Gaussian 09 GINC-KIMIK2021 CBGUSER 000145446 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 54.995160999999996 0 1 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8P2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1653.inp" -scrdir="/scratch/" chk=000145446.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 000145446 1 2 3 4 5 6 7 8 31 12 12 1 1 1 1 1 30.9737634 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 2 2 3 3 8 3 4 5 6 7 1.7176 1.4232 1.4983 1.0925 1.0933 1.0933 1.1032 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 3 3 3 3 4 4 5 1 1 2 1 2 2 2 2 2 2 3 3 3 8 4 5 6 5 6 6 2 7 7 96.1281 111.3964 108.8565 108.8565 109.5991 109.5991 108.4775 129.52 114.624 115.856 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 8 8 4 4 5 5 6 6 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 7 1 7 1 7 1 7 180.0 0.0 0.0 180.0 -120.9652 59.0348 120.9652 -59.0348 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 35 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2423 LenC2= 524 LenP2D= 1980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 9.59D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00788 0.01185 0.02255 0.07042 0.07315 0.11780 0.15383 0.16000 0.16003 0.16684 0.17339 0.20214 0.32293 0.33334 0.34043 0.34430 0.34474 0.34797 RFO step: Lambda=-1.11059559D-06. 1 2 3 0.00160764 0.00000138 0.00000000 0.00000127 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 3.26201 2.77466 2.84870 2.08584 2.09566 2.09566 2.07836 1.68457 1.96109 1.93154 1.93154 1.88997 1.88997 1.85598 2.15414 2.11456 2.01448 3.14159 0.00000 0.00000 3.14159 -2.11512 1.02647 2.11512 -1.02647 -0.00024 -0.00039 0.00012 -0.00012 -0.00020 -0.00020 -0.00001 -0.00004 -0.00017 -0.00006 -0.00006 0.00011 0.00011 0.00010 -0.00022 0.00003 0.00019 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00046 -0.00065 0.00035 -0.00024 -0.00020 -0.00020 -0.00020 0.00131 -0.00061 0.00028 0.00028 0.00009 0.00009 -0.00010 -0.00189 0.00117 0.00072 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00011 -0.00011 -0.00039 -0.00144 0.00025 -0.00015 -0.00044 -0.00044 0.00010 -0.00139 -0.00088 -0.00056 -0.00056 0.00061 0.00061 0.00091 -0.00002 -0.00060 0.00061 0.00000 0.00000 0.00000 0.00000 0.00021 0.00021 -0.00021 -0.00021 -0.00085 -0.00209 0.00060 -0.00039 -0.00064 -0.00064 -0.00010 -0.00008 -0.00149 -0.00028 -0.00028 0.00070 0.00070 0.00081 -0.00191 0.00057 0.00133 0.00000 0.00000 0.00000 0.00000 0.00033 0.00033 -0.00033 -0.00033 3.26116 2.77257 2.84930 2.08545 2.09503 2.09503 2.07826 1.68449 1.95960 1.93126 1.93126 1.89067 1.89067 1.85679 2.15224 2.11514 2.01581 -3.14159 0.00000 0.00000 3.14159 -2.11479 1.02680 2.11479 -1.02680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000139 0.004568 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325694e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 2 2 3 3 8 3 4 5 6 7 1.7262 1.4683 1.5075 1.1038 1.109 1.109 1.0998 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 3 3 3 3 4 4 5 1 1 2 1 2 2 2 2 2 2 3 3 3 8 4 5 6 5 6 6 2 7 7 96.5189 112.362 110.6689 110.6689 108.2874 108.2874 106.3398 123.4232 121.1555 115.4213 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 