Gaussian 09 GINC-KIMIK2132 CBGUSER 000066348 EM64L-G09RevD.01 30-May-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 256.52 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8SSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4762.inp" -scrdir="/scratch/" chk=000066348.chk nprocshared=8 mem=31GB #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 000066348 1 2 3 4 5 6 7 8 32 32 32 32 32 32 32 32 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 0 0 0 0 0 0 0 0 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 1 1 2 3 4 5 6 7 2 3 4 5 6 7 8 8 2.0435 2.0439 2.0436 2.0437 2.0436 2.0435 2.0436 2.0439 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 2 1 1 2 3 4 5 6 1 2 3 4 5 6 7 8 3 4 5 6 7 8 8 7 106.5476 106.5553 106.5343 106.5402 106.54 106.5345 106.5466 106.5414 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 3 2 1 1 2 3 4 5 1 1 2 3 4 5 6 7 2 3 4 5 6 7 8 8 4 5 6 7 8 8 7 6 -100.4164 100.4306 100.4208 -100.438 -100.444 100.4229 100.4441 -100.422 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 34 100 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= 3240 NPrTT= 13040 LenC2= 2521 LenP2D= 6600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.83D-02 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00720 0.00723 0.06834 0.06982 0.06994 0.13303 0.13589 0.13610 0.25000 0.25001 0.25007 0.29605 0.29772 0.29781 0.30021 0.30035 0.30040 0.30044 RFO step: Lambda=-1.34385407D-07. 1 2 3 0.00389920 0.00000674 0.00000000 0.00000653 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 D5 D6 D7 D8 4.30589 4.30611 4.30605 4.30597 4.30597 4.30594 4.30596 4.30608 1.88090 1.88269 1.88260 1.88090 1.88090 1.88262 1.88268 1.88090 -1.72880 1.72649 1.72825 -1.72595 -1.72595 1.72826 1.72650 -1.72879 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00007 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00004 -0.00003 -0.00003 0.00004 0.00003 -0.00004 -0.00044 -0.00042 -0.00041 -0.00044 -0.00044 -0.00040 -0.00039 -0.00047 -0.00002 -0.00018 0.00003 0.00003 0.00003 0.00002 -0.00018 -0.00002 0.00381 0.00265 -0.00255 -0.00390 -0.00390 -0.00255 0.00265 0.00381 -0.00044 -0.00042 -0.00041 -0.00044 -0.00044 -0.00040 -0.00039 -0.00047 -0.00005 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00021 -0.00005 0.00377 0.00267 -0.00251 -0.00392 -0.00393 -0.00251 0.00267 0.00377 4.30545 4.30569 4.30564 4.30553 4.30554 4.30555 4.30557 4.30561 1.88085 1.88248 1.88260 1.88089 1.88090 1.88261 1.88247 1.88085 -1.72503 1.72917 1.72574 -1.72988 -1.72987 1.72575 1.72917 -1.72502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000038 0.006004 0.003900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.201036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 3 4 5 6 7 2 3 4 5 6 7 8 8 2.2786 2.2787 2.2787 2.2786 2.2786 2.2786 2.2786 2.2787 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 2 1 1 2 3 4 5 6 1 2 3 4 5 6 7 8 3 4 5 6 7 8 8 7 107.7679 107.8703 107.8652 107.7676 107.7678 107.8662 107.8697 107.7678 -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 D1 D2 D3 D4 D5 D6 D7 3 2 1 1 2 3 4 1 1 2 3 4 5 6 2 3 4 5 6 7 8 4 5 6 7 8 8 7 -99.0528 98.9207 99.0215 -98.8899 -98.8894 99.0222 98.9209 -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 0 256.52 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8SSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;;;;;;;; 0.000000 2.043544 0.000000 2.043874 3.276074 0.000000 3.275986 2.043557 4.399359 0.000000 3.275916 4.399267 2.043699 4.632844 0.000000 4.399053 3.275671 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0.59601 0.59603 0.59653 0.59656 0.71782 0.71792 0.77904 0.77929 4.79507 4.82124 4.82131 4.84963 4.84966 4.85125 4.90889 4.90894 4.99485 5.00226 5.02931 5.02932 5.07078 5.07080 5.09595 5.09606 5.13223 5.15435 5.15439 5.22083 5.22084 5.26677 5.26684 5.36097 6.92409 7.09004 7.09012 7.20129 7.30838 7.30845 7.35479 7.35483 191.11544 191.28772 191.28780 191.41046 191.53990 191.53998 191.58007 191.58009 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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0.00011 0.02443 0.00070 -0.04047 0.02807 0.03923 0.03144 0.01141 -0.02718 0.00007 0.07672 -0.12500 0.01508 -0.13295 -0.11384 -0.00491 0.07224 0.18229 -0.13972 -0.18095 0.00268 -0.01804 0.21524 0.07892 -0.14986 -0.36563 0.01383 0.23956 -0.00642 0.24486 -0.29031 -0.15058 0.23076 0.10194 0.34108 0.03090 0.25669 0.06887 -0.04285 -0.22967 0.47229 0.09625 -0.04685 0.45231 -0.50572 -0.05113 0.19492 -0.16904 -0.20585 -0.55651 -0.17847 -0.29311 0.23199 -0.29042 -0.56158 -0.00123 0.00076 -0.94930 -0.02322 0.19596 0.72737 0.20880 0.24504 -0.00720 -0.37346 0.00028 0.10022 -0.03430 0.04729 -0.16135 -0.12048 0.01292 0.21616 -0.15003 0.11840 0.01585 -0.15069 -0.09571 -0.00501 0.00120 0.05941 -0.10799 0.21038 0.02360 -0.09943 -0.25334 -0.07141 0.12755 0.00013 0.02302 0.01677 0.07554 0.09180 0.14763 -0.09220 0.04598 -0.14641 0.00614 0.00355 0.01542 0.01813 0.02786 -0.01991 0.01913 0.02249 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ 0.74124 1.22705 0.98046 1.00595 1.11746 0.90876 1.78828 1.80440 1.80106 0.21050 0.21018 0.20984 0.59115 0.77054 0.73720 0.33344 0.82302 0.73947 0.74124 1.22705 0.98046 1.00595 1.11745 0.90876 1.79618 1.79651 1.80107 0.21034 0.21033 0.20984 0.67902 0.68273 0.73725 0.57316 0.58323 0.73946 0.74124 1.22705 0.98046 1.00595 1.11744 0.90880 1.79651 1.79618 1.80105 0.21034 0.21034 0.20984 0.68268 0.67904 0.73710 0.58340 0.57330 0.73933 0.74124 1.22705 0.98046 1.00595 1.11745 0.90876 1.80441 1.78828 1.80106 0.21018 0.21050 0.20984 0.77059 0.59121 0.73724 0.82300 0.33336 0.73941 0.74124 1.22705 0.98046 1.00595 1.11746 0.90876 1.80441 1.78828 1.80106 0.21018 0.21050 0.20984 0.77060 0.59119 0.73717 0.82304 0.33342 0.73936 0.74124 1.22705 0.98046 1.00595 1.11745 0.90880 1.79651 1.79618 1.80105 0.21033 0.21034 0.20984 0.68279 0.67910 0.73712 0.58335 0.57325 0.73922 0.74124 1.22705 0.98046 1.00595 1.11745 0.90878 1.79617 1.79651 1.80106 0.21034 0.21033 0.20984 0.67895 0.68272 0.73720 0.57324 0.58327 0.73947 0.74124 1.22705 0.98046 1.00595 1.11745 0.90877 1.78828 1.80441 1.80106 0.21050 0.21018 0.20984 0.59114 0.77059 0.73716 0.33345 0.82308 0.73941 -0.0003 -0.0002 -0.0004 0.0005 -109.4902 -109.4938 -108.1794 0.0004 0.0004 0.0000 -0.4357 -0.4394 0.8751 0.0004 0.0004 0.0000 0.0013 -0.0035 -0.0001 -0.0039 -0.0029 0.0003 0.0006 -0.0019 -0.0015 0.0010 -1865.4768 -1865.3269 -300.4300 