Gaussian 09 GINC-KIMIK2072 CBGUSER 000229524 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 112.1099 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:11SON2NC3C3C3HHHH/rB:;;;s1s3s4;s2s3;s1s6;s7;s4;s4;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26227.inp" -scrdir="/scratch/" chk=000229524.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229524 1 2 3 4 5 6 7 8 9 10 11 32 16 14 14 12 12 12 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 4 6 7 5 7 6 11 5 6 5 9 10 7 8 1.7972 1.7331 1.3569 0.9967 1.3414 1.4118 1.3614 1.0038 1.0101 1.3729 1.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 5 6 5 5 5 9 1 1 3 2 2 3 1 1 6 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 11 6 9 10 10 3 4 4 3 7 7 6 8 8 90.0908 110.819 109.0912 121.5926 120.1518 118.2556 113.5178 121.0605 125.4216 113.6167 128.2465 118.1369 109.1633 121.7349 129.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 7 7 5 5 11 11 6 6 5 5 9 9 10 10 2 2 3 3 1 1 1 1 2 2 3 3 3 3 4 4 4 4 6 6 6 6 5 5 7 7 6 6 5 5 6 6 5 5 5 5 7 7 7 7 3 4 6 8 3 7 1 4 2 7 1 3 1 3 1 8 1 8 -0.0014 179.9911 0.0004 179.9995 179.9978 -0.0014 0.0019 -179.9902 179.9989 -0.0017 0.0424 -179.9659 179.9831 -0.0252 179.9999 0.0009 0.0006 -179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 54 100 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 11 11 11 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= 1485 NPrTT= 7418 LenC2= 1435 LenP2D= 5273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.20D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01402 0.01785 0.01999 0.02101 0.02202 0.02202 0.02257 0.02262 0.13561 0.16000 0.16067 0.16253 0.19980 0.24982 0.25094 0.25624 0.26866 0.30487 0.37821 0.42271 0.45998 0.47233 0.48305 0.49628 0.51597 0.53833 0.58483 RFO step: Lambda=-8.19826030D-05 EMin= 1.40226860D-02 1 2 3 0.00238878 0.00001169 0.00000000 0.00000857 0.00000401 0.00000401 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.48505 3.42207 2.63238 1.86642 2.50660 2.64261 2.60001 1.92079 1.92398 2.62381 2.05822 1.51096 1.92668 1.93283 2.13373 2.05866 2.09079 2.01151 2.10840 2.16327 2.01355 2.22142 2.04821 1.92127 2.10143 2.26049 -0.00001 3.14152 0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14152 3.14159 -0.00001 0.00049 -3.14116 3.14150 -0.00016 3.14159 0.00002 0.00000 -3.14157 0.00107 0.00160 0.00107 0.00138 -0.00081 -0.00181 -0.00130 -0.00128 -0.00048 -0.00201 -0.00150 -0.00055 -0.00026 0.00084 -0.00023 -0.00013 0.00036 -0.00071 -0.00087 0.00157 -0.00010 -0.00054 0.00064 -0.00022 -0.00078 0.00100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00558 0.00654 0.00201 -0.00058 -0.00350 -0.00120 0.00112 0.00018 0.00038 -0.00039 0.00113 -0.00017 -0.00410 0.00132 0.00044 -0.00233 0.00189 -0.00099 0.00092 0.00007 -0.00029 -0.00286 0.00315 -0.00331 -0.00010 0.00341 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00350 0.00498 0.00250 0.00338 0.00001 -0.00493 -0.00305 -0.00279 -0.00115 -0.00396 -0.00469 -0.00241 0.00065 0.00291 -0.00169 -0.00033 0.00202 -0.00166 -0.00496 0.00662 0.00080 -0.00066 -0.00014 0.00129 -0.00637 0.00508 0.00007 0.00006 -0.00007 -0.00003 -0.00001 0.00002 -0.00005 -0.00004 