Gaussian 09 GINC-KIMIK2102 CBGUSER 000115034 EM64L-G09RevD.01 29-Aug-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 42.0201 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:6NN2N2HHH/rB:s1;s2;s1;s1;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6207.inp" -scrdir="/scratch/" chk=000115034.chk nprocshared=8 mem=21GB #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 000115034 1 2 3 4 5 6 14 14 14 1 1 1 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 2 2 2 1 1 1 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 1 1 1 2 3 2 4 5 3 6 1.3393 1.0124 1.0124 1.2435 1.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 2 2 4 1 2 1 1 1 2 3 4 5 5 3 6 118.7057 118.6149 122.6794 111.1552 111.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 4 5 2 1 1 1 1 2 2 2 4 3 3 3 5 6 0.0 180.0 180.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 24 100 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 6 6 6 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= 1557 LenC2= 300 LenP2D= 1335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T EigKep= 1.11D-02 NBF= 36 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 36 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01240 0.02098 0.03364 0.15431 0.16000 0.19297 0.34512 0.43786 0.44746 0.45863 0.58510 0.78289 RFO step: Lambda=-8.04734950D-06 EMin= 1.23999772D-02 1 2 3 0.00220340 0.00000299 0.00000001 0.00000297 0.00000001 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 D1 D2 D3 D4 2.57380 1.94298 1.91811 2.47422 1.97545 2.11412 2.02574 2.14333 1.96329 1.84790 0.00000 3.14159 3.14159 -3.14159 -0.00089 -0.00052 -0.00010 0.00003 -0.00043 -0.00046 0.00041 0.00006 0.00009 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00005 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00161 -0.00144 -0.00017 0.00020 -0.00095 -0.00321 0.00286 0.00036 0.00078 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00163 -0.00149 -0.00016 0.00021 -0.00095 -0.00326 0.00291 0.00035 0.00083 -0.00367 0.00000 0.00000 0.00000 0.00000 2.57217 1.94149 1.91795 2.47444 1.97450 2.11086 2.02865 2.14368 1.96412 1.84423 0.00000 -3.14159 -3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000893 0.000393 0.004335 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.027203e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 2 3 2 4 5 3 6 1.362 1.0282 1.015 1.3093 1.0454 -DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004 A1 A2 A3 A4 A5 2 2 4 1 2 1 1 1 2 3 4 5 5 3 6 121.1302 116.0663 122.8035 112.4884 105.8769 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007 D1 D2 D3 4 5 2 1 1 1 2 2 4 3 3 5 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 42.0201 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:6NN2N2HHH/rB:s1;s2;s1;s1;s3;/rC:;;;;;; 0.000000 1.339268 0.000000 2.131230 1.243544 0.000000 1.012403 2.030046 2.290505 0.000000 1.012358 2.029080 3.059768 1.776685 0.000000 3.045882 1.879782 1.025979 3.311947 3.886227 0.000000 76.6911665 12.4668492 10.7236259 -0.60658 -0.51571 -0.44955 -0.38587 -0.33570 -0.21950 -0.17912 -0.04856 0.06399 0.11595 0.13248 0.16320 0.27518 0.41044 0.43126 0.46850 0.48673 0.49825 0.53870 0.55729 0.60560 0.73197 0.81010 0.92965 0.94224 1.04313 1.18214 1.29846 31.19014 31.39782 31.52002 1 2 3 4 