Gaussian 09 GINC-KIMIK2076 CBGUSER 000087012 EM64L-G09RevD.01 16-Jun-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 204.40069999999997 0 1 AuxInfo=1/0/N:7,1,2,3,4,5,6/E:(2,3)(4,5)(6,7)/rA:9SSSSSSCHH/rB:;s1;s2;s3;s4s5;s1s2;s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15733.inp" -scrdir="/scratch/" chk=000087012.chk nprocshared=4 mem=3GB #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 000087012 1 2 3 4 5 6 7 8 9 32 32 32 32 32 32 12 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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 1 1 2 2 3 4 5 7 7 3 7 4 7 5 6 6 8 9 2.0523 1.8117 2.0525 1.8116 2.0531 2.0531 2.0454 1.0948 1.0948 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 3 4 1 2 3 4 1 1 1 2 2 8 1 2 3 4 5 6 7 7 7 7 7 7 7 7 5 6 6 5 2 8 9 8 9 9 106.1599 106.1631 103.3713 103.3698 105.3783 105.3748 121.0604 107.122 107.3414 107.3387 107.1222 105.9552 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 7 3 3 3 7 4 4 4 1 2 3 1 1 1 1 2 2 2 2 3 4 5 3 7 7 7 4 7 7 7 5 6 6 5 2 8 9 6 1 8 9 6 5 4 -100.8248 43.2912 166.6291 -79.9473 -100.8148 43.2502 -79.9854 166.5922 85.9424 85.9538 -68.5424 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 42 100 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 9 9 9 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= 2485 NPrTT= 10300 LenC2= 2104 LenP2D= 5812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.14D-02 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.03474 0.05336 0.06429 0.07316 0.09439 0.09654 0.13046 0.14110 0.16520 0.17250 0.22008 0.24336 0.25000 0.25219 0.28605 0.28917 0.29197 0.29961 0.34265 0.34404 RFO step: Lambda=-2.58705878D-05 EMin= 2.54147793D-03 1 2 3 0.00451316 0.00001105 0.00000000 0.00001874 0.00001502 0.00001502 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 4.28227 3.56106 4.28229 3.56110 4.32762 4.32761 4.29792 2.08431 2.08431 1.84576 1.84579 1.76702 1.76702 1.81428 1.81427 2.12301 1.78553 1.91864 1.91863 1.78553 1.93322 -1.80327 0.78727 2.93346 -1.29522 -1.80323 0.78710 -1.29537 2.93331 1.48817 1.48820 -1.20380 0.00044 -0.00052 0.00043 -0.00053 0.00049 0.00049 -0.00065 0.00015 0.00015 -0.00036 -0.00037 -0.00040 -0.00040 0.00030 0.00030 0.00061 0.00019 -0.00027 -0.00027 0.00019 -0.00058 0.00019 0.00025 0.00045 -0.00023 0.00019 0.00025 -0.00023 0.00045 -0.00025 -0.00025 0.00001 0.00125 -0.00204 0.00125 -0.00204 0.00156 0.00156 0.00139 -0.00050 -0.00050 -0.00136 -0.00136 -0.00248 -0.00248 -0.00017 -0.00017 -0.00149 0.00080 -0.00030 -0.00030 0.00079 0.00061 -0.00326 0.00210 0.00142 0.00241 -0.00327 0.00214 0.00244 0.00145 -0.00049 -0.00050 0.00043 0.00142 -0.00164 0.00141 -0.00165 0.00187 0.00187 -0.00204 0.00069 0.00070 -0.00095 -0.00096 -0.00173 -0.00173 0.00290 0.00290 0.00411 0.00112 -0.00038 -0.00038 0.00111 -0.00689 0.00312 0.00126 0.00443 -0.00307 0.00310 0.00130 -0.00305 0.00446 -0.00277 -0.00276 0.00053 0.00267 -0.00368 0.00265 -0.00369 0.00343 0.00343 -0.00065 0.00020 0.00020 -0.00234 -0.00235 -0.00422 -0.00422 0.00272 0.00272 0.00257 0.00192 -0.00067 -0.00067 0.00190 -0.00628 -0.00013 0.00335 0.00583 -0.00067 -0.00015 0.00342 -0.00062 0.00590 -0.00328 -0.00329 0.00096 4.28494 3.55738 4.28495 3.55740 4.33104 4.33104 4.29727 2.08451 2.08451 1.84343 1.84344 1.76280 1.76280 1.81700 1.81699 2.12558 1.78744 1.91797 1.91796 1.78744 1.92694 -1.80340 0.79062 2.93929 -1.29589 -1.80337 0.79052 -1.29599 2.93921 1.48489 1.48491 -1.20284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000649 0.000370 0.008853 0.004516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.604115e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 2 2 3 4 5 7 7 3 7 4 7 5 6 6 8 9 2.2661 1.8844 2.2661 1.8845 2.2901 2.2901 2.2744 1.103 1.103 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 3 4 1 2 3 4 1 1 1 2 2 8 1 2 3 4 5 6 7 7 7 7 7 7 7 7 5 6 6 5 2 8 9 8 9 9 105.7545 105.756 101.243 101.2428 103.9507 103.95 121.6395 102.3033 109.9302 109.9296 102.3035 110.7651 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 7 3 3 3 7 4 