0.00002 -0.00001 -0.00009 -0.00010 0.00006 0.00004 0.00004 -0.00001 0.00007 0.00002 0.00908 0.01151 0.00451 0.00281 -0.00349 -0.00613 -0.00193 -0.00261 -0.00077 -0.00435 -0.00356 -0.00259 -0.00345 0.00424 -0.00125 -0.00266 0.00390 -0.00266 -0.00404 0.00669 0.00050 -0.00353 0.00302 -0.00201 -0.00647 0.00848 0.00007 0.00006 -0.00006 -0.00003 -0.00001 0.00002 -0.00005 -0.00004 0.00001 -0.00001 -0.00011 -0.00012 0.00008 0.00007 0.00003 -0.00001 0.00006 0.00001 3.49413 3.43359 2.63689 1.86923 2.50311 2.63648 2.59808 1.91818 1.92320 2.61946 2.05467 1.50837 1.92323 1.93706 2.13248 2.05601 2.09470 2.00885 2.10437 2.16997 2.01406 2.21790 2.05123 1.91926 2.09496 2.26897 0.00006 3.14158 -0.00006 3.14155 3.14157 0.00001 -0.00004 -3.14155 -3.14158 -0.00001 0.00038 -3.14129 3.14158 -0.00009 -3.14157 0.00001 0.00006 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002012 0.000797 0.007331 0.002389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.593277e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 4 4 4 6 7 5 7 6 11 5 6 5 9 10 7 8 1.8442 1.8109 1.393 0.9877 1.3264 1.3984 1.3759 1.0164 1.0181 1.3885 1.0892 -DE/DX = 0.0011|-DE/DX = 0.0016|-DE/DX = 0.0011|-DE/DX = 0.0014|-DE/DX = -0.0008|-DE/DX = -0.0018|-DE/DX = -0.0013|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.002|-DE/DX = -0.0015 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 5 6 5 5 5 9 1 1 3 2 2 3 1 1 6 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 11 6 9 10 10 3 4 4 3 7 7 6 8 8 86.5716 110.3904 110.7429 122.2537 117.9527 119.7936 115.2511 120.8025 123.9464 115.3681 127.2781 117.3539 110.0805 120.4031 129.5164 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = 0.0016|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 7 7 5 5 11 11 6 6 5 5 9 9 10 10 2 2 3 1 1 1 1 2 2 3 3 3 3 4 4 4 4 6 6 6 5 5 7 7 6 6 5 5 6 6 5 5 5 5 7 7 7 3 4 6 8 3 7 1 4 2 7 1 3 1 3 1 8 1 -0.0006 179.996 0.0003 179.999 179.9991 -0.0005 0.0006 -179.9958 -180.0001 -0.0004 0.0283 -179.9755 179.9946 -0.0092 -180.0004 0.0011 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 112.1099 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:11SON2NC3C3C3HHHH/rB:;;;s1s3s4;s2s3;s1s6;s7;s4;s4;s2;/rC:;;;;;;;;;;; 0.000000 3.878504 0.000000 2.636926 2.317158 0.000000 2.758311 4.697702 2.402078 0.000000 1.797201 3.469366 1.341434 1.361447 0.000000 2.539800 1.356878 1.411814 3.562468 2.243105 0.000000 1.733061 2.456120 2.388793 3.829863 2.498659 1.372937 0.000000 2.469524 2.897235 3.416045 4.860589 3.551346 2.209593 1.069844 0.000000 2.896597 5.534979 3.300966 1.003777 2.071943 4.308558 4.305542 5.258907 0.000000 3.693318 4.948219 2.655414 1.010138 2.062879 4.005093 4.544247 5.606200 1.728575 0.000000 4.219804 0.996699 3.183537 5.490753 4.189558 1.948295 2.565225 2.613586 6.256822 5.838746 0.000000 4.0596272 1.9734467 1.3279231 -9.98711 -9.91117 -7.71902 -5.74125 -5.73613 -5.72939 -0.99113 -0.90288 -0.83839 -0.74285 -0.65719 -0.57318 -0.54961 -0.51247 -0.47074 -0.43598 -0.39227 -0.38483 -0.36172 -0.33324 -0.30461 -0.27071 -0.22682 -0.22541 -0.17130 -0.02607 -0.00779 0.02019 0.03537 0.04671 0.09320 0.11844 0.13167 0.18490 0.20305 0.24148 0.27320 0.28776 