5 6 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0.01389 0.00130 -0.00972 0.00044 0.00085 0.00224 -0.01445 -0.00554 0.07351 -0.05236 -0.15160 0.00000 -0.07996 0.00000 -0.12086 0.00000 -0.62532 1.62234 -0.77303 -0.05365 0.56310 0.00000 0.23226 0.34515 0.00000 0.18883 0.00000 0.51115 0.87341 -0.88100 1.48546 1.62643 -1.22152 0.16312 -0.46431 0.27149 -0.09004 0.01088 -0.06817 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.15917 0.83134 0.84546 0.67648 0.93878 0.97459 1.21409 0.14855 0.22542 0.52431 1.16001 0.83019 0.92376 0.75645 0.87199 1.16318 0.80238 -0.02867 0.23874 0.24451 1.15978 0.83051 0.89116 0.85272 0.90243 1.12676 0.89153 0.04425 0.35558 0.32318 0.49138 0.21220 0.49521 0.17943 0.51331 0.22982 1.5481 -0.0084 0.0000 1.5482 -11.4911 -19.1407 -19.1083 2.4652 0.0000 0.0000 5.0889 -2.5607 -2.5282 2.4652 0.0000 0.0000 1.4504 1.4890 0.0000 3.2793 -4.6056 0.0000 -1.3992 -0.9671 0.0000 0.0000 -81.4180 -35.2801 -17.0276 -0.0641 0.0000 2.2753 0.0000 0.0000 0.0000 -24.0789 -24.5025 -8.9497 0.0000 0.0000 -0.7699 0 0 0 0 0 0 42.0201 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:6NN2N2HHH/rB:s1;s2;s1;s1;s3;/rC:;;;;;; 0.000000 1.361996 0.000000 2.221147 1.309303 0.000000 1.028183 2.088096 2.416937 0.000000 1.015018 2.024901 3.135512 1.793936 0.000000 3.098996 1.885718 1.045363 3.439139 3.899810 0.000000 72.9670523 11.6275701 10.0293552 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= 36 36 36 36 36 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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 6 6 6 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= 1557 LenC2= 300 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T EigKep= 1.28D-02 NBF= 36 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 36 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= 36 36 36 36 36 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -165.724395438889 -165.708954549212 0.015440889677 -165.758560148803 -0.049605599591 -165.758204338145 0.000355810658 -165.774660055104 -0.016455716959 -165.775237446182 -0.000577391079 -165.775250672079 -0.000013225897 -165.775250733338 -0.000000061259 -165.775266045493 -0.000015312155 -165.775266050344 -0.000000004850 -165.775266047314 0.000000003029 -165.775266051219 -0.000000003905 -165.775266051257 -0.000000000037 -165.775266051258 -0.000000000002 -165.775266051258 0.000000000000 -165.775266051 15 1.654022179549e+02 -5.353839930577e+02 1.306404916679e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1105571. IVT= 22954 IEndB= 22954 NGot= 2818572288 MDV= 2818327224 LenX= 2818327224 LenY= 2818325487 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09087144e-01 -3.31319457e-03 1.09213267e-15 1 2 3 4 5 6 7 7 7 1 1 1 0.025160912 -0.002735510 0.000000000 0.042143197 -0.051941306 0.000000000 -0.061427269 0.053597642 0.000000000 0.000962852 0.014139338 0.000000000 0.000299577 -0.002709676 0.000000000 -0.007139269 -0.010350489 0.000000000 0.061427269 0.025956054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -165.781711433736 -165.781736375026 -0.000024941290 -165.781724611900 0.000011763125 -165.781742145878 -0.000017533977 -165.781744309655 -0.000002163778 -165.781759101003 -0.000014791348 -165.781759096428 0.000000004575 -165.781759103821 -0.000000007394 -165.781759109017 -0.000000005195 -165.781759109497 -0.000000000480 -165.781759109557 -0.000000000060 -165.781759109557 -0.000000000001 -165.781759110 12 1.651283548300e+02 -5.308790399549e+02 1.285955661241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1105571. IVT= 22954 IEndB= 22954 NGot= 2818572288 MDV= 2818327224 LenX= 2818327224 LenY= 2818325487 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= 666 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 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 -14.079125 -14.040724 -14.007136 -0.972306 -0.809104 -0.605729 -0.511850 -0.435605 -0.370854 -0.336165 -0.219489 -0.189225 -0.063279 0.054487 0.106661 0.124196 0.144916 0.248462 0.411180 0.422577 0.459048 0.486391 0.487846 0.532542 0.538739 0.580451 0.731252 0.807390 0.917860 0.934278 1.006932 1.177951 1.287231 31.201498 31.388671 31.473785 22.050289 22.047320 22.049144 2.125079 2.103525 1.924849 1.370832 1.799863 1.526263 1.867446 1.783990 1.915578 2.164691 1.406963 1.350893 1.318628 2.118877 2.068313 2.028273 2.669264 2.087294 2.219142 2.025232 2.243272 1.917098 2.074127 2.353342 2.597781 3.031499 3.524458 2.539667 3.358953 3.542118 80.123498 80.074212 80.038447 1.651283548300D+02 PT85.800S 2017-08-29T05:32:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 N N N H H H 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-2.31025 -4.27845 0.09902 -0.24765 0.55135 -0.00026 -0.00011 0.00043 0.10913 -0.04190 -0.16761 0.18183 0.41219 0.00000 0.18555 0.00000 -0.01869 0.00000 -0.06863 0.23618 -0.26969 -0.15349 0.36808 0.00000 0.20580 -0.56641 0.12364 0.00000 0.26937 0.00000 -0.45163 0.33882 -0.16150 -0.41115 0.22594 -0.12401 0.19801 -0.19862 0.00725 0.00285 0.00341 0.00014 0.00002 -0.00219 -0.10936 0.14489 -0.08370 0.06048 -0.07280 0.00000 0.29600 0.00000 0.50162 0.00000 0.00859 0.36012 -0.03341 0.11247 -0.06284 0.00000 0.12809 0.44865 0.41263 0.00000 -0.62621 0.00000 -0.30132 0.04555 -0.10482 -0.25062 0.04175 -0.03038 0.07959 0.13968 -0.00049 -0.00278 0.00568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30484 0.00000 -0.47977 0.00000 -0.49579 0.00000 0.00000 0.00000 0.00000 0.00000 -0.44632 0.00000 0.00000 0.00000 0.64484 0.00000 0.47453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00172 0.00086 -0.00078 -0.01105 0.00048 -0.00012 0.02930 0.06451 0.00000 0.00920 0.00000 -0.00405 0.00000 -0.12931 0.39530 -0.44397 -0.49410 1.23333 0.00000 0.16449 0.89592 -0.32220 0.00000 -0.19260 0.00000 1.31247 -0.87861 1.44230 0.72065 -0.43527 0.76526 -0.76915 -0.74077 -0.06356 -0.03569 0.09752 -0.00065 -0.00037 0.00334 -0.00544 0.02810 -0.02174 0.02540 -0.03085 0.00000 0.10578 0.00000 0.24713 0.00000 -0.09272 0.55782 -0.35519 0.10569 -0.81409 0.00000 -0.20084 -0.40130 -0.52383 0.00000 1.19984 0.00000 0.52470 -0.65681 0.89655 0.15442 -0.24715 0.54280 0.62151 1.26570 -0.02352 0.06838 -0.13546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.11107 0.00000 -0.23564 0.00000 -0.38819 0.00000 0.00000 0.00000 0.00000 0.00000 0.45370 0.00000 0.00000 0.00000 -0.72450 0.00000 -1.10764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00010 -0.00010 0.04759 0.09480 0.13910 0.21670 -0.02452 0.00000 -0.12017 0.00000 0.07021 0.00000 -0.12230 -0.11458 -0.06075 -0.02486 