8 8 4 4 5 5 6 1 1 2 2 2 2 2 3 3 3 3 3 3 3 2 7 1 7 1 7 1 -180.0 0.0 0.0 180.0 -121.1873 58.8127 121.1873 -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 54.995160999999996 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8P2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 0.000000 2.910385 0.000000 1.717569 1.498338 0.000000 3.005665 1.092492 2.152420 0.000000 3.592736 1.093339 2.121162 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0.16053 0.00000 0.04214 -0.17042 -0.85063 0.90803 0.41614 0.00000 0.35567 0.00150 0.00000 -0.16911 -0.10001 0.08099 0.00384 0.00261 0.01362 0.00025 -0.00077 0.00037 0.00407 -0.00329 0.00000 -0.00204 0.00979 0.04677 0.08488 -0.11765 0.00000 -0.03280 0.22446 -0.24263 0.00000 0.00000 -1.06361 0.89136 0.40159 0.31287 0.00000 -0.27759 -0.25015 0.00000 -0.25679 -0.26621 0.00830 0.00000 0.74317 -0.44365 0.19546 0.00000 -0.13792 0.73119 1.09045 -1.30959 -0.67313 0.00000 -0.56564 -0.15314 0.00000 0.27730 0.18164 -0.24009 0.02258 -0.03185 -0.04690 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74248 1.22695 0.95767 1.02746 0.99580 0.93340 1.82964 1.83487 1.82620 0.16676 0.16449 0.16841 0.54171 0.62504 0.48663 0.17128 0.46466 0.56114 1.17420 0.81438 0.73203 0.66704 0.87832 0.93286 0.92864 0.11186 0.20813 0.18780 1.17456 0.81418 0.76296 0.64746 0.93204 0.93911 0.67284 0.05734 0.23340 0.34098 0.51219 0.25162 0.50897 0.25493 0.50897 0.25493 0.51092 0.23521 0.50971 0.51780 1.4658 -1.0707 0.0000 1.8152 -26.4489 -26.9155 -27.9056 1.7618 0.0000 0.0000 0.6411 0.1745 -0.8156 1.7618 0.0000 0.0000 30.4651 -2.7393 0.0000 12.1152 -4.2066 0.0000 11.4600 -0.5444 0.0000 0.0000 -328.0801 -65.5690 -41.9555 3.0651 0.0000 1.4446 0.0000 0.0000 0.0000 -72.0166 -59.4447 -19.7229 0.0000 0.0000 -0.8059 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8P2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 0.000000 2.849351 0.000000 1.726182 1.507466 0.000000 2.908696 1.103780 2.181027 0.000000 3.580691 1.108978 2.163892 1.793417 0.000000 3.580691 1.108978 2.163892 1.793417 1.775288 0.000000 2.480672 2.214831 1.099822 3.132788 2.572470 2.572470 0.000000 1.468287 3.846793 2.389785 4.194716 4.451004 4.451004 2.515710 0.000000 40.2730983 5.2714297 4.8019825 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2423 LenC2= 525 LenP2D= 1977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 9.56D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -420.061040533148 -420.050662028993 0.010378504155 -420.207470791491 -0.156808762497 -420.208440203885 -0.000969412394 -420.212976061324 -0.004535857439 -420.212990697458 -0.000014636135 -420.212992631761 -0.000001934303 -420.212992722688 -0.000000090927 -420.213050921222 -0.000058198534 -420.213050942502 -0.000000021280 -420.213050941856 0.000000000646 -420.213050943955 -0.000000002099 -420.213050945186 -0.000000001231 -420.213050945196 -0.000000000010 -420.213050945197 -0.000000000001 -420.213050945 15 4.188803319927e+02 -1.183550876117e+03 2.499511225555e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76677283e-01 -4.21265002e-01 7.42299017e-15 1 2 3 4 5 6 7 8 15 6 6 1 1 1 1 1 0.003768643 0.024216873 