0.0070 0.0173 0.0077 -0.0045 0.0109 -0.0052 -621.7966 -349.1570 -349.1224 -0.0013 0.0086 -0.0027 0 0 0 0 0 0 0 0 256.52 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8SSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;;;;;;;; 0.000000 2.278578 0.000000 2.278694 3.681477 0.000000 3.683849 2.278661 4.938170 0.000000 3.683791 4.935864 2.278620 5.210392 0.000000 4.937602 3.681481 5.209344 2.278622 4.938126 0.000000 4.935374 5.203430 3.681440 4.935900 2.278608 3.681493 0.000000 5.209014 4.935368 4.937634 3.683752 3.683874 2.278616 2.278679 0.000000 0.5349640 0.5343798 0.2913848 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= 124 124 124 124 124 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 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= 3240 NPrTT= 13040 LenC2= 2457 LenP2D= 6448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.48D-02 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 120 120 120 120 120 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -3183.67328310537 -3183.71703336475 -0.043750259380 -3183.75223377655 -0.035200411805 -3183.75335380272 -0.001120026167 -3183.75336092703 -0.000007124305 -3183.75336114629 -0.000000219265 -3183.75363199749 -0.000270851200 -3183.75363240966 -0.000000412172 -3183.75363231645 0.000000093215 -3183.75363243745 -0.000000120998 -3183.75363244026 -0.000000002819 -3183.75363244049 -0.000000000223 -3183.75363244054 -0.000000000049 -3183.75363244 13 3.177693982782e+03 -1.001450709960e+04 2.428609573322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109050. IVT= 82790 IEndB= 82790 NGot= 4160749568 MDV= 4106164759 LenX= 4106164759 LenY= 4106143582 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05870238e-04 -8.28794885e-05 -1.48827777e-04 1 2 3 4 5 6 7 8 16 16 16 16 16 16 16 16 0.000710083 0.058952344 -0.068774880 -0.041298688 0.042173601 0.068827182 0.042066995 0.041287141 0.068762843 -0.059001269 0.000608042 -0.068845652 0.058962031 -0.000564059 -0.068813570 -0.042120552 -0.041304315 0.068856823 0.041218160 -0.042199131 0.068757904 -0.000536759 -0.058953622 -0.068770650 0.068856823 0.052320026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3183.88261899645 -3183.88267687007 -0.000057873617 -3183.88268061242 -0.000003742357 -3183.88267968326 0.000000929163 -3183.88268186272 -0.000002179464 -3183.88268186393 -0.000000001206 -3183.88268186467 -0.000000000739 -3183.88268186476 -0.000000000094 -3183.88268186477 -0.000000000010 -3183.88268186478 -0.000000000009 -3183.88268186 10 3.174909500661e+03 -9.752102089251e+03 2.299832740040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109050. IVT= 82790 IEndB= 82790 NGot= 4160749568 MDV= 4106164759 LenX= 4106164759 LenY= 4106143582 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= 10440 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 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -88.165461 -88.165459 -88.165457 -88.165455 -88.165438 -88.165435 -88.165434 -88.165428 -7.762491 -7.762487 -7.762485 -7.762471 -7.762466 -7.762436 -7.762432 -7.762408 -5.786392 -5.786385 -5.786384 -5.786369 -5.786358 -5.786355 -5.786354 -5.786350 -5.782594 -5.782591 -5.782590 -5.782586 -5.782565 -5.782561 -5.782557 -5.782551 -5.771182 -5.771173 -5.771172 -5.771163 -5.771153 -5.771145 -5.771140 -5.771133 -0.779721 -0.756487 -0.756483 -0.694532 -0.694464 -0.612725 -0.612721 -0.564143 -0.417159 -0.400678 -0.400656 -0.360378 -0.355624 -0.355497 -0.340613 -0.340552 -0.302741 -0.271030 -0.270946 -0.262103 -0.262044 -0.253879 -0.253781 -0.250930 -0.172869 -0.172792 -0.164144 -0.133982 -0.133793 -0.119980 -0.116443 -0.116413 0.320756 0.374244 0.374247 0.399195 0.407825 0.423618 0.423729 0.441877 0.442972 0.443027 0.462939 0.463078 0.478032 0.478204 0.502013 0.502135 0.514269 0.514367 0.525739 0.557495 0.574375 0.574390 0.582083 0.598841 0.598937 0.602927 0.602997 0.642120 0.683248 0.683353 0.734193 0.734316 4.944182 4.957827 4.957870 4.962238 4.962277 4.985867 4.986070 4.987585 5.007473 5.023239 5.040919 5.040980 5.048018 5.066385 5.066392 5.095389 5.095422 5.104245 5.104321 5.114348 5.114578 5.127157 5.127202 5.176270 7.014270 7.093498 7.093542 7.146384 7.217292 7.217341 7.221638 7.221919 191.198646 191.283021 191.283068 191.357231 191.423884 191.424197 191.430114 191.430169 121.096620 121.096667 121.096649 121.096677 121.096651 121.096626 121.096710 121.096676 18.397748 18.397768 18.397769 18.397803 18.397751 18.397856 18.397854 18.397944 17.457004 17.457260 17.457282 17.457907 17.458063 17.458118 17.458039 17.458032 17.464146 17.464138 17.464135 17.464135 17.464199 17.464373 17.464406 17.464564 17.478992 17.479263 17.479246 17.479475 17.479005 17.479248 17.479288 17.479451 2.241318 2.325086 2.325137 2.531413 2.531731 2.859617 2.859653 3.154114 1.903663 1.921874 1.921918 1.697441 2.048462 2.048417 1.891454 1.891577 1.760435 2.027051 2.027227 2.010608 2.010922 2.109481 2.109927 2.080685 2.528739 2.529143 2.530946 2.719035 2.719678 2.566270 2.612523 2.612655 2.919170 2.951868 2.951991 2.740011 2.890227 2.874015 2.874296 2.431251 2.859915 2.859974 2.649784 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AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8SSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000066348 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(S8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.52 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8SSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16796.inp" -scrdir="/scratch/" chk=000066348-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 000066348 1 2 3 4 5 6 7 8 32 32 32 32 32 32 32 32 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 0 0 0 0 0 0 0 0 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| 0.000139 0.000082 0.003296 0.001976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.4771897487 144 288 144 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 256.52 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8SSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;;;;;;;; 0.000000 2.278577 0.000000 2.278694 3.681477 0.000000 3.683848 2.278661 4.938170 0.000000 3.683791 4.935864 2.278620 5.210392 0.000000 4.937601 3.681481 5.209344 2.278622 4.938127 0.000000 4.935374 5.203430 3.681440 4.935901 2.278608 3.681493 0.000000 5.209013 4.935367 4.937634 3.683752 3.683874 2.278616 2.278679 0.000000 S8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 