02450 -0.18993 -0.12347 -0.16260 -1.27583 1.42301 -0.00743 0.01067 -0.06600 -0.02739 -0.26099 -0.29214 -0.00486 -0.00005 -0.00305 -0.00218 -0.00009 0.00080 -0.00079 0.00050 0.32081 0.37070 -0.20472 0.03938 0.12013 0.02932 0.00571 -0.03565 -0.05110 -0.02853 -0.40193 -0.37193 0.32899 -0.52175 0.10444 -0.23011 0.24589 -0.14337 -0.01074 0.16001 -0.06988 0.02240 0.15983 0.25836 1.46697 -2.11921 0.01676 0.04299 0.21167 0.05823 0.18449 0.27171 0.00945 0.00002 -0.00058 -0.00063 0.00010 -0.00033 -0.00015 0.00011 -0.08641 -0.06991 -0.17257 0.28936 0.23577 0.27805 -0.04415 -0.02385 0.48703 0.02596 0.04291 0.22203 -0.20341 -0.12093 -0.05083 -0.17127 0.20724 -0.45487 -0.00690 0.19077 -0.23162 -0.25970 -0.18045 -0.51921 0.16147 -0.03129 0.00639 -0.02945 -0.04542 -0.02140 0.00775 0.00400 -0.00323 0.00001 -0.00056 -0.00058 0.00006 -0.00020 -0.00028 0.00018 -0.07188 -0.07325 -0.16048 0.04634 0.39792 -0.22900 0.01487 0.39501 -0.25448 0.16277 0.28349 0.06402 -0.11662 -0.12755 -0.02633 -0.13308 0.14388 0.41945 -0.00892 0.18554 -0.30112 -0.50598 -0.22158 0.31244 0.08185 -0.05503 0.00250 -0.04591 -0.02643 -0.01567 0.00604 0.00461 -0.00237 0.00000 -0.00005 -0.00003 0.00002 0.00003 -0.00008 -0.00013 -0.00309 -0.00277 -0.03320 -0.22865 0.00503 0.27182 0.53394 0.27182 0.04495 -0.27474 0.00660 -0.09147 -0.10862 0.05544 -0.10303 0.00394 -0.00354 0.03074 -0.61996 0.40505 0.41500 0.01093 -0.16803 0.00050 -0.00262 -0.05224 0.01510 0.00011 0.00793 -0.00132 0.00000 0.00261 -0.00033 0.00010 0.00077 0.00057 0.00150 0.00103 0.00104 -0.00075 -0.02568 -0.03102 -0.05976 0.14287 0.10863 0.13619 -0.02045 -0.01444 0.23747 0.00295 0.07303 0.22638 -0.18105 0.18274 -0.04535 0.06516 0.04394 0.59966 0.01271 -0.38207 0.43070 0.51684 0.31881 0.86233 -0.41665 0.46014 0.01275 -0.11244 -0.12571 -0.10036 -0.02653 -0.04921 -0.01913 0.00010 0.00062 0.00054 0.00144 0.00069 0.00124 -0.00085 -0.02046 -0.03236 -0.05439 0.01640 0.17803 -0.12370 0.00607 0.21061 -0.10403 0.09227 0.24367 0.05595 -0.09076 0.11093 -0.06393 -0.07417 -0.03232 -0.45607 0.01762 -0.37875 0.54501 0.83070 0.40514 -0.50491 -0.31641 0.35343 0.01637 -0.08245 -0.11438 -0.09743 -0.02760 -0.03530 -0.01859 -0.00001 0.00015 0.00001 -0.00016 -0.00009 0.00034 0.00038 -0.00040 -0.00216 -0.01292 -0.09905 0.00469 0.12944 0.27333 0.13797 0.02215 -0.15252 -0.00471 -0.10428 -0.09633 0.00917 -0.11005 0.02235 0.00346 -0.04008 0.80542 -0.63361 -0.64362 -0.01486 0.23691 -0.00098 0.00430 0.17457 -0.02050 -0.00021 -0.02807 0.00860 0.00000 -0.01322 0.00214 0.00000 0.40981 -0.40982 -0.00005 0.00019 -0.00016 0.00009 -0.09493 0.10206 0.04412 -0.01574 0.02880 -0.00338 0.00043 -0.00211 0.00001 0.00415 -0.02334 0.02458 -0.02423 0.01902 -0.01396 -0.00511 -0.00334 0.00089 -0.00009 -0.01310 0.00202 -0.02598 0.01376 -0.01521 -0.10622 -0.10689 0.00109 0.00541 -0.00028 -0.00148 1.22674 -1.22686 0.00008 0.00000 0.32575 -0.32579 -0.00003 0.00016 -0.00018 0.00011 -0.12559 0.13487 0.05877 -0.02127 0.03859 -0.00436 0.00056 -0.00299 0.00028 0.00577 -0.03010 0.03221 -0.03230 0.02477 -0.01978 -0.00833 -0.00558 0.00023 -0.00002 -0.01801 0.00145 -0.03804 0.02094 -0.02408 -0.17137 -0.17567 0.00133 0.00580 0.00181 -0.00033 -1.32816 1.33226 -0.00034 0.00002 0.00459 -0.00431 0.00000 0.00025 0.00033 -0.00030 0.36739 -0.39155 -0.17887 0.07129 -0.12234 0.01031 -0.00145 0.01411 -0.00797 -0.02179 0.06491 -0.08116 0.09347 -0.05400 0.08221 0.05906 0.04299 0.02243 -0.00254 0.06287 0.02450 0.18993 -0.12347 0.16260 1.27583 1.42301 -0.00743 -0.01067 -0.06600 -0.02739 0.26099 -0.29214 -0.00486 -0.00005 -0.00305 0.00218 -0.00009 -0.00080 -0.00079 0.00050 0.32081 -0.37070 -0.20472 0.03938 -0.12013 0.02932 -0.00571 -0.03565 0.05110 -0.02853 0.40193 -0.37193 0.32899 -0.52175 0.10444 -0.23011 -0.24589 -0.14337 0.01074 0.16001 -0.06988 -0.02240 0.15983 -0.25836 -1.46697 -2.11921 0.01676 -0.04299 0.21167 0.05823 -0.18449 0.27171 0.00945 -0.00002 0.00058 -0.00063 -0.00010 -0.00033 0.00015 -0.00011 0.08641 -0.06991 0.17257 -0.28936 0.23577 -0.27805 -0.04415 0.02385 0.48703 -0.02596 0.04291 -0.22203 0.20341 0.12093 0.05083 0.17127 0.20724 0.45487 -0.00690 -0.19077 0.23162 -0.25970 0.18045 -0.51921 0.16147 0.03129 -0.00639 -0.02945 0.04542 0.02140 0.00775 -0.00400 0.00323 