0.000000000 -0.014290330 0.000732737 0.000000000 -0.005908584 -0.017380786 0.000000000 0.001855038 0.007146926 0.000000000 0.007485766 -0.000967798 -0.005980980 0.007485766 -0.000967798 0.005980980 0.006721737 0.000864977 0.000000000 -0.007118036 -0.013645130 0.000000000 0.024216873 0.008329690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.215815349148 -420.215827083915 -0.000011734767 -420.215818036634 0.000009047282 -420.215829767498 -0.000011730864 -420.215830110861 -0.000000343363 -420.215830113607 -0.000000002745 -420.215830113732 -0.000000000126 -420.215830113741 -0.000000000009 -420.215830113742 -0.000000000001 -420.215830114 9 4.187579344917e+02 -1.182878844668e+03 2.496840941190e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587316. IVT= 26054 IEndB= 26054 NGot= 939524096 MDV= 938805967 LenX= 938805967 LenY= 938803222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.328306 -9.927931 -9.903936 -6.308010 -4.525030 -4.523746 -4.520041 -0.705552 -0.601827 -0.486301 -0.409542 -0.374766 -0.345385 -0.316689 -0.235778 -0.225340 -0.084640 0.024256 0.086542 0.102070 0.145176 0.162783 0.180029 0.195888 0.259906 0.266293 0.295283 0.333579 0.334665 0.399596 0.445753 0.460048 0.465289 0.510255 0.756255 0.872590 0.897841 1.036716 1.037578 1.091606 1.188747 4.628071 4.686392 4.726503 6.193927 22.454594 22.611487 166.542246 106.130555 15.957920 15.957293 15.593873 14.658820 14.666036 14.666224 1.467995 1.601337 1.474225 1.049857 0.940062 1.186813 1.311234 1.491520 1.225203 1.435379 1.149163 1.514987 1.018642 1.091903 0.923519 1.147005 0.888919 1.258855 1.499155 1.202480 1.535555 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45 46 47 48 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74250 1.22691 0.95817 1.02703 1.00057 0.92760 1.82877 1.83431 1.82630 0.16698 0.16470 0.16842 0.53121 0.61605 0.48624 0.17976 0.48703 0.56501 1.17423 0.81441 0.72941 0.67608 0.87774 0.92153 0.91887 0.11580 0.20973 0.19894 1.17458 0.81418 0.76412 0.64974 0.92583 0.93949 0.67067 0.05576 0.23481 0.33263 0.50848 0.25651 0.50363 0.26311 0.50363 0.26311 0.51056 0.23174 0.49247 0.53064 Mulliken charges: 1 1 2 3 4 5 6 7 8 P C C H H H H H 0.262453 -0.636750 -0.561803 0.235004 0.233254 0.233254 0.257701 -0.023112 0.00000 5.51361832e-01 -3.85688677e-01 -1.99471687e-09 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4014 -0.9803 0.0000 1.7103 -26.2233 -26.9683 -28.0851 1.4329 0.0000 0.0000 0.8689 0.1239 -0.9928 1.4329 0.0000 0.0000 29.1007 -3.4435 0.0000 11.8784 -3.2844 0.0000 11.0038 -0.4540 0.0000 0.0000 -318.8904 -68.7413 -42.4235 3.2848 0.0000 2.9453 0.0000 0.0000 0.0000 -71.3280 -58.4026 -20.5418 0.0000 0.0000 -0.2009 0 -420.2158301 5.013E-9 1.85E-4 0.646029,0.0921198,-0.7381488,1.0652892,0.,0. C01 [X(C2H5P1)] 0.5513618 -0.3856887 0. @ 0.000029303 -0.000340827 0.000000000 0.000524280 0.000273757 0.000000000 -0.000222987 -0.000131171 0.000000000 -0.000122542 -0.000138850 0.000000000 -0.000176143 0.000005586 0.000128219 -0.000176142 0.000005586 -0.000128219 -0.000079919 0.000007480 0.000000000 0.000224149 0.000318441 0.000000000 54.995160999999996 