256.52 AuxInfo=1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4,5,6,7,8)/rA:8SSSSSSSS/rB:s1;s1;s2;s3;s4;s5;s6s7;/rC:;;;;;;;; 0.5349640 0.5343799 0.2913848 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= 3240 NPrTT= 13040 LenC2= 2457 LenP2D= 6448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.48D-02 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 120 120 120 120 120 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -3183.81562860042 -3183.83805628496 -0.022427684536 -3183.88259184024 -0.044535555277 -3183.88260958223 -0.000017741991 -3183.88258558203 0.000024000195 -3183.88262819060 -0.000042608572 -3183.88280658788 -0.000178397280 -3183.88280531899 0.000001268896 -3183.88280561217 -0.000000293187 -3183.88280683762 -0.000001225449 -3183.88280685565 -0.000000018031 -3183.88280685571 -0.000000000055 -3183.88280685577 -0.000000000056 -3183.88280685574 0.000000000024 -3183.88280686 14 3.174909461615e+03 -9.752102154784e+03 2.299832696564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56108986. IVT= 82726 IEndB= 82726 NGot= 939524096 MDV= 884939351 LenX= 884939351 LenY= 884918174 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56029256. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.90D-14 3.70D-09 XBig12= 1.51D+03 1.58D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.90D-14 3.70D-09 XBig12= 3.34D+02 5.33D+00. 24 vectors produced by pass 2 Test12= 1.90D-14 3.70D-09 XBig12= 9.86D+00 7.70D-01. 24 vectors produced by pass 3 Test12= 1.90D-14 3.70D-09 XBig12= 4.55D-02 4.98D-02. 24 vectors produced by pass 4 Test12= 1.90D-14 3.70D-09 XBig12= 7.42D-05 1.76D-03. 24 vectors produced by pass 5 Test12= 1.90D-14 3.70D-09 XBig12= 2.80D-07 1.06D-04. 8 vectors produced by pass 6 Test12= 1.90D-14 3.70D-09 XBig12= 5.92D-11 1.74D-06. 3 vectors produced by pass 7 Test12= 1.90D-14 3.70D-09 XBig12= 7.98D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 155 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.103 0.000 208.912 -0.003 0.003 84.698 754.198 0.003 753.197 -0.010 0.011 226.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT164S 2017-05-30T23:26:52.000+02:00 -88.16547 -88.16547 -88.16546 -88.16546 -88.16543 -88.16543 -88.16543 -88.16542 -7.76250 -7.76249 -7.76249 -7.76247 -7.76246 -7.76243 -7.76243 -7.76241 -5.78640 -5.78639 -5.78639 -5.78638 -5.78636 -5.78635 -5.78635 -5.78635 -5.78260 -5.78260 -5.78260 -5.78259 -5.78256 -5.78255 -5.78255 -5.78255 -5.77119 -5.77118 -5.77118 -5.77117 -5.77115 -5.77114 -5.77113 -5.77113 -0.77972 -0.75649 -0.75648 -0.69454 -0.69446 -0.61273 -0.61272 -0.56414 -0.41716 -0.40068 -0.40066 -0.36038 -0.35563 -0.35549 -0.34062 -0.34056 -0.30274 -0.27103 -0.27095 -0.26213 -0.26204 -0.25388 -0.25379 -0.25093 -0.17287 -0.17280 -0.16415 -0.13398 -0.13380 -0.11998 -0.11645 -0.11642 0.32078 0.37426 0.37426 0.39922 0.40784 0.42361 0.42375 0.44189 0.44299 0.44304 0.46294 0.46308 0.47803 0.47821 0.50199 0.50217 0.51426 0.51436 0.52574 0.55751 0.57438 0.57440 0.58209 0.59884 0.59894 0.60294 0.60301 0.64212 0.68314 0.68342 0.73417 0.73429 4.94419 4.95784 4.95788 4.96224 4.96231 4.98588 4.98608 4.98758 5.00749 5.02324 5.04092 5.04098 5.04803 5.06640 5.06640 