0.00001 -0.00056 0.00058 0.00006 0.00020 -0.00028 0.00018 -0.07188 0.07325 -0.16048 0.04634 -0.39792 -0.22900 -0.01487 0.39501 0.25448 0.16277 -0.28349 0.06402 -0.11662 -0.12755 -0.02633 -0.13308 -0.14388 0.41945 0.00892 0.18554 -0.30112 0.50598 -0.22158 -0.31244 -0.08185 -0.05503 0.00250 0.04591 -0.02643 -0.01567 -0.00604 0.00461 -0.00237 0.00000 -0.00005 0.00003 0.00002 -0.00003 -0.00008 -0.00013 -0.00309 0.00277 -0.03320 -0.22865 -0.00503 0.27182 -0.53394 0.27182 -0.04495 -0.27474 -0.00660 -0.09147 -0.10862 0.05544 -0.10303 0.00394 0.00354 0.03074 0.61996 0.40505 0.41500 -0.01093 -0.16803 -0.00050 0.00262 -0.05224 0.01510 -0.00011 0.00793 -0.00132 0.00000 0.00261 -0.00033 -0.00010 -0.00077 0.00057 -0.00150 0.00103 -0.00104 0.00075 0.02568 -0.03102 0.05976 -0.14287 0.10863 -0.13619 -0.02045 0.01444 0.23747 -0.00295 0.07303 -0.22638 0.18105 -0.18274 0.04535 -0.06516 0.04394 -0.59966 0.01271 0.38207 -0.43070 0.51684 -0.31881 0.86233 -0.41665 -0.46014 -0.01275 -0.11244 0.12571 0.10036 -0.02653 0.04921 0.01913 0.00010 0.00062 -0.00054 0.00144 -0.00069 0.00124 -0.00085 -0.02046 0.03236 -0.05439 0.01640 -0.17803 -0.12370 -0.00607 0.21061 0.10403 0.09227 -0.24367 0.05595 -0.09076 0.11093 -0.06393 -0.07417 0.03232 -0.45607 -0.01762 -0.37875 0.54501 -0.83070 0.40514 0.50491 0.31641 0.35343 0.01637 0.08245 -0.11438 -0.09743 0.02760 -0.03530 -0.01859 -0.00001 0.00015 -0.00001 -0.00016 0.00009 0.00034 0.00038 -0.00040 0.00216 -0.01292 -0.09905 -0.00469 0.12944 -0.27333 0.13797 -0.02215 -0.15252 0.00471 -0.10428 -0.09633 0.00917 -0.11005 0.02235 -0.00346 -0.04008 -0.80542 -0.63361 -0.64362 0.01486 0.23691 0.00098 -0.00430 0.17457 -0.02050 0.00021 -0.02807 0.00860 0.00000 -0.01322 0.00214 -0.00010 -0.00007 0.00000 -0.00157 0.00000 0.00090 0.00120 0.00946 0.00000 0.14774 0.17579 0.00000 -0.01627 0.00000 0.15514 0.00000 -0.19962 0.00000 0.11225 0.15524 -0.11840 0.23502 0.03675 0.00000 -0.03863 0.00000 -0.71344 0.31504 0.00000 -1.10603 0.00000 0.00000 -0.12987 -0.18379 0.00000 -0.06655 0.11333 0.00000 0.00560 0.01918 0.00020 -0.00088 0.00000 0.00327 0.00000 -0.00331 -0.00198 -0.00656 0.00000 0.09008 0.11238 0.00000 0.00079 0.00000 0.17198 0.00000 -0.32147 0.00000 0.75119 1.25045 -0.79138 0.66124 -0.02122 0.00000 0.03689 0.00000 1.52519 -0.03714 0.00000 1.60313 0.00000 0.00000 -0.73110 0.27941 0.00000 0.24440 -0.19636 0.00000 0.08260 -0.03761 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S 0.74263 1.22671 0.96000 1.02279 1.11444 0.73138 1.81964 1.82865 1.83796 0.17073 0.16666 0.16225 0.38306 0.52625 0.68961 0.07057 0.19597 0.45154 1.13093 0.86147 1.00913 0.96662 1.27601 1.26864 1.40795 0.48114 0.48283 0.54876 1.13093 0.86147 1.00913 0.96662 1.27601 1.26864 1.40795 0.48114 0.48283 0.54876 0.53164 0.50053 0.0000 -1.9715 -0.8019 2.1283 -25.8813 -22.9713 -22.5441 0.0000 0.0000 1.3505 -2.0824 0.8276 1.2548 0.0000 0.0000 1.3505 0.0000 17.9589 3.8218 0.0000 2.5532 0.7793 0.0000 6.5992 -0.9206 0.0000 -107.0291 -72.5347 -34.4637 0.0000 0.0000 0.0000 0.0833 0.0000 -2.8861 -27.7719 -22.1567 -18.3516 -0.6454 0.0000 0.0000 0 0 0 0 68.9705674 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;; 0.000000 1.740068 0.000000 1.740068 2.639065 0.000000 1.474900 2.369519 2.369519 0.000000 20.4363674 7.4080842 5.6894800 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= 40 40 40 40 40 MxSgAt= 4 MxSgA2= 4. 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 4 4 4 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 4 4 4 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 4 4 4 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 4 4 4 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= 300 NPrTT= 1443 LenC2= 294 LenP2D= 1136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 2.65D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 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= 40 40 40 40 40 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 0 1 -541.166702836759 -541.161838921250 0.004863915508 -541.245720700248 -0.083881778997 -541.246829105569 -0.001108405322 -541.247364036387 -0.000534930818 -541.247370400412 -0.000006364025 -541.247541657576 -0.000171257164 -541.247541700849 -0.000000043273 -541.247541701196 -0.000000000347 -541.247541704819 -0.000000003623 -541.247541704997 -0.000000000178 -541.247541705001 -0.000000000004 -541.247541705003 -0.000000000001 -541.247541705 13 5.400804305517e+02 -1.526978189865e+03 3.266268178670e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1221130. IVT= 23838 IEndB= 23838 NGot= 939524096 MDV= 939163649 LenX= 939163649 LenY= 939161608 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39976919e-12 -7.75640621e-01 -3.15504529e-01 1 2 3 4 15 9 9 1 0.000000000 -0.133986545 0.027341500 0.086353072 0.068216140 -0.001678865 -0.086353072 0.068216140 -0.001678865 0.000000000 -0.002445734 -0.023983771 0.133986545 0.060213081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.279185903783 -541.279204999675 -0.000019095892 -541.279205164989 -0.000000165314 -541.279210195791 -0.000005030802 -541.279210245045 -0.000000049254 -541.279210246315 -0.000000001270 -541.279210246543 -0.000000000228 -541.279210246543 0.000000000000 -541.279210247 8 5.393887051879e+02 -1.504407496940e+03 3.159854891342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1221130. IVT= 23838 IEndB= 23838 NGot= 939524096 MDV= 939163649 LenX= 939163649 LenY= 939161608 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= 820 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 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 -76.476764 -24.279510 -24.279502 -6.448325 -4.667931 -4.665538 -4.657286 -1.095850 -1.072359 -0.614919 -0.441351 -0.440537 -0.391658 -0.350554 -0.349311 -0.345413 -0.273107 -0.090873 -0.079130 0.010513 0.329040 0.360049 0.361573 0.390445 0.687399 0.756639 0.759163 0.835589 0.843252 0.894216 0.924502 1.380877 1.742644 4.546051 4.575362 4.576742 6.026704 52.767709 52.905240 166.350568 106.131669 37.170519 37.172421 15.605459 14.669301 14.672199 14.682681 3.669897 3.908726 2.530725 2.959407 2.118745 2.538721 3.023654 3.170180 3.240055 2.429994 2.373890 2.611736 2.064841 2.120548 2.563084 2.344680 1.979501 3.430324 3.487022 2.819495 3.210199 3.461098 3.048494 3.519908 5.966732 6.240953 11.438654 11.449099 11.440260 25.303220 135.468228 135.446381 431.136531 5.393887051879D+02 PT63.600S 2017-07-15T05:54:25.000+02:00 Mulliken charges: 1 1 2 3 4 P F F H 0.899158 -0.433490 -0.433490 -0.032178 0.00000 -4.66554 -4.65729 -1.09585 -1.07236 -0.61492 -0.44135 -0.44054 -0.39166 -0.35055 -0.34931 -0.34541 -0.27311 -0.09087 -0.07913 0.01051 0.32904 0.36005 0.36157 0.39045 0.68740 0.75664 0.75916 0.83559 0.84325 0.89422 0.92450 1.38088 1.74264 4.54605 4.57536 4.57674 6.02670 52.76771 52.90524 166.35057 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 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 -76.47676 -24.27951 -24.27950 -6.44832 -4.66793 -4.66554 -4.65729 -1.09585 -1.07236 -0.61492 -0.44135 -0.44054 -0.39166 -0.35055 -0.34931 -0.34541 -0.27311 -0.09087 -0.07913 0.01051 0.32904 0.36005 0.36157 0.39045 0.68740 0.75664 0.75916 0.83559 0.84325 0.89422 0.92450 1.38088 1.74264 4.54605 4.57536 4.57674 6.02670 52.76771 52.90524 166.35057 0.39763 0.00000 0.00000 -0.11317 0.00000 0.00108 -0.00209 0.00809 0.00000 0.02838 0.00000 -0.00046 0.00793 0.00607 0.00000 0.00000 0.01290 0.00000 0.00908 -0.01645 -0.02313 0.00000 0.00719 0.00365 0.00090 0.00000 0.00245 -0.00415 0.00000 0.00960 0.00000 0.00000 0.00235 0.00196 0.00000 -0.00180 0.10839 0.00000 0.00004 -1.51614 0.66914 0.00000 0.00000 -0.31665 0.00000 0.00308 -0.00593 0.02370 0.00000 0.08378 0.00000 -0.00121 0.02364 0.01816 0.00000 0.00000 0.03859 0.00000 0.02702 -0.04876 -0.06585 0.00000 0.02007 0.00964 0.00269 0.00000 0.00813 -0.01085 0.00000 0.02828 0.00000 0.00000 0.00761 0.00714 0.00000 -0.00669 0.43449 0.00000 0.00007 1.80591 0.01422 0.00001 0.00000 0.53331 0.00000 -0.00558 0.01072 -0.05029 0.00000 -0.18447 0.00000 0.00135 -0.05427 -0.04231 0.00000 0.00000 -0.08986 0.00000 -0.06189 0.10963 0.12197 0.00000 -0.03340 -0.01007 -0.00617 0.00000 -0.02660 0.01033 0.00000 -0.06182 0.00000 0.00000 -0.02484 -0.03163 0.00000 0.03079 -2.44239 0.00000 -0.00116 -1.25751 -0.00485 -0.00004 0.00000 0.57548 0.00000 -0.00517 0.01022 -0.08688 0.00000 -0.31814 0.00000 0.01089 -0.08435 -0.06299 0.00000 0.00000 -0.13696 0.00000 -0.10833 0.20851 0.42634 0.00000 -0.14492 -0.10236 -0.01293 0.00000 -0.00530 0.12271 0.00000 -0.16190 0.00000 0.00000 -0.00327 0.01504 0.00000 -0.01990 2.81980 0.00000 0.00271 0.81341 0.00172 -0.00057 0.00000 0.05148 0.00000 -0.00070 -0.00104 0.15011 0.00000 0.61966 0.00000 -0.05733 0.15528 0.09620 0.00000 0.00000 0.23729 0.00000 0.25406 -0.51131 -2.07843 0.00000 0.61465 0.68034 -0.00351 0.00000 0.22539 -0.48008 0.00000 0.75655 0.00000 0.00000 -0.55895 0.06824 0.00000 0.05988 -1.56696 0.00000 0.05916 -0.32297 -0.00083 0.00243 0.00000 -0.01653 0.00000 0.00339 0.00099 0.05430 0.00000 0.27027 0.00000 0.10276 0.15874 0.18870 0.00000 0.00000 0.40502 0.00000 0.10466 -0.56154 2.65355 0.00000 -0.62267 -1.31012 0.18508 0.00000 -1.15905 -0.07127 0.00000 -0.68093 0.00000 0.00000 2.03872 -0.15399 0.00000 -0.34159 0.77181 0.00000 -0.21518 0.15762 0.00000 0.00000 -0.00002 0.00000 0.92805 0.00000 0.00000 0.00000 -0.04497 0.00000 0.13286 0.00000 0.00000 0.00000 0.00119 -0.00948 0.00000 -0.20847 0.00000 0.00000 0.00000 0.27887 0.00000 0.00000 0.00000 -0.00097 0.00000 0.00000 -0.06173 0.00000 -0.05021 0.05104 0.00000 0.00000 -0.18539 0.00000 0.00000 0.00155 0.00000 0.00000 0.00009 -0.00002 0.00000 0.01439 0.00000 0.84819 -0.37664 -0.03861 0.00000 -0.01014 0.00000 0.09945 0.08088 0.04950 0.00000 0.00000 0.07114 0.00000 -0.19081 0.04005 0.01755 0.00000 0.26351 -0.08302 -0.01524 0.00000 0.04305 0.05218 0.00000 -0.03440 0.00000 0.00000 -0.05488 0.04414 0.00000 -0.18053 0.00234 0.00000 0.00233 0.00087 -0.00007 -0.00001 0.00000 -0.01141 0.00000 0.37670 0.84838 0.00479 0.00000 0.04970 0.00000 0.11352 -0.07509 0.00023 0.00000 0.00000 -0.12918 0.00000 -0.05721 -0.16303 0.11936 0.00000 0.05588 0.22463 0.00352 0.00000 0.07838 0.02148 0.00000 0.05727 0.00000 0.00000 -0.00985 -0.18617 0.00000 -0.04276 -0.00114 0.00000 0.00048 -0.00052 0.00000 0.00000 -0.00003 0.00000 0.23158 0.00000 0.00000 0.00000 -0.00814 0.00000 0.01967 0.00000 0.00000 0.00000 0.00003 -0.00112 0.00000 -0.02134 0.00000 0.00000 0.00000 0.05944 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00000 -0.03426 0.00000 -0.02597 0.02747 0.00000 0.00000 1.35050 0.00000 0.00000 0.00340 0.00000 0.00000 -0.00005 -0.00007 0.00000 0.00419 0.00000 0.21154 -0.09374 -0.00754 0.00000 -0.00205 0.00000 0.01440 0.01171 0.00634 0.00000 0.00000 0.00910 0.00000 -0.01829 0.00147 0.00192 0.00000 0.05932 -0.01930 -0.00442 0.00000 0.01338 0.02554 0.00000 -0.02535 0.00000 0.00000 -0.00308 -0.30935 0.00000 1.31186 0.03776 0.00000 0.00815 0.00395 0.00004 -0.00002 0.00000 -0.00337 0.00000 0.09396 0.21122 0.00095 0.00000 0.00853 0.00000 0.01621 -0.01017 0.00013 0.00000 0.00000 -0.01576 0.00000 -0.00545 -0.01907 0.02656 0.00000 0.01884 0.06316 -0.00079 0.00000 -0.00151 -0.00867 0.00000 -0.01076 0.00000 0.00000 0.00079 1.30060 0.00000 0.31152 -0.02377 0.00000 0.00235 -0.00259 0.00000 0.00000 0.00025 0.00000 0.03710 0.00000 0.00000 0.00000 0.07723 0.00000 -0.29646 0.00000 0.00000 0.00000 0.00033 0.01344 0.00000 0.48257 0.00000 0.00000 0.00000 -1.21637 0.00000 0.00000 0.00000 0.00460 0.00000 0.00000 0.45058 0.00000 0.41481 -0.30879 0.00000 0.00000 -1.18056 0.00000 0.00000 -0.01770 0.00000 0.00000 0.00008 0.00030 0.00000 0.00151 0.00000 0.03373 -0.01490 0.06994 0.00000 0.03540 0.00000 -0.22143 -0.17529 -0.11156 0.00000 0.00000 -0.15673 0.00000 0.44633 -0.09340 -0.11223 0.00000 -1.15392 0.38599 0.05087 0.00000 -0.23709 -0.36822 0.00000 0.32732 0.00000 0.00000 0.24261 0.26456 0.00000 -1.13522 -0.08466 0.00000 -0.02500 -0.01306 -0.00004 0.00011 0.00000 -0.00105 0.00000 0.01505 0.03323 -0.00977 0.00000 -0.11584 0.00000 -0.24637 0.15899 -0.00706 0.00000 0.00000 0.29236 0.00000 0.12677 0.42898 -0.46991 0.00000 -0.30259 -1.09671 -0.00631 0.00000 -0.31040 0.01744 0.00000 -0.14889 0.00000 0.00000 0.09817 -1.08254 0.00000 -0.27387 0.04346 0.00000 -0.01040 0.00689 0.00000 0.00000 0.00056 0.00000 -0.00703 0.00000 0.00000 0.00000 0.00586 0.00000 -0.08926 0.00000 0.00000 0.00000 -0.03120 0.10863 0.00000 0.81873 0.00000 0.00000 0.00000 1.38647 0.00000 0.00000 0.00000 0.01247 0.00000 0.00000 0.09772 0.00000 -0.50348 -0.41292 0.00000 0.00000 0.40200 0.00000 0.00000 -0.04792 0.00000 0.00000 -0.00002 0.00092 0.00000 -0.00029 0.00000 -0.00599 0.00252 0.00944 0.00000 -0.03352 0.00000 -0.07233 -0.13974 -0.01009 0.00000 0.00000 -0.14694 0.00000 0.72989 -0.10749 0.51458 0.00000 1.22908 -0.56860 0.35942 0.00000 0.06687 0.14915 0.00000 -0.12757 0.00000 0.00000 0.73729 -0.09342 0.00000 0.33379 0.01559 0.00000 -0.08103 0.00311 0.00013 -0.00071 0.00000 0.00206 0.00000 -0.00460 -0.00768 -0.01128 0.00000 -0.03148 0.00000 -0.16084 0.14335 0.04821 0.00000 0.00000 0.17100 0.00000 0.33288 0.86625 -0.02049 0.00000 0.55851 1.66051 0.00217 0.00000 1.11758 -0.31469 0.00000 0.28992 0.00000 0.00000 -0.66229 0.53576 0.00000 0.23555 -0.12315 0.00000 0.06518 -0.02453 0.00000 0.40949 0.41020 -0.00001 -0.00006 -0.00005 0.00003 -0.09873 -0.10321 0.03731 -0.02457 -0.01403 -0.00362 -0.00227 -0.00033 -0.00021 0.00225 0.02121 0.02294 -0.01216 0.02220 0.00126 -0.00434 -0.01527 0.00881 -0.00008 -0.01085 -0.00382 0.02228 0.01699 0.01185 0.10648 -0.10657 0.00068 -0.00045 0.00360 0.00019 -1.22670 -1.22680 -0.00012 0.00000 0.32549 0.32609 0.00001 -0.00003 -0.00006 0.00003 -0.13057 -0.13636 0.04970 -0.03294 -0.01898 -0.00465 -0.00327 -0.00038 -0.00057 0.00313 0.02740 0.03030 -0.01633 0.02943 0.00024 -0.00722 -0.02079 0.01238 -0.00021 -0.01512 -0.00491 0.03319 0.02608 0.01869 0.17080 -0.17371 0.00069 0.00097 0.00684 0.00100 1.32657 1.33122 0.00019 0.00001 0.00440 0.00408 -0.00002 -0.00004 0.00037 -0.00014 0.38384 0.39869 -0.15234 0.10510 0.06415 0.01104 0.01530 -0.00016 0.00796 -0.01172 -0.06401 -0.08516 0.05137 -0.07835 0.03639 0.05556 0.06756 -0.05057 0.00297 0.05846 0.01074 -0.17877 -0.15817 -0.12338 -1.23799 1.37355 -0.00223 -0.03579 -0.09244 -0.01984 -0.25085 -0.28333 -0.00254 0.00003 -0.00270 -0.00190 0.00060 0.00036 -0.00076 0.00009 0.33855 0.37051 -0.16896 0.10326 0.03971 0.03046 -0.02553 0.01095 -0.03789 -0.01816 -0.31010 -0.26433 0.12671 -0.44764 -0.33046 -0.18299 0.27177 -0.08851 -0.00796 0.11914 0.01988 0.05654 0.17547 0.19301 1.35528 -1.90188 0.01964 0.04261 0.16666 -0.01256 0.16670 0.24227 -0.00502 0.00000 -0.00052 -0.00050 0.00008 0.00005 0.00007 -0.00001 -0.06534 -0.05538 -0.14337 0.26901 0.28500 0.29014 -0.04836 -0.11399 0.43956 0.03477 0.09464 0.30461 -0.14813 -0.05402 -0.19864 -0.10675 0.02234 -0.44884 -0.00538 0.16028 0.22131 -0.12825 -0.24938 -0.58358 0.11366 -0.10707 0.00385 -0.01023 -0.01077 0.00033 0.00503 0.00774 0.00020 0.00000 -0.00043 -0.00044 0.00004 0.00012 -0.00001 0.00004 -0.05290 -0.05179 -0.12227 0.36594 0.07725 -0.17181 0.43762 0.08933 -0.28187 0.16234 0.28737 0.09046 -0.08849 -0.09460 -0.10059 -0.10994 0.06035 0.41433 -0.03261 0.12638 0.26962 -0.57366 -0.31469 0.16544 0.11022 -0.06243 0.00080 -0.01669 -0.00684 0.00306 0.00547 0.00443 0.00066 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00005 -0.00011 -0.00021 0.00010 -0.01442 -0.01165 -0.19429 0.27592 0.25131 0.51369 0.14251 -0.32067 -0.00721 -0.05742 -0.09850 0.02109 0.00830 -0.03717 -0.11220 0.03219 -0.61787 0.38134 -0.43291 0.03131 -0.18226 -0.00465 -0.00718 -0.03888 0.00672 0.00079 0.00555 -0.00182 -0.00024 0.00176 -0.00042 0.00006 0.00075 0.00040 0.00098 0.00103 0.00095 -0.00048 -0.02260 -0.02669 -0.05445 0.12788 0.14551 0.13908 -0.02157 -0.05662 0.22085 0.01032 0.10487 0.22709 -0.08942 0.22205 0.05786 0.09878 -0.13376 0.62292 0.00867 -0.30336 -0.36567 0.26322 0.39488 0.87660 -0.26214 0.52226 0.01414 -0.10929 -0.11729 -0.06705 -0.01675 -0.05069 -0.01199 0.00006 0.00048 0.00042 0.00092 0.00063 0.00102 -0.00054 -0.01945 -0.02506 -0.04376 0.17185 0.03805 -0.09412 0.23368 0.04008 -0.12061 0.08833 0.22081 0.06483 -0.05721 0.15356 0.12319 -0.03229 -0.07985 -0.47229 0.04498 -0.24334 -0.43213 0.86609 0.49989 -0.24352 -0.30419 0.28970 0.01950 -0.07483 -0.10067 -0.06445 -0.02247 -0.02790 -0.01174 -0.00002 0.00009 -0.00001 -0.00022 -0.00008 0.00025 0.00046 0.00077 -0.00062 -0.00505 -0.00328 -0.08582 0.13268 0.12433 0.26365 0.07147 -0.16770 -0.01269 -0.05824 -0.09230 -0.02050 -0.00919 -0.03343 -0.07771 -0.04127 0.78331 -0.57047 0.63820 -0.04616 0.25538 0.00689 0.01698 0.12108 -0.02895 0.00317 -0.01873 0.01430 0.00098 -0.00848 0.00307 0.00000 0.41020 -0.40949 -0.00001 0.00006 -0.00005 0.00003 -0.09873 0.10321 0.03731 0.02457 -0.01403 -0.00362 -0.00227 0.00033 0.00021 0.00225 -0.02121 0.02294 -0.01216 0.02220 -0.00126 -0.00434 -0.01527 