0.01774 0.00000 -0.18240 -0.10544 0.09027 0.00000 -0.08809 0.00000 -0.44272 0.40054 0.40642 0.51019 0.17436 0.97407 -0.41914 0.34952 0.02052 -0.00085 -0.00670 0.00022 0.00117 0.00029 -0.01333 0.01008 0.05208 0.08337 -0.03056 0.00000 -0.14861 0.00000 0.21763 0.00000 -0.87147 -1.05921 -1.47324 -0.41479 -0.81394 0.00000 -0.43902 -0.15457 0.13337 0.00000 -0.30317 0.00000 -0.92023 -2.41956 0.00312 -1.23490 -0.67002 -0.57507 0.32511 0.23363 -0.05699 -0.03967 -0.03688 -0.00019 -0.00010 -0.00012 0.04735 0.11218 0.13007 -0.18506 0.16053 0.00000 0.09188 0.00000 -0.01626 0.00000 -0.13834 0.03385 0.07054 -0.02971 -0.10097 0.00000 -0.14292 0.10451 -0.22695 0.00000 -0.09387 0.00000 -0.23378 0.15398 0.68341 0.13920 0.67953 -0.90283 -0.45027 -0.01245 0.01645 -0.00090 -0.00074 0.00069 0.00176 0.00052 -0.00490 0.01302 0.04342 -0.08035 0.11420 0.00000 0.13813 0.00000 0.02777 0.00000 -1.16965 0.38433 1.70907 -0.62460 -0.08659 0.00000 -0.23331 0.02205 -0.32782 0.00000 0.06999 0.00000 0.05186 2.27525 -1.36187 -0.35613 -1.54333 -0.03579 0.16824 -0.10254 -0.08919 -0.05641 -0.01119 -0.00019 -0.00011 -0.00018 0.04419 -0.08691 0.14297 -0.09441 -0.20149 0.00000 -0.09107 0.00000 -0.14094 0.00000 -0.09766 0.09478 -0.06133 0.04304 0.09125 0.00000 -0.04290 0.00998 -0.14114 0.00000 -0.15861 0.00000 0.19420 0.20382 0.35245 -1.09362 0.38213 0.35038 0.36281 0.54436 0.01174 0.00231 -0.01017 0.00029 0.00074 0.00229 -0.01095 -0.00824 0.06680 -0.04738 -0.15203 0.00000 -0.09783 0.00000 -0.11398 0.00000 -0.54677 1.46808 -0.89001 0.07769 0.47188 0.00000 0.26356 -0.11768 -0.10829 0.00000 0.11892 0.00000 0.92166 -0.82825 1.17883 1.74469 -1.02326 0.08754 -0.40173 0.28636 -0.08299 0.01979 -0.07478 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S 1.15921 0.83136 0.84401 0.68930 0.93035 0.97244 1.20337 0.14904 0.23130 0.52137 1.16019 0.83006 0.93278 0.78363 0.85263 1.13276 0.79098 -0.01576 0.25686 0.26388 1.16001 0.83034 0.90399 0.89127 0.86811 1.09396 0.87999 0.05983 0.34772 0.34042 0.48368 0.21058 0.49373 0.17500 0.50789 0.23371 Mulliken charges: 1 1 2 3 4 5 6 N N N H H H -0.531748 0.012001 -0.375645 0.305733 0.331263 0.258397 0.00000 7.31690708e-01 -2.68814028e-02 1.54787096e-08 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8598 -0.0683 0.0000 1.8610 -11.7387 -18.9415 -19.3654 2.7941 0.0000 0.0000 4.9432 -2.2596 -2.6836 2.7941 0.0000 0.0000 3.3042 0.6853 0.0000 4.0483 -5.5309 0.0000 -0.9539 -1.2754 0.0000 0.0000 -89.8085 -35.6490 -17.4731 1.3474 0.0000 3.1709 0.0000 0.0000 0.0000 -25.0520 -26.0344 -9.2248 0.0000 0.0000 -0.6951 0 -165.7817591 7.597E-9 3.148E-4 3.6751343,-1.6799721,-1.9951622,2.0773712,0.,0. C01 [X(H3N3)] 0.7316907 -0.0268814 0. @ -0.000315091 -0.000466496 -0.000000001 0.000440016 0.000569163 0.000000002 -0.000437913 0.000227349 0.000000000 -0.000265185 -0.000524017 0.000000000 0.000014855 0.000208398 -0.000000001 0.000563319 -0.000014396 -0.000000001 42.0201 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:6NN2N2HHH/rB:s1;s2;s1;s1;s3;/rC:;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000115034 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 CS[SG(H3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 42.0201 