0.30376 0.32146 0.33010 0.35837 0.37916 0.38179 0.39717 0.44074 0.46312 0.47985 0.49515 0.52307 0.56286 0.56681 0.61117 0.62573 0.65911 0.67600 0.71239 0.76037 0.78956 0.80363 0.84122 0.88912 0.92262 0.97962 1.03108 1.09783 1.21802 1.32814 1.40486 1.70181 5.08871 5.11472 5.21106 7.36801 22.33226 22.43117 22.63377 31.44258 31.52531 41.50186 191.62142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11497 -18.79524 -14.03218 -13.99215 -9.99978 -9.98711 -9.91117 -7.71902 -5.74125 -5.73613 -5.72939 -0.99113 -0.90288 -0.83839 -0.74285 -0.65719 -0.57318 -0.54961 -0.51247 -0.47074 -0.43598 -0.39227 -0.38483 -0.36172 -0.33324 -0.30461 -0.27071 -0.22682 -0.22541 -0.17130 -0.02607 -0.00779 0.02019 0.03537 0.04671 0.09320 0.11844 0.13167 0.18490 0.20305 0.24148 0.27320 0.28776 0.30376 0.32146 0.33010 0.35837 0.37916 0.38179 0.39717 0.44074 0.46312 0.47985 0.49515 0.52307 0.56286 0.56681 0.61117 0.62573 0.65911 0.67600 0.71239 0.76037 0.78956 0.80363 0.84122 0.88912 0.92262 0.97962 1.03108 1.09783 1.21802 1.32814 1.40486 1.70181 5.08871 5.11472 5.21106 7.36801 22.33226 22.43117 22.63377 31.44258 31.52531 41.50186 191.62142 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00007 -0.00189 0.00000 0.00118 0.00814 -0.00548 0.02304 -0.01147 -0.01099 -0.00685 -0.00810 -0.00080 0.00033 0.00000 0.00127 0.01339 0.00000 -0.00606 0.00000 0.00034 0.00000 0.00000 0.00000 0.00040 0.00992 0.00000 0.00766 -0.00922 0.00616 -0.00665 0.00250 -0.00048 -0.00475 0.00000 0.00112 -0.00202 0.00000 -0.00439 -0.00412 -0.00668 0.00000 -0.00514 0.00375 -0.00981 -0.00140 0.00000 0.00403 0.00122 0.00000 0.00000 0.00290 -0.00626 -0.00200 0.00000 0.01043 -0.00658 0.01600 0.01038 0.00848 -0.00021 -0.00162 0.00705 0.00196 0.00343 0.00408 0.00165 0.00108 0.00000 0.00269 -0.00102 0.10872 -0.00116 -0.00052 -0.00047 -0.00027 -0.00021 -0.00010 -1.52063 0.67074 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.32337 -0.00020 -0.00541 0.00000 0.00353 0.02425 -0.01634 0.06897 -0.03436 -0.03301 -0.02059 -0.02436 -0.00238 0.00101 0.00000 0.00386 0.04050 0.00000 -0.01836 0.00000 0.00104 0.00000 0.00000 0.00000 0.00124 0.03029 0.00000 0.02316 -0.02812 0.01902 -0.02003 0.00754 -0.00171 -0.01433 -0.00001 0.00364 -0.00599 -0.00001 -0.01251 -0.01233 -0.02000 0.00000 -0.01454 0.01039 -0.02814 -0.00422 0.00001 0.01212 0.00322 0.00001 0.00000 0.00822 -0.01806 -0.00589 0.00000 0.02971 -0.01898 0.04540 0.02947 0.02409 -0.00059 -0.00459 0.01978 0.00522 0.01004 0.01200 0.00471 0.00335 0.00000 0.00999 -0.00398 0.44352 -0.00356 -0.00158 -0.00137 -0.00063 -0.00051 -0.00017 1.82570 0.01366 -0.00001 -0.00005 -0.00004 -0.00023 -0.00009 -0.00019 0.54014 0.00038 0.00959 0.00000 -0.00792 -0.05321 0.03598 -0.15423 0.07715 0.07477 0.04670 0.05563 0.00527 -0.00233 0.00000 -0.00914 -0.09453 0.00000 0.04320 0.00000 -0.00236 0.00000 0.00000 -0.00001 -0.00311 -0.07375 0.00000 -0.05430 0.06821 -0.04838 0.04634 -0.01741 0.00644 0.03320 0.00002 -0.01098 0.01297 0.00002 0.02221 0.02791 0.04498 -0.00001 0.02483 -0.01555 0.05179 0.00966 -0.00002 -0.02792 -0.00316 -0.00001 0.00000 -0.01416 0.03391 0.01233 0.00000 -0.05216 0.03576 -0.07801 -0.05042 -0.04165 0.00098 0.00796 -0.03156 -0.00520 -0.02027 -0.02484 -0.00834 -0.00877 -0.00001 -0.04469 0.01956 -2.53856 0.02809 0.01238 0.01036 0.00584 0.00478 0.00177 -1.31995 -0.00472 0.00002 0.00011 0.00009 0.00054 0.00023 0.00044 0.57048 0.00028 0.00939 0.00000 -0.01170 -0.08735 0.05917 -0.24489 0.12304 0.11763 0.07352 0.08607 0.00934 -0.00345 0.00000 -0.01242 -0.13864 0.00000 0.06195 0.00000 -0.00348 0.00000 0.00001 -0.00002 -0.00367 -0.10154 0.00000 -0.08748 0.09741 -0.05582 0.08014 -0.03085 -0.00464 0.05850 0.00003 -0.00380 0.02927 0.00006 0.08436 0.05393 0.08961 -0.00001 0.10109 -0.08269 0.18113 0.01897 -0.00008 -0.05217 -0.03538 -0.00006 0.00000 -0.05963 0.11859 0.03322 0.00002 -0.21604 0.12802 -0.34042 -0.22509 -0.18189 0.00462 0.03497 -0.16618 -0.05984 -0.06721 -0.07795 -0.03778 -0.01475 0.00001 0.02230 -0.01577 3.04509 -0.04700 -0.02037 -0.01505 -0.01103 -0.00940 -0.00342 0.89271 0.00210 -0.00006 -0.00027 -0.00029 -0.00159 -0.00064 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-0.10958 0.14378 0.68093 -0.46865 -0.09752 -0.00006 0.03942 0.07783 -0.06946 -0.06409 0.02857 0.00991 -0.00834 -0.00918 -0.01106 -0.01346 -0.00001 0.00036 -0.00004 -0.00010 -0.00024 0.00019 0.00014 -0.00012 0.00013 0.00001 0.00000 0.11778 -0.03727 0.03734 0.01456 -0.08993 0.13303 -0.10731 0.11416 -0.02470 0.09370 -0.00002 0.06244 0.09697 0.00000 0.11682 0.00000 -0.00896 0.00001 0.00000 0.00000 0.03316 0.12680 0.00000 -0.10725 0.10051 -0.02029 0.03908 0.00271 -0.04832 -0.01092 -0.00004 0.10014 -0.06674 -0.00008 -0.07717 0.01990 -0.01417 0.00002 0.06898 0.03646 -0.15015 0.04844 0.00006 -0.02457 0.11679 0.00016 -0.00006 -0.09675 -0.33253 0.33598 0.00008 -0.12025 0.10158 0.18176 0.03215 -0.80240 -0.27802 -0.49379 0.53600 -0.58855 -0.05888 -0.00182 -0.06263 -0.64390 0.00000 -0.00412 -0.01723 0.01128 -0.00397 0.01495 0.00082 0.00344 0.00699 -0.03118 0.00200 0.00012 0.00028 0.00023 0.00071 0.00108 -0.00072 -0.00039 0.00167 -0.00026 -0.00024 0.00000 0.00404 -0.01349 0.01209 0.01395 -0.01769 0.06890 -0.05082 0.07331 -0.01289 0.07806 -0.00002 0.06673 0.07093 0.00001 0.08795 0.00001 -0.01742 0.00002 0.00000 -0.00002 0.26582 0.96273 -0.00003 -0.78394 0.73980 0.02965 0.51209 -0.43133 -0.17458 -0.25011 -0.00031 0.57814 -0.64043 -0.00027 -0.05686 0.09125 0.31281 -0.00010 0.08944 -0.23494 -0.47132 -0.40096 -0.00006 0.10025 0.19460 0.00006 0.00012 0.06405 0.45419 -0.33765 0.00005 -0.27602 -0.89419 -0.33054 -0.44000 1.77707 0.46381 0.49680 0.73801 0.02173 0.07620 -0.28507 -0.08967 0.51066 0.00000 0.02601 0.02277 -0.12602 0.01039 -0.05794 -0.00760 -0.01968 -0.03721 0.00352 -0.02534 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74102 1.22739 0.97698 1.00831 1.09289 0.80094 1.79395 1.79521 1.80838 0.21072 0.21055 0.20921 0.65327 0.66927 0.82886 0.35660 0.45070 0.88049 1.13229 0.85944 0.95316 0.87852 0.98107 1.16235 1.32431 0.18351 0.38944 0.51619 1.15975 0.83039 0.88554 0.73739 0.88581 1.09691 0.94361 -0.08196 0.26927 0.30940 1.15899 0.83146 0.81813 0.69933 0.95914 0.99635 1.22343 0.15539 0.17842 0.53141 1.17444 0.81435 0.77510 0.40202 0.88051 0.84872 0.82607 0.00415 0.21154 0.24291 1.17439 0.81431 0.78166 0.18171 0.79579 0.89341 0.85558 -0.06962 0.13538 0.19086 1.17413 0.81441 0.73574 0.59541 0.84199 0.92352 0.94750 0.14733 0.15542 0.36178 0.51082 0.20041 0.49668 0.17756 0.48865 0.17089 0.48036 0.16094 -1.5838 1.8617 -0.0014 2.4442 -28.9364 -49.9631 -51.4393 9.2210 0.0021 0.0003 14.5099 -6.5168 -7.9930 9.2210 0.0021 0.0003 10.6165 -35.3928 -0.0184 -0.2059 -9.9228 -0.0165 8.5443 -14.0298 -0.0061 -0.0018 -409.7110 -368.6744 -56.0938 61.4941 0.0451 53.0758 -0.0004 0.0366 0.0038 -158.6083 -129.6926 -79.4878 0.0035 0.0091 2.5149 0 0 0 0 0 0 0 0 0 0 0 112.1099 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:11SON2NC3C3C3HHHH/rB:;;;s1s3s4;s2s3;s1s6;s7;s4;s4;s2;/rC:;;;;;;;;;;; 0.000000 4.004569 0.000000 2.692134 2.359051 0.000000 2.809411 4.731737 2.385509 0.000000 1.844208 3.510253 1.326436 1.375864 0.000000 2.633187 1.392994 1.398407 3.564608 2.242520 0.000000 1.810883 2.492226 2.380689 3.859085 2.506187 1.388463 0.000000 2.542030 2.937480 3.428744 4.911250 3.577803 2.244687 1.089166 0.000000 2.952937 5.599367 3.303296 1.016440 2.102095 4.342282 4.369802 5.346825 0.000000 3.740751 4.920464 2.601584 1.018124 2.059808 3.957019 4.537590 5.621048 1.760149 0.000000 4.322720 0.987669 3.201755 5.510849 4.209499 1.968410 2.584291 2.638481 6.310407 5.800089 0.000000 3.8805193 1.9214639 1.2851257 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= 84 84 84 84 84 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 7418 LenC2= 1434 LenP2D= 5248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.31D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 84 84 84 84 84 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -698.855788881227 -698.772062937327 0.083725943899 -698.953215679004 -0.181152741677 -698.939489064924 0.013726614080 -699.016803450221 -0.077314385297 -699.025351754536 -0.008548304315 -699.025777237821 -0.000425483285 -699.025938905553 -0.000161667731 -699.025952196505 -0.000013290953 -699.025952422278 -0.000000225773 -699.026011367189 -0.000058944911 -699.026011425668 -0.000000058479 -699.026011351949 0.000000073719 -699.026011443075 -0.000000091126 -699.026011443693 -0.000000000618 -699.026011443725 -0.000000000032 -699.026011443733 -0.000000000008 -699.026011443734 -0.000000000002 -699.026011444 18 6.970324173687e+02 -2.355643280090e+03 6.069478968133e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.23110689e-01 7.32441933e-01 -5.38910169e-04 1 2 3 4 5 6 7 8 9 10 11 16 8 7 7 6 6 6 1 1 1 1 -0.040438155 0.031345644 0.000004132 0.033782927 -0.005283230 -0.000002969 -0.005153260 0.010868735 0.000002859 -0.004995764 -0.004139731 -0.000005873 0.022713679 -0.012472544 0.000000940 -0.020821033 -0.015614375 0.000000951 0.017944095 -0.009026627 -0.000002437 0.006871006 0.009356557 -0.000001325 -0.008487765 0.007090630 -0.000000193 0.002811176 -0.006577328 0.000003085 -0.004226907 -0.005547730 0.000000830 0.040438155 0.013576859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.032147337214 -699.032393774367 -0.000246437152 -699.032321088286 0.000072686080 -699.032531603395 -0.000210515109 -699.032546196519 -0.000014593124 -699.032546231517 -0.000000034997 -699.032606729975 -0.000060498458 -699.032606779182 -0.000000049208 -699.032606697722 0.000000081460 -699.032606802625 -0.000000104904 -699.032606803638 -0.000000001012 -699.032606803731 -0.000000000093 -699.032606803756 -0.000000000025 -699.032606803751 0.000000000005 -699.032606804 14 6.966899440694e+02 -2.344480748750e+03 6.015842818800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.117993 -18.796249 -14.034319 -13.996735 -10.004915 -9.993001 -9.919901 -7.719335 -5.741660 -5.737325 -5.729749 -0.981036 -0.901830 -0.834877 -0.729711 -0.656297 -0.571635 -0.543154 -0.508837 -0.464072 -0.437306 -0.388759 -0.375373 -0.365662 -0.327877 -0.307131 -0.264450 -0.231667 -0.229898 -0.173941 -0.034773 -0.027282 0.014913 0.033268 0.043642 0.078992 0.113644 0.127288 0.165767 0.196397 0.233501 0.274013 0.289887 0.298356 0.322193 0.328831 0.362721 0.373292 0.382778 0.394237 0.443815 0.456261 0.476540 0.493132 0.524673 0.557129 0.565573 0.608213 0.621881 0.650554 0.674533 0.709585 0.757264 0.785867 0.802795 0.840529 0.894017 0.913623 0.982409 1.013961 1.098146 1.199572 1.322821 1.402129 1.692452 5.087543 5.106271 5.191304 7.356681 22.323495 22.426745 22.617939 31.438656 31.520231 41.496888 191.603210 121.096113 29.116794 22.046907 22.046275 15.957946 15.958989 15.955742 18.392216 17.454100 17.459328 17.471864 2.544768 1.936678 1.979418 2.159695 2.025445 1.735068 1.819643 1.557319 1.423976 1.928097 1.259448 1.628372 2.143245 1.643023 2.261329 1.739261 1.934850 1.931107 1.737955 1.926220 2.024525 1.953516 2.019255 1.593338 1.883709 1.444150 1.425618 2.655999 1.406155 1.338326 1.284725 1.353970 1.650157 1.420035 1.776832 2.202174 1.949132 1.499691 2.392801 2.393476 2.255099 2.903815 2.103678 2.984704 2.806823 2.567317 2.179871 2.196466 2.158518 2.684939 2.608710 2.591034 2.731766 2.996379 2.666298 3.218472 3.213067 2.848792 2.512951 2.483231 2.707737 3.555828 3.926182 5.036081 13.839311 13.894757 13.875359 29.740433 57.398990 57.401187 57.395113 80.072057 80.070758 105.847356 495.175885 6.966899440694D+02 PT105.500S Fri Jan 5 10:31:38 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C H H H H 0.285291 -0.380288 -0.036114 -0.552046 -0.179807 0.246518 -0.697243 0.288768 0.325759 0.340468 0.358694 0.00000 -9.99300 -9.91990 -7.71934 -5.74166 -5.73733 -5.72975 -0.98104 -0.90183 -0.83488 -0.72971 -0.65630 -0.57164 -0.54315 -0.50884 -0.46407 -0.43731 -0.38876 -0.37537 -0.36566 -0.32788 -0.30713 -0.26445 -0.23167 -0.22990 -0.17394 -0.03477 -0.02728 0.01491 0.03327 0.04364 0.07899 0.11364 0.12729 0.16577 0.19640 0.23350 0.27401 0.28989 0.29836 0.32219 0.32883 0.36272 0.37329 0.38278 0.39424 0.44381 0.45626 0.47654 0.49313 0.52467 0.55713 0.56557 0.60821 0.62188 0.65055 0.67453 0.70958 0.75726 0.78587 0.80280 0.84053 0.89402 0.91362 0.98241 1.01396 1.09815 1.19957 1.32282 1.40213 1.69245 5.08754 5.10627 5.19130 7.35668 22.32350 22.42674 22.61794 31.43866 31.52023 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2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74107 1.22732 0.97789 1.00786 1.09510 0.82671 1.79250 1.79409 1.80858 0.21122 0.21102 0.20945 0.63029 0.64974 0.82722 0.39078 0.46489 0.89908 1.13233 0.85941 0.95413 0.88755 0.97175 1.15406 1.32643 