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8P2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000145446 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 CS[SG(C2H3P),X(H2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 54.995160999999996 0 1 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8P2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19969.inp" -scrdir="/scratch/" chk=000145446-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 000145446 1 2 3 4 5 6 7 8 31 12 12 1 1 1 1 1 30.9737634 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000540 0.000183 0.004184 0.001487 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.296579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 94.2209792427 48 104 48 16 16 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 7 1.31e+00 60 F 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8P2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 0.000000 2.849351 0.000000 1.726182 1.507467 0.000000 2.908696 1.103780 2.181027 0.000000 3.580691 1.108977 2.163892 1.793418 0.000000 3.580691 1.108977 2.163892 1.793418 1.775288 0.000000 2.480671 2.214831 1.099822 3.132788 2.572470 2.572470 0.000000 1.468287 3.846794 2.389785 4.194717 4.451005 4.451005 2.515710 0.000000 C2H5P CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 54.995160999999996 AuxInfo=1/0/N:2,3,1/CRV:2.3,3.2/rA:8P2CC3HHHHH/rB:;s1s2;s2;s2;s2;s3;s1;/rC:;;;;;;;; 40.2730883 5.2714289 4.8019817 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= 528 NPrTT= 2423 LenC2= 525 LenP2D= 1977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 1.34D-02 NBF= 38 10 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 = 1.15D-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')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 0 1 -420.063428985424 -420.126151216154 -0.062722230731 -420.208942930644 -0.082791714490 -420.209190569885 -0.000247639241 -420.215832468095 -0.006641898209 -420.215842417403 -0.000009949308 -420.215844491997 -0.000002074594 -420.215844559582 -0.000000067586 -420.215826680559 0.000017879023 -420.215826708013 -0.000000027454 -420.215826698336 0.000000009677 -420.215826709494 -0.000000011159 -420.215826709579 -0.000000000085 -420.215826709587 -0.000000000008 -420.215826709586 0.000000000001 -420.215826710 15 4.187579405365e+02 -1.182878830809e+03 2.496840843205e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1590432. IVT= 26218 IEndB= 26218 NGot= 402653184 MDV= 402234419 LenX= 402234419 LenY= 402231674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 402653052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1565085. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 2.13D-15 4.17D-09 XBig12= 9.89D+01 6.87D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.13D-15 4.17D-09 XBig12= 1.30D+01 1.08D+00. 24 vectors produced by pass 2 Test12= 2.13D-15 4.17D-09 XBig12= 1.31D-01 1.36D-01. 24 vectors produced by pass 3 Test12= 2.13D-15 4.17D-09 XBig12= 4.44D-05 1.77D-03. 10 vectors produced by pass 4 Test12= 2.13D-15 4.17D-09 XBig12= 1.69D-09 9.09D-06. 2 vectors produced by pass 5 Test12= 2.13D-15 4.17D-09 XBig12= 3.38D-14 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 108 with 24 vectors. FullF1: Do perturbations 1 to 24. Isotropic polarizability for W= 0.000000 44.