0.00881 0.00008 -0.01085 -0.00382 -0.02228 0.01699 -0.01185 -0.10648 -0.10657 0.00068 0.00045 0.00360 0.00019 1.22670 -1.22680 -0.00012 0.00000 0.32605 -0.32553 0.00001 0.00003 -0.00006 0.00003 -0.13057 0.13636 0.04970 0.03294 -0.01898 -0.00465 -0.00327 0.00038 0.00057 0.00313 -0.02740 0.03030 -0.01633 0.02943 -0.00024 -0.00722 -0.02079 0.01238 0.00021 -0.01512 -0.00491 -0.03319 0.02608 -0.01869 -0.17080 -0.17371 0.00069 -0.00097 0.00684 0.00100 -1.32657 1.33122 0.00019 0.00001 0.00440 -0.00407 -0.00002 0.00004 0.00037 -0.00014 0.38384 -0.39869 -0.15234 -0.10510 0.06415 0.01104 0.01530 0.00016 -0.00796 -0.01172 0.06401 -0.08516 0.05137 -0.07835 -0.03639 0.05556 0.06756 -0.05057 -0.00297 0.05846 0.01074 0.17877 -0.15817 0.12338 1.23799 1.37355 -0.00223 0.03579 -0.09244 -0.01984 0.25085 -0.28333 -0.00254 0.00003 -0.00270 0.00189 0.00060 -0.00036 -0.00076 0.00009 0.33855 -0.37051 -0.16896 -0.10326 0.03971 0.03046 -0.02553 -0.01095 0.03789 -0.01816 0.31010 -0.26433 0.12671 -0.44764 0.33046 -0.18299 0.27177 -0.08851 0.00796 0.11914 0.01988 -0.05654 0.17547 -0.19301 -1.35528 -1.90188 0.01964 -0.04261 0.16666 -0.01256 -0.16670 0.24227 -0.00502 0.00000 0.00052 -0.00050 -0.00008 0.00005 -0.00007 0.00001 0.06534 -0.05538 0.14337 0.26901 -0.28500 -0.29014 0.04836 -0.11399 0.43956 -0.03477 0.09464 -0.30461 0.14813 0.05402 -0.19864 0.10675 -0.02234 0.44884 -0.00538 -0.16028 -0.22131 -0.12825 0.24938 -0.58358 0.11366 0.10707 -0.00385 -0.01023 0.01077 -0.00033 0.00503 -0.00774 -0.00020 0.00000 -0.00043 0.00044 0.00004 -0.00012 -0.00001 0.00004 -0.05290 0.05179 -0.12227 -0.36594 0.07725 -0.17181 0.43762 -0.08933 0.28187 0.16234 -0.28737 0.09046 -0.08849 -0.09460 0.10059 -0.10994 0.06035 0.41433 0.03261 0.12638 0.26962 0.57366 -0.31469 -0.16544 -0.11022 -0.06243 0.00080 0.01669 -0.00684 0.00306 -0.00547 0.00443 0.00066 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00005 -0.00011 -0.00021 -0.00010 -0.01442 0.01165 -0.19429 0.27592 0.25132 -0.51369 -0.14251 -0.32067 0.00721 -0.05742 -0.09850 0.02109 -0.00830 -0.03717 -0.11220 0.03219 0.61787 0.38134 -0.43291 -0.03131 -0.18226 0.00465 0.00718 -0.03888 0.00672 -0.00079 0.00555 -0.00182 0.00024 0.00176 -0.00042 -0.00006 -0.00075 0.00040 -0.00098 0.00103 -0.00095 0.00048 0.02260 -0.02669 0.05445 0.12788 -0.14551 -0.13908 0.02157 -0.05662 0.22085 -0.01032 0.10487 -0.22709 0.08942 -0.22205 0.05786 -0.09878 0.13376 -0.62292 0.00867 0.30336 0.36567 0.26322 -0.39488 0.87660 -0.26214 -0.52226 -0.01414 -0.10929 0.11729 0.06705 -0.01675 0.05069 0.01199 0.00006 0.00048 -0.00042 0.00092 -0.00063 0.00102 -0.00054 -0.01945 0.02506 -0.04376 -0.17185 0.03805 -0.09412 0.23368 -0.04008 0.12061 0.08833 -0.22081 0.06483 -0.05721 0.15356 -0.12319 -0.03229 -0.07985 -0.47229 -0.04498 -0.24334 -0.43213 -0.86609 0.49989 0.24352 0.30419 0.28970 0.01950 0.07483 -0.10067 -0.06445 0.02247 -0.02790 -0.01174 -0.00002 0.00009 0.00001 -0.00022 0.00008 0.00025 0.00046 0.00077 0.00062 -0.00505 0.00328 -0.08582 0.13268 0.12433 -0.26365 -0.07147 -0.16770 0.01269 -0.05824 -0.09230 -0.02050 0.00919 -0.03343 -0.07771 -0.04127 -0.78331 -0.57047 0.63820 0.04616 0.25538 -0.00689 -0.01698 0.12108 -0.02895 -0.00317 -0.01873 0.01430 -0.00098 -0.00848 0.00307 -0.00008 -0.00006 0.00000 -0.00137 0.00000 0.00076 0.00123 0.00937 0.00000 0.14823 0.00000 0.19285 -0.03512 0.10168 0.00000 0.00000 -0.19868 0.00000 0.06869 0.20556 -0.07886 0.00000 0.13295 0.19116 -0.07779 0.00000 -0.88120 -0.48691 0.00000 -0.89309 0.00000 0.00000 -0.11615 -0.15799 0.00000 -0.05766 0.09509 0.00000 0.00463 0.01573 0.00021 -0.00080 0.00000 0.00339 0.00000 -0.00279 -0.00248 -0.01003 0.00000 0.08567 0.00000 0.15870 -0.02176 0.12444 0.00000 0.00000 -0.30142 0.00000 0.36855 1.25870 -0.65523 0.00000 0.26418 0.69696 0.04478 0.00000 1.64395 0.39729 0.00000 1.21109 0.00000 0.00000 -0.66332 0.26122 0.00000 0.20495 -0.21166 0.00000 0.07362 -0.04057 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S 0.74278 1.22649 0.96304 1.02092 1.14486 0.74522 1.81750 1.82369 1.83662 0.17009 0.16769 0.16277 0.36868 0.46101 0.66263 0.10715 0.23000 0.47662 1.13106 0.86141 1.01669 0.97142 1.21862 1.25990 1.41037 0.49832 0.50969 0.55759 1.13106 0.86141 1.01669 0.97142 1.21862 