0.19249 0.39128 0.52455 1.15969 0.83045 0.88288 0.71688 0.89623 1.10429 0.94861 -0.09100 0.26496 0.30789 1.15902 0.83145 0.81749 0.71380 0.95297 0.98819 1.21933 0.16246 0.18590 0.53383 1.17450 0.81433 0.77325 0.41947 0.87407 0.83783 0.81609 0.00004 0.20151 0.23670 1.17443 0.81434 0.78038 0.19814 0.78838 0.88443 0.85175 -0.06978 0.13469 0.19347 1.17426 0.81441 0.73289 0.62063 0.80802 0.90592 0.93151 0.16045 0.14044 0.36549 0.50367 0.22706 0.49008 0.18216 0.48511 0.17437 0.48496 0.15643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C H H H H 0.235185 -0.393988 -0.020872 -0.564451 -0.147785 0.249782 -0.654033 0.269268 0.327757 0.340520 0.358616 0.00000 -6.31982018e-01 6.56479571e-01 -3.15383469e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6063 1.6686 -0.0008 2.3162 -29.2018 -49.8195 -51.7601 9.0739 0.0006 -0.0003 14.3920 -6.2257 -8.1663 9.0739 0.0006 -0.0003 12.2237 -39.0417 -0.0170 0.2392 -10.3940 -0.0115 9.2418 -15.4285 -0.0050 -0.0005 -421.8104 -387.1996 -56.7140 65.8167 0.0308 59.4730 -0.0039 0.0328 0.0007 -165.5663 -132.9632 -83.5776 -0.0011 0.0065 4.7057 0 -699.0326068 8.124E-9 0.001546 10.700091,-4.6286492,-6.0714418,6.7462371,0.0004475,-0.0002332 C01 [X(C3H4N2O1S1)] -0.631982 0.6564796 -0.0003154 @ -0.001575746 0.001716955 0.000001293 0.000032628 -0.001459118 -0.000000011 0.001432131 0.002594061 0.000000630 -0.000683932 0.001354532 -0.000005791 -0.000767281 -0.003918210 0.000000410 -0.003635914 0.001177224 0.000001262 0.004372440 -0.001913265 -0.000001819 -0.001640322 -0.000553881 -0.000000048 0.001223841 -0.000473129 0.000002726 0.000295643 0.000456241 0.000001380 0.000946513 0.001018591 -0.000000034 112.1099 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:11SON2NC3C3C3HHHH/rB:;;;s1s3s4;s2s3;s1s6;s7;s4;s4;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000229524 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H4N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.1099 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:11SON2NC3C3C3HHHH/rB:;;;s1s3s4;s2s3;s1s6;s7;s4;s4;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26501.inp" -scrdir="/scratch/" chk=000229524-Freq.chk nprocshared=4 mem=3GB #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 000229524 1 2 3 4 5 6 7 8 9 10 11 32 16 14 14 12 12 12 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.004453 0.001554 0.012794 0.004773 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.874314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 347.1739428655 86 196 86 30 30 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 112.1099 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:11SON2NC3C3C3HHHH/rB:;;;s1s3s4;s2s3;s1s6;s7;s4;s4;s2;/rC:;;;;;;;;;;; 0.000000 4.004569 0.000000 2.692133 2.359051 0.000000 2.809412 4.731737 2.385508 0.000000 1.844208 3.510253 1.326435 1.375865 0.000000 2.633187 1.392994 1.398408 3.564608 2.242520 0.000000 1.810882 2.492227 2.380688 3.859085 2.506186 1.388463 0.000000 2.542029 2.937481 3.428744 4.911250 3.577802 2.244687 1.089166 0.000000 2.952937 5.599367 3.303295 1.016439 2.102095 4.342283 4.369801 5.346824 0.000000 3.740751 4.920463 2.601584 1.018123 