5.09540 5.09542 5.10425 5.10432 5.11432 5.11460 5.12718 5.12722 5.17629 7.01428 7.09351 7.09356 7.14640 7.21731 7.21736 7.22164 7.22195 191.19865 191.28302 191.28307 191.35723 191.42388 191.42421 191.43012 191.43017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 S S S S S S S S 0.000016 -0.000005 -0.000025 0.000007 0.000019 -0.000014 -0.000011 0.000012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S S S S S S S 0.000016 -0.000005 -0.000025 0.000007 0.000019 -0.000014 -0.000011 0.000012 0.00000 1.95033925e-06 -9.69478134e-07 -1.26593142e-03 2.09103085e+02 3.40148946e-04 2.08912171e+02 -2.51708770e-03 2.60004307e-03 8.46975752e+01 -0.0022 -0.0013 0.0025 8.8190 12.9443 13.2170 59.3970 62.0018 104.1892 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 59.3969 62.0018 104.1892 105.2573 146.1178 146.1783 162.5971 170.6914 185.3007 185.5094 229.6177 308.3873 308.4748 381.4502 381.4587 381.4894 382.7412 385.6475 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 31.9721 0.0665 0.0724 0.2045 0.2087 0.4022 0.4025 0.4980 0.5488 0.6468 0.6483 0.9932 1.7915 1.7925 2.7409 2.7410 2.7415 2.7595 2.8016 0.0000 0.0000 0.0000 0.0000 2.8663 2.8832 0.0086 2.0230 0.0012 0.0009 0.0005 0.0001 0.0001 1.6866 1.3420 0.8051 0.0002 0.0000 16 16 16 16 16 16 16 16 0.11 0.04 0.12 -0.07 0.32 -0.34 -0.31 -0.07 0.34 0.04 -0.11 -0.12 -0.04 0.11 -0.12 0.31 0.07 0.34 0.07 -0.32 -0.34 -0.11 -0.04 0.12 0.19 0.26 0.34 -0.04 -0.12 0.11 0.12 -0.04 -0.11 0.26 -0.19 -0.34 -0.26 0.19 -0.34 -0.12 0.04 -0.11 0.04 0.12 0.11 -0.19 -0.26 0.34 0.07 0.31 -0.22 0.24 0.19 0.10 -0.19 0.24 -0.10 0.31 -0.07 0.22 -0.31 0.07 0.22 0.19 -0.24 -0.10 -0.24 -0.19 0.10 -0.07 -0.31 -0.22 0.29 -0.05 -0.12 0.17 -0.26 -0.23 0.26 0.17 0.23 -0.05 -0.29 0.12 0.05 0.29 0.12 -0.26 -0.17 0.23 -0.17 0.26 -0.23 -0.29 0.05 -0.12 -0.27 -0.03 -0.23 0.04 -0.28 0.32 -0.04 0.27 0.00 0.27 0.03 -0.22 0.27 0.03 0.22 -0.04 0.27 0.00 0.04 -0.28 -0.32 -0.27 -0.03 0.23 0.03 -0.27 -0.22 0.27 0.04 0.00 -0.28 -0.04 0.32 -0.03 0.27 0.23 -0.03 0.27 -0.23 -0.28 -0.04 -0.32 0.27 0.04 0.00 0.03 -0.27 0.22 0.19 0.23 0.15 -0.05 0.34 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-0.25 0.40 -0.31 0.11 -0.18 0.17 -0.27 0.19 0.07 0.06 0.06 -0.26 -0.11 -0.43 -0.07 0.01 -0.12 0.09 0.37 0.25 -0.12 0.13 0.20 0.31 -0.08 0.17 -0.19 -0.11 -0.33 -0.35 -0.01 0.35 0.28 -0.20 -0.35 -0.01 0.27 -0.01 0.20 0.35 -0.08 -0.01 -0.14 -0.11 -0.21 -0.07 0.32 -0.06 0.00 0.03 0.15 -0.21 -0.15 0.07 -0.25 0.20 0.33 0.13 0.13 -0.13 0.33 -0.12 -0.25 -0.07 -0.20 0.25 0.06 -0.21 0.13 -0.33 -0.13 -0.33 -0.13 0.13 -0.07 0.25 0.21 0.09 0.12 -0.32 -0.02 0.15 0.32 0.15 0.02 0.32 -0.12 0.09 -0.32 0.12 -0.09 -0.32 -0.15 -0.02 0.32 0.02 -0.15 0.32 -0.09 -0.12 -0.32 298.150 1.00000 1 2 3 4 5 6 7 8 16 16 16 16 16 16 16 16 31.97207 31.97207 31.97207 31.97207 31.97207 31.97207 31.97207 31.97207 255.77657 3373.57523 3377.26271 6193.67014 1.0 0.0 2.0E-5 0.0 1.0 -2.0E-5 -2.0E-5 2.0E-5 1.0 asymmetric 1 0.02567 0.02565 0.01398 0.53496 0.53438 0.29138 24442.7 85.46 89.21 149.90 151.44 210.23 210.32 233.94 245.59 266.61 266.91 330.37 443.70 443.83 548.82 548.83 548.88 550.68 554.86 0.009310 0.021886 0.022830 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