1.25990 1.41037 0.49832 0.50969 0.55759 0.50322 0.49884 Mulliken charges: 1 1 2 3 4 P F F H 0.872235 -0.435090 -0.435090 -0.002055 0.00000 5.56494839e-08 -1.03448954e+00 -2.59830140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.6294 -0.6604 2.7111 -27.2788 -22.1648 -22.5167 0.0000 0.0000 1.2485 -3.2920 1.8220 1.4701 0.0000 0.0000 1.2485 0.0000 17.0972 2.3483 0.0000 2.4126 0.5893 0.0000 6.4322 -1.0488 0.0000 -135.3480 -75.3341 -34.2181 0.0000 0.0000 0.0000 0.6530 0.0000 -1.4863 -32.6743 -26.6147 -18.9961 -0.4847 0.0000 0.0000 0 -541.2792102 4.631E-9 1.307E-4 -2.4475303,1.3545799,1.0929505,0.,0.,0.9282336 CS [SG(H1P1),X(F2)] 0. -1.0344895 -0.2598301 @ 0.000000002 -0.000319480 -0.000063083 0.000040590 0.000113560 -0.000078906 -0.000040592 0.000113561 -0.000078907 0.000000000 0.000092359 0.000220896 68.9705674 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000139636 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 4 CS[SG(HP),X(F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.9705674 0 1 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18598.inp" -scrdir="/scratch/" chk=000139636-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 000139636 1 2 3 4 31 19 19 1 30.9737634 18.9984033 18.9984033 1.0078250 1 1 1 1 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| 0.000293 0.000124 0.001263 0.000614 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.579155e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 107.7541135519 40 88 40 17 17 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 4 4 3 1.78e+00 60 F 0 0 0 0 68.9705674 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;; 0.000000 1.740067 0.000000 1.740067 2.639064 0.000000 1.474900 2.369518 2.369518 0.000000 F2HP CS 2 CS 2 CS 2 0 0 0 0 68.9705674 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;; 20.4363718 7.4080878 5.6894824 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. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 1443 LenC2= 294 LenP2D= 1136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 40 RedAO= T EigKep= 3.11D-02 NBF= 26 14 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 26 14 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= 40 40 40 40 40 MxSgAt= 4 MxSgA2= 4. 1 = 1.24D-01 ExpMax= 3.06D+04 ExpMxC= 4.68D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A') (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A') Closed 1 0 1 -541.166939833114 -541.195507612632 -0.028567779518 -541.276517789959 -0.081010177327 -541.278337472922 -0.001819682963 -541.279150980735 -0.000813507813 -541.279165129206 -0.000014148471 -541.279165237863 -0.000000108657 -541.279203419863 -0.000038182000 -541.279203474711 -0.000000054848 -541.279203465401 0.000000009310 -541.279203479541 -0.000000014140 -541.279203479870 -0.000000000329 -541.279203479891 -0.000000000021 -541.279203479892 -0.000000000001 -541.279203480 14 5.393886928838e+02 -1.504407516524e+03 3.159855066079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1223302. IVT= 23970 IEndB= 23970 NGot= 939524096 MDV= 939327461 LenX= 939327461 LenY= 939325420 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 939524012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1199141. 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= 820 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.26D-15 8.33D-09 XBig12= 4.90D+01 3.96D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.26D-15 8.33D-09 XBig12= 1.67D+01 1.29D+00. 12 vectors produced by pass 2 Test12= 3.26D-15 8.33D-09 XBig12= 5.08D-02 7.63D-02. 12 vectors produced by pass 3 Test12= 3.26D-15 8.33D-09 XBig12= 1.02D-04 3.63D-03. 8 vectors produced by pass 4 Test12= 3.26D-15 8.33D-09 XBig12= 6.14D-08 8.24D-05. 3 vectors produced by pass 5 Test12= 3.26D-15 8.33D-09 XBig12= 6.51D-12 1.19D-06. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 59 with 12 vectors. FullF1: Do perturbations 1 to 12. Isotropic polarizability for W= 0.000000 21.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 21.315 -2.936 19.306 0.000 0.000 24.676 36.275 -7.634 34.829 0.000 0.000 53.