2.059808 3.957019 4.537589 5.621048 1.760148 0.000000 4.322719 0.987669 3.201755 5.510849 4.209498 1.968409 2.584291 2.638481 6.310406 5.800088 0.000000 C3H4N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 112.1099 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,5.2/rA:11SON2NC3C3C3HHHH/rB:;;;s1s3s4;s2s3;s1s6;s7;s4;s4;s2;/rC:;;;;;;;;;;; 3.8805197 1.9214639 1.2851258 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= 1485 NPrTT= 7418 LenC2= 1434 LenP2D= 5248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.31D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 84 84 84 84 84 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -698.864578708750 -698.741545192262 0.123033516489 -698.954049884093 -0.212504691831 -698.935551930695 0.018497953397 -699.016827862962 -0.081275932267 -699.031772651283 -0.014944788321 -699.032331254041 -0.000558602758 -699.032584921356 -0.000253667315 -699.032602458936 -0.000017537580 -699.032605739754 -0.000003280818 -699.032605516944 0.000000222810 -699.032605887368 -0.000000370424 -699.032605892237 -0.000000004869 -699.032605907142 -0.000000014905 -699.032605907456 -0.000000000314 -699.032605907479 -0.000000000022 -699.032605907486 -0.000000000007 -699.032605907486 -0.000000000001 -699.032605907 18 6.966898900885e+02 -2.344480562940e+03 6.015841240785e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 402653184 MDV= 395611842 LenX= 395611842 LenY= 395604005 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7917461. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.67D-15 2.78D-09 XBig12= 1.97D+02 9.85D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.67D-15 2.78D-09 XBig12= 7.29D+01 2.06D+00. 33 vectors produced by pass 2 Test12= 4.67D-15 2.78D-09 XBig12= 4.03D-01 1.00D-01. 33 vectors produced by pass 3 Test12= 4.67D-15 2.78D-09 XBig12= 4.82D-04 3.15D-03. 28 vectors produced by pass 4 Test12= 4.67D-15 2.78D-09 XBig12= 9.77D-08 4.65D-05. 6 vectors produced by pass 5 Test12= 4.67D-15 2.78D-09 XBig12= 7.37D-12 6.08D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 2.78D-09 XBig12= 9.36D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 168 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.923 -4.178 74.130 -0.005 0.003 25.958 169.717 2.608 177.973 -0.012 0.006 35.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT135.300S Fri Jan 5 10:32:24 2018 -88.11800 -18.79626 -14.03432 -13.99674 -10.00492 -9.99300 -9.91991 -7.71934 -5.74167 -5.73733 -5.72976 -0.98104 -0.90183 -0.83488 -0.72971 -0.65630 -0.57164 -0.54316 -0.50884 -0.46407 -0.43731 -0.38876 -0.37538 -0.36566 -0.32788 -0.30713 -0.26445 -0.23167 -0.22990 -0.17394 -0.03478 -0.02729 0.01491 0.03326 0.04364 0.07899 0.11364 0.12729 0.16577 0.19639 0.23350 0.27400 0.28989 0.29835 0.32218 0.32884 0.36271 0.37328 0.38278 0.39422 0.44381 0.45622 0.47653 0.49313 0.52463 0.55710 0.56555 0.60821 0.62187 0.65055 0.67452 0.70958 0.75727 0.78586 0.80281 0.84054 0.89402 0.91362 0.98241 1.01396 1.09811 1.19957 1.32281 1.40209 1.69246 5.08753 5.10624 5.19129 7.35668 22.32349 22.42674 22.61793 31.43866 31.52022 41.49688 191.60320 1-A. 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