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.260 13.247 52.789 0.000 0.000 26.138 97.541 42.033 127.840 0.000 0.000 39.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT28.100S 2017-07-21T16:59:26.000+02:00 -76.32831 -9.92793 -9.90393 -6.30801 -4.52503 -4.52375 -4.52004 -0.70555 -0.60183 -0.48630 -0.40954 -0.37476 -0.34538 -0.31669 -0.23578 -0.22534 -0.08464 0.02426 0.08655 0.10207 0.14518 0.16278 0.18003 0.19589 0.25989 0.26629 0.29528 0.33358 0.33466 0.39960 0.44575 0.46005 0.46531 0.51026 0.75626 0.87259 0.89785 1.03672 1.03758 1.09161 1.18876 4.62804 4.68638 4.72651 6.19391 22.45460 22.61149 166.54224 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 P C C H H H H H 0.262477 -0.636795 -0.561774 0.235012 0.233254 0.233254 0.257689 -0.023117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 P C C 0.239360 0.064725 -0.304086 0.00000 1-A'. 2.16705963e-01 6.36979594e-01 5.12068686e-16 5.32600124e+01 1.32469017e+01 5.27891425e+01 -1.34222556e-08 -5.29688396e-08 2.61377709e+01 -0.0042 -0.0035 0.0044 13.5451 19.6245 25.3463 195.3855 329.4354 510.5814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A"|A'|A"|A'|A"|A'|A"|A'|A'|A'|A'|A"|A'|A'|A'|A"|A'|A' 195.3710 329.4354 510.5764 776.8864 853.9573 884.3894 1013.7169 1050.8200 1149.6642 1328.2498 1386.3064 1454.0589 1469.1360 2145.6158 2958.4235 3030.2371 3078.4988 3109.7221 1.1664 3.0791 1.1513 2.6119 1.1275 1.1541 1.4753 1.4923 2.4319 1.6084 1.2015 1.0486 1.0796 1.0390 1.0371 1.0959 1.0973 1.0905 0.0262 0.1969 0.1768 0.9288 0.4844 0.5318 0.8932 0.9709 1.8938 1.6719 1.3605 1.3063 1.3730 2.8183 5.3479 5.9287 6.1272 6.2135 0.6121 3.0106 20.7199 2.4268 51.9771 18.6267 0.1410 10.2229 5.7774 27.0744 18.8170 18.3932 17.0978 121.1391 16.3639 21.3189 6.8605 20.8049 15 6 6 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.47 -0.04 -0.49 0.35 0.04 0.49 0.35 0.00 0.00 -0.19 0.00 0.00 -0.04 0.14 0.06 0.00 -0.15 -0.21 0.00 -0.17 0.17 0.00 -0.50 -0.40 0.00 0.07 -0.34 0.00 0.07 -0.34 0.00 -0.12 0.20 0.00 -0.02 -0.37 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 -0.22 0.23 -0.03 -0.09 -0.23 0.03 -0.09 0.00 0.00 -0.20 0.00 0.00 -0.88 0.07 0.10 0.00 -0.20 -0.09 0.00 0.05 -0.23 0.00 0.17 0.11 0.00 -0.44 0.08 -0.02 -0.44 0.08 0.02 0.04 -0.25 0.00 0.25 0.56 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.06 -0.18 0.01 0.04 0.18 -0.01 0.04 0.00 0.00 0.86 0.00 0.00 -0.42 0.00 0.05 0.00 0.03 -0.05 0.00 0.00 -0.05 0.00 0.33 0.13 0.00 -0.18 0.10 -0.02 -0.18 0.10 0.02 0.19 0.06 0.00 -0.33 -0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.32 0.59 0.13 -0.18 -0.59 -0.13 -0.18 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.06 0.00 0.02 0.10 0.00 0.00 -0.15 0.00 -0.39 -0.14 0.00 0.29 -0.17 0.06 0.29 -0.17 -0.06 -0.49 -0.47 0.00 -0.12 -0.28 0.00 0.02 0.02 0.00 0.20 -0.08 0.00 -0.28 -0.02 0.00 0.62 0.14 0.00 0.00 0.09 -0.03 0.00 0.09 0.03 -0.56 -0.19 0.00 0.12 0.31 0.00 -0.02 -0.01 0.00 -0.02 -0.09 0.00 0.16 0.14 0.00 0.08 -0.02 0.00 -0.19 0.19 -0.12 -0.19 0.19 0.12 -0.76 -0.42 0.00 -0.05 -0.10 0.00 0.00 0.00 0.00 0.13 0.03 0.00 -0.01 0.00 0.00 -0.41 -0.25 0.00 -0.53 -0.08 0.29 -0.53 -0.08 -0.29 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.73 0.34 -0.33 0.06 -0.34 0.33 0.06 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.05 0.04 0.00 0.03 0.04 0.00 0.45 0.27 0.00 -0.04 -0.49 0.32 -0.04 -0.49 -0.32 -0.12 -0.05 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.93 0.35 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.19 -0.39 0.00 0.18 0.32 0.52 0.18 0.32 -0.52 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.03 -0.21 -0.38 -0.55 0.21 0.38 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 -0.02 0.02 0.00 -0.40 0.75 0.00 0.09 0.12 0.23 0.09 0.12 -0.23 0.17 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 0.07 0.00 0.14 -0.25 0.00 -0.04 -0.05 -0.09 -0.04 -0.05 0.09 0.50 -0.80 0.00 0.01 -0.01 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 15 6 6 1 1 1 1 1 30.97376 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 60.01289 44.81259 342.36281 375.83259 0.78534 -0.61907 0.0 0.61907 0.78534 0.0 0.0 0.0 1.0 asymmetric 1 1.93280 0.25299 0.23046 40.27309 5.27143 4.80198 159851.4 281.09 473.98 734.60 1117.76 1228.65 1272.44 1458.51 1511.89 1654.11 1911.05 1994.58 2092.06 2113.76 3087.06 4256.51 4359.83 4429.27 4474.19 0.060884 0.065208 0.066152 0.034618 -420.154943 -420.150619 -420.149675 -420.181208 40.919 13.780 66.369 0.000 0.000 0.000 0.889 2.981 38.196 0.889 2.981 23.271 39.141 7.819 4.902 1 0.636 1.846 2.176 2 0.712 1.617 1.263 3 0.866 1.227 0.632 0.119327e-15 -15.923260 -36.664662 0.120631e+13 12.081458 27.818585 0.240232e-27 -27.619369 -63.595948 1 0.102239e+01 0.009615 0.022139 2 0.567368e+00 -0.246135 -0.566747 3 0.318863e+00 -0.496395 -1.142993 0.242856e+01 0.385349 0.887298 1 0.163810e+01 0.214340 0.493537 2 0.125625e+01 0.099074 0.228127 3 0.109302e+01 0.038628 0.088945 0.100000e+01 0.000000 0.000000 0.182735e+08 7.261822 16.720963 0.271823e+05 4.434287 10.210323 000145446 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5508 1.6190 0.0000 1.7102 -24.8550 -27.4364 -28.0851 0.4177 0.0000 0.0000 1.9372 -0.6443 -1.2929 0.4177 0.0000 0.0000 2.9582 7.8954 0.0000 1.7190 0.5102 0.0000 1.9172 1.3378 0.0000 0.0000 -223.3128 -158.4942 -42.4234 -53.1207 0.0000 -56.8476 0.0000 0.0000 0.0000 -58.7476 -42.8590 -31.9613 0.0000 0.0000 -15.9764 (A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A") 0 1-A' -420.2158267 5.255E-9 1.829E-4 0.0608842 0.065208 CS [SG(C2H3P1),X(H2)] 0.5513092 -0.3856975 0. -0.0972928 0.0824862 0. 0.125147 0.3506005 0. 0. 0. -0.0465923 -0.3081506 -0.0924505 0. 0.0314316 0.0175941 0. 0. 0. 0.0864265 0.4513714 -0.0868006 0. 0.1297373 -0.0495505 0. 0. 0. -0.3700883 0.0896833 0.0763447 0. -0.0322369 -0.112942 0. 0. 0. 0.1146308 -0.0013369 0.0109858 0.1019001 -0.0368571 0.1011997 -0.0683545 0.1305382 -0.0482715 -0.0357057 -0.0013369 0.0109858 -0.1019001 -0.0368571 0.1011997 0.0683545 -0.1305382 0.0482715 -0.0357057 -0.0122507 0.0332773 0. 0.015814 -0.1134961 0. 0. 0. 0.2477758 -0.1206868 -0.0348287 0. -0.1961788 -0.2946054 0. 0. 0. 0.0392589 65.7271338|-3.7657529|40.3220211|0.|0.|26.1377709 0.30197754 -0.04130844 0.24221212 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