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14.400S 2017-07-15T05:54:36.000+02:00 -76.47677 -24.27951 -24.27950 -6.44832 -4.66793 -4.66554 -4.65729 -1.09585 -1.07236 -0.61492 -0.44135 -0.44054 -0.39166 -0.35055 -0.34931 -0.34541 -0.27311 -0.09087 -0.07913 0.01051 0.32905 0.36005 0.36158 0.39044 0.68740 0.75664 0.75916 0.83559 0.84325 0.89422 0.92450 1.38088 1.74265 4.54599 4.57536 4.57671 6.02670 52.76771 52.90524 166.35057 1-A'. Mulliken charges: 1 1 2 3 4 P F F H 0.872236 -0.435091 -0.435091 -0.002054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 P F F 0.870182 -0.435091 -0.435091 0.00000 1-A'. -3.04654361e-01 1.02219669e+00 -4.15336168e-15 2.13147297e+01 -2.93640181e+00 1.93060708e+01 -1.93271063e-08 4.08409423e-09 2.46756210e+01 -25.2297 -25.1600 -15.1416 -0.0037 -0.0034 -0.0014 259.6515 690.9206 694.5443 1 2 3 4 5 6 A'|A"|A'|A"|A'|A' 259.6514 690.9194 694.5443 835.5685 873.5260 2085.7249 16.4755 19.8191 19.9550 1.0672 1.1428 1.0418 0.6544 5.5743 5.6715 0.4390 0.5138 2.6704 9.5899 96.9368 57.6149 5.8160 29.4333 144.7788 15 9 9 1 0.02 -0.29 0.00 -0.02 0.25 0.54 -0.02 0.25 -0.54 0.01 -0.44 0.00 0.00 0.00 0.51 -0.01 0.36 -0.42 0.01 -0.36 -0.42 0.00 0.00 0.35 -0.01 0.49 0.00 0.01 -0.40 0.41 0.01 -0.40 -0.41 -0.01 0.32 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 -1.00 0.04 0.03 0.00 -0.03 0.00 -0.01 -0.03 0.00 0.01 -0.05 -1.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.09 0.00 298.150 1.00000 1 2 3 4 15 9 9 1 30.97376 18.99840 18.99840 1.00783 69.97839 88.31025 243.61769 317.20657 0.0 -0.05698 0.99838 0.0 0.99838 0.05698 1.0 0.0 0.0 asymmetric 1 0.98079 0.35553 0.27305 20.43637 7.40809 5.68948 32538.0 373.58 994.08 999.29 1202.20 1256.81 3000.89 0.012393 0.016059 0.017003 -0.013749 -541.266810 -541.263145 -541.262201 -541.292952 10.077 10.534 64.722 0.000 0.000 0.000 0.889 2.981 38.654 0.889 2.981 23.438 8.300 4.572 2.630 1 0.668 1.746 1.664 0.210841e+07 6.323955 14.561445 0.105771e+13 12.024365 27.687125 0.309868e-05 -5.508823 -12.684535 1 0.748176e+00 -0.125996 -0.290117 0.155449e+01 0.191587 0.441145 1 0.139987e+01 0.146088 0.336380 0.100000e+01 0.000000 0.000000 0.230092e+08 7.361901 16.951404 0.295718e+05 4.470877 10.294576 000139636 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7744 2.5982 0.0000 2.7111 -22.4597 -23.1193 -27.2788 -1.0455 0.0000 0.0000 1.8263 1.1666 -2.9929 -1.0455 0.0000 0.0000 0.9048 -6.1467 0.0000 -1.2439 -2.6577 0.0000 -0.2266 2.0523 0.0000 0.0000 -34.2868 -67.7532 -135.3480 1.6768 0.0000 0.2722 0.0000 0.0000 0.0000 -17.4265 -26.6526 -32.5666 0.0000 0.0000 0.7029 (A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(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' -541.2792035 2.485E-9 1.239E-4 0.0123931 0.0160587 CS [SG(H1P1),X(F2)] 0. -1.0344924 -0.2598572 1.2925312 0. 0. 0. 1.1143359 0.0026916 0. -0.1723532 1.0011466 -0.6253009 -0.1534992 -0.0763919 -0.3258072 -0.5304591 -0.0301644 0.0985619 0.1123515 -0.3171291 -0.6253009 0.1534992 0.0763919 0.3258072 -0.5304591 -0.0301644 -0.0985619 0.1123515 -0.3171291 -0.0419294 0. 0. 0. -0.0534177 0.0576372 0. -0.0523498 -0.3668884 24.675621|0.|19.5653483|0.|3.0126452|21.0554522 0.24441855 0. 0.24556951 0. -0.01588078 0.21783049 -0.11312793 -0.08763791 -0.00195455 0.13053129 -0.09610325 -0.11184350 0.00171836 0.09768441 0.10158826 0.01421792 0.01695730 -0.02569807 0.00152804 0.00054817 0.01801855 -0.11312793 0.08763791 0.00195455 -0.01388177 0.00375622 -0.00207743 0.13053129 0.09610325 -0.11184350 0.00171836 -0.00375622 0.01356511 -0.00151876 -0.09768441 0.10158826 -0.01421792 0.01695730 -0.02569807 0.00207743 -0.00151876 0.00320684 -0.00152804 0.00054817 0.01801855 -0.01816268 0. 0. -0.00352158 -0.00533738 -0.01366852 -0.00352158 0.00533738 0.01366852 0.02520585 0. -0.02188251 0.01244406 -0.00629027 -0.00330987 -0.01598671 0.00629027 -0.00330987 -0.01598671 0. 0.02850225 0. -0.01803381 -0.16643434 -0.00165092 -0.00074777 0.00447268 0.00165092 -0.00074777 0.00447268 0. 0.01952936 0.15748898 0. 0.00029320 0.00010050 -0.00003790 -0.00010742 0.00006011 0.00003790 -0.00010742 0.00006011 0. -0.00007835 -0.00022073 0.000000000 -0.000293201 -0.000100500 0.000037902 0.000107424 -0.000060113 -0.000037902 0.000107424 -0.000060113 0.000000000 0.000078353 0.000220726 68.9705674 AuxInfo=1/0/N:2,3,1/E:(1,2)/rA:4PFFH/rB:s1;s1;s1;/rC:;;;;