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:6NN2N2HHH/rB:s1;s2;s1;s1;s3;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-357.inp" -scrdir="/scratch/" chk=000115034-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 000115034 1 2 3 4 5 6 14 14 14 1 1 1 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 2 2 2 1 1 1 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| 0.000593 0.000320 0.004713 0.001974 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.086813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 71.3733723194 36 84 36 12 12 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 42.0201 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:6NN2N2HHH/rB:s1;s2;s1;s1;s3;/rC:;;;;;; 0.000000 1.361996 0.000000 2.221147 1.309303 0.000000 1.028183 2.088096 2.416938 0.000000 1.015018 2.024900 3.135511 1.793936 0.000000 3.098996 1.885718 1.045364 3.439139 3.899809 0.000000 H3N3 CS 2 CS 2 C1 1 0 0 0 0 0 0 42.0201 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.2/rA:6NN2N2HHH/rB:s1;s2;s1;s1;s3;/rC:;;;;;; 72.9671105 11.6275732 10.0293586 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= 1557 LenC2= 300 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 36 RedAO= T EigKep= 1.81D-02 NBF= 30 6 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 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= 36 36 36 36 36 MxSgAt= 6 MxSgA2= 6. 1 = 1.65D-01 ExpMax= 5.91D+03 ExpMxC= 8.87D+02 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') Closed 1 0 1 -165.729060543986 -165.741993769808 -0.012933225822 -165.753028451895 -0.011034682087 -165.661348326407 0.091680125488 -165.774120829403 -0.112772502996 -165.781545122799 -0.007424293396 -165.781759994905 -0.000214872105 -165.781761580836 -0.000001585932 -165.781761895622 -0.000000314786 -165.781757720451 0.000004175172 -165.781757726209 -0.000000005758 -165.781757724559 0.000000001650 -165.781757726427 -0.000000001869 -165.781757726549 -0.000000000121 -165.781757726560 -0.000000000011 -165.781757726560 0.000000000000 -165.781757727 16 1.651283405862e+02 -5.308790207129e+02 1.285955500808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1107387. IVT= 22970 IEndB= 22970 NGot= 939524096 MDV= 939364696 LenX= 939364696 LenY= 939362959 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= 666 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= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 939523996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1084692. 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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.37D-15 4.76D-09 XBig12= 1.10D+02 9.44D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.37D-15 4.76D-09 XBig12= 5.01D+01 2.45D+00. 18 vectors produced by pass 2 Test12= 1.37D-15 4.76D-09 XBig12= 3.67D-01 1.30D-01. 18 vectors produced by pass 3 Test12= 1.37D-15 4.76D-09 XBig12= 2.45D-04 4.74D-03. 11 vectors produced by pass 4 Test12= 1.37D-15 4.76D-09 XBig12= 2.61D-08 3.34D-05. 2 vectors produced by pass 5 Test12= 1.37D-15 4.76D-09 XBig12= 4.24D-13 2.17D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 85 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 22.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 38.786 4.324 21.855 0.000 0.000 7.976 91.291 4.983 35.205 0.000 0.000 10.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20.700S 2017-08-29T05:32:42.000+02:00 -14.07913 -14.04072 -14.00714 -0.97231 -0.80911 -0.60573 -0.51185 -0.43561 -0.37085 -0.33617 -0.21949 -0.18923 -0.06328 0.05449 0.10666 0.12420 0.14491 0.24847 0.41118 0.42258 0.45904 0.48640 0.48784 0.53252 0.53873 0.58046 0.73124 0.80739 0.91786 0.93428 1.00692 1.17796 1.28724 31.20149 31.38867 31.47378 1-A'. Mulliken charges: 1 1 2 3 4 5 6 N N N H H H -0.531757 0.012003 -0.375640 0.305738 0.331263 0.258393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 N N N 0.105244 0.012003 -0.117247 0.00000 1-A'. -7.26865186e-01 -8.84312706e-02 -1.37353188e-32 3.87857112e+01 4.32443671e+00 2.18548028e+01 -2.53842589e-10 -5.72276051e-11 7.97557944e+00 -0.0007 0.0009 0.0014 13.7102 24.7832 48.9843 428.0552 558.3244 655.9016 1 2 3 4 5 6 7 8 9 10 11 12 A"|A'|A"|A"|A'|A'|A'|A'|A'|A'|A'|A' 428.0550 558.3240 655.8907 879.5843 1090.4466 1152.2727 1375.6928 1452.2453 1595.5611 3263.4292 3411.4353 3689.0469 1.2066 2.4539 1.2525 1.1515 4.0696 1.5835 2.0365 2.5771 1.1227 1.0752 1.0488 1.0976 0.1303 0.4507 0.3175 0.5249 2.8511 1.2387 2.2708 3.2023 1.6840 6.7469 7.1914 8.8008 306.6388 25.1177 81.3285 73.5898 66.9816 88.2895 61.9720 53.2319 50.9596 7.2857 4.1641 54.5574 7 7 7 1 1 1 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.39 0.00 0.00 -0.91 0.00 0.00 0.06 0.16 -0.02 0.00 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-0.37 0.00 0.00 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 7 7 7 1 1 1 14.00307 14.00307 14.00307 1.00783 1.00783 1.00783 45.03270 24.73363 155.21220 179.94582 0.98292 -0.18402 0.0 0.18402 0.98292 0.0 0.0 0.0 1.0 asymmetric 1 3.50186 0.55803 0.48133 72.96711 11.62757 10.02936 116946.8 615.87 803.30 943.68 1265.52 1568.91 1657.86 1979.31 2089.45 2295.65 4695.34 4908.29 5307.71 0.044543 0.048096 0.049041 0.020264 -165.737215 -165.733661 -165.732717 -165.761494 30.181 10.720 60.566 0.000 0.000 0.000 0.889 2.981 37.340 0.889 2.981 21.163 28.403 4.759 2.064 1 0.790 1.409 0.865 2 0.914 1.122 0.527 0.478010e-09 -9.320563 -21.461390 0.147100e+12 11.167611 25.714376 0.427726e-20 -20.368834 -46.900974 1 0.407665e+00 -0.389697 -0.897311 2 0.278827e+00 -0.554665 -1.277162 0.131626e+01 0.119340 0.274791 1 0.114513e+01 0.058854 0.135517 2 0.107249e+01 0.030393 0.069983 0.100000e+01 0.000000 0.000000 0.118781e+08 7.074747 16.290207 0.940858e+04 3.973524 9.149377 000115034 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8475 -0.2248 0.0000 1.8611 -12.8759 -17.9188 -19.3654 3.6762 0.0000 0.0000 3.8442 -1.1987 -2.6454 3.6762 0.0000 0.0000 -6.9767 -4.8140 0.0000 -2.0764 5.3038 0.0000 0.2601 0.4419 0.0000 0.0000 -90.5807 -36.3387 -17.4731 -0.8695 0.0000 -3.5445 0.0000 0.0000 0.0000 -24.5400 -25.3786 -9.7633 0.0000 0.0000 -3.2216 (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' -165.7817577 3.517E-9 3.2E-4 0.0445427 0.0480964 CS [SG(H3N3)] 0.7317304 -0.0269009 0. -0.917755 -0.0415677 0. -0.5531843 -0.0011364 0. 0. 0. -0.7601328 1.2562618 0.108853 0. 0.2702799 -0.2307712 0. 0. 0. 0.0422048 -0.7587034 0.047167 0. 0.5617446 -0.0077324 0. 0. 0. -0.3921077 0.117322 0.0132753 0. -0.0520599 0.0474085 0. 0. 0. 0.4153583 0.2122142 -0.0133248 0. -0.0259308 0.1797546 0. 0. 0. 0.4313653 0.0906604 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