4 4 1 2 1 1 1 1 2 2 2 2 3 4 3 7 7 7 4 7 7 7 5 6 5 2 8 9 6 1 8 9 6 5 -103.3198 45.1071 168.0749 -74.2105 -103.3173 45.0976 -74.2192 168.0663 85.2658 85.2676 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 204.40069999999997 AuxInfo=1/0/N:7,1,2,3,4,5,6/E:(2,3)(4,5)(6,7)/rA:9SSSSSSCHH/rB:;s1;s2;s3;s4s5;s1s2;s7;s7;/rC:;;;;;;;;; 0.000000 3.154437 0.000000 2.052264 3.584209 0.000000 3.583925 2.052456 3.846219 0.000000 3.221137 4.092161 2.053078 3.259665 0.000000 4.091947 3.221269 3.259726 2.053095 2.045353 0.000000 1.811678 1.811550 3.092501 3.092627 4.184714 4.184661 0.000000 2.376679 2.379577 4.038706 3.406073 4.933899 4.876466 1.094791 0.000000 2.379722 2.376560 3.405598 4.038759 4.876159 4.933525 1.094780 1.748154 0.000000 1.0892410 1.0802988 0.6245670 -88.13739 -9.97608 -7.75769 -7.75768 -7.75416 -7.75415 -7.74158 -7.74154 -5.78154 -5.78154 -5.77810 -5.77792 -5.77604 -5.77604 -5.77239 -5.77229 -5.76593 -5.76592 -5.76460 -5.76460 -5.76121 -5.76120 -5.75883 -5.75882 -5.74947 -5.74946 -0.86057 -0.81058 -0.80142 -0.69613 -0.69213 -0.56605 -0.56408 -0.44904 -0.43921 -0.43389 -0.41530 -0.37919 -0.35748 -0.35135 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117 118 119 120 121 122 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 -88.15277 -88.15277 -88.14844 -88.14844 -88.13740 -88.13739 -9.97608 -7.75769 -7.75768 -7.75416 -7.75415 -7.74158 -7.74154 -5.78154 -5.78154 -5.77810 -5.77792 -5.77604 -5.77604 -5.77239 -5.77229 -5.76593 -5.76592 -5.76460 -5.76460 -5.76121 -5.76120 -5.75883 -5.75882 -5.74947 -5.74946 -0.86057 -0.81058 -0.80142 -0.69613 -0.69213 -0.56605 -0.56408 -0.44904 -0.43921 -0.43389 -0.41530 -0.37919 -0.35748 -0.35135 -0.33072 -0.30313 -0.26203 -0.25502 -0.24867 -0.23761 -0.23295 -0.10859 -0.10644 -0.09051 -0.07015 -0.05534 -0.02477 0.04329 0.09892 0.13119 0.23096 0.23266 0.25441 0.33263 0.36467 0.42157 0.43051 0.43587 0.45122 0.45606 0.48032 0.48557 0.50713 0.52092 0.52984 0.53366 0.54405 0.54687 0.55408 0.57056 0.58503 0.60180 0.64991 0.66113 0.74506 0.75639 0.84556 0.89824 1.04214 1.04688 4.81423 4.87453 4.87479 4.89829 4.93105 5.02355 5.02634 5.05447 5.08009 5.09167 5.09527 5.11692 5.13464 5.17261 5.18835 5.24675 5.26625 5.33762 6.98501 7.23509 7.23671 7.24460 7.36259 7.40728 22.49856 191.17888 191.44899 191.45416 191.45948 191.59656 191.64996 -0.00002 -0.00002 0.00001 -0.00003 0.39538 0.02483 0.00000 -0.00005 0.00009 -0.00007 0.00013 -0.09610 -0.06242 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00052 0.00014 0.00000 0.00000 0.00000 0.00000 -0.00198 0.00001 -0.00007 -0.00001 0.00951 -0.01213 0.01364 -0.00114 -0.01763 -0.01435 0.00871 0.00041 0.00361 -0.00211 -0.00822 0.00152 -0.00474 0.00768 0.00591 -0.00243 0.00098 -0.00445 -0.00246 -0.00056 -0.00073 -0.00277 0.00188 0.00736 0.00402 -0.00189 -0.00769 -0.00694 0.00410 -0.00061 0.00092 -0.00086 -0.00197 0.00961 0.00697 0.00483 -0.00470 -0.00517 0.00119 -0.00544 -0.00654 -0.00682 0.00279 0.00234 0.00245 -0.00851 -0.00375 0.00460 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-0.00009 -0.00127 -0.00039 0.00100 0.00125 -0.00028 -0.00032 -0.00055 0.00138 0.00073 -0.00034 -0.01546 -0.00894 -0.02608 -0.01107 -0.00035 0.02842 -0.00784 -0.07522 -0.07075 0.02117 -0.02803 -0.04531 -0.07363 -0.00161 0.06002 0.05972 0.08572 -0.03385 -0.07192 0.01441 -0.10512 -0.13732 0.03433 -0.17628 -0.08642 -0.02941 -0.15777 -0.13164 -1.69231 1.71483 0.63942 0.68965 0.06526 0.45558 0.22150 -0.11545 -0.26550 -0.09205 -0.09849 -0.21274 -0.26433 0.21736 0.17974 0.16653 0.16707 0.28964 0.05335 0.18855 -0.09052 -0.05053 -0.35625 0.54770 -0.24835 -0.45809 -0.73208 -0.12610 -0.32452 -1.53447 -1.15726 -2.20534 0.02736 0.02748 0.09241 0.00277 0.06022 0.07257 -0.08285 0.11160 -0.10147 0.04437 -0.08507 0.01924 0.09129 -0.00963 0.00782 -0.07750 0.08794 0.05445 -0.09728 -0.09181 -0.08874 0.09802 0.02974 -0.02436 -0.20447 -0.01792 -0.02227 -0.01859 -0.01564 0.00488 -0.00422 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S 0.74114 1.22720 0.97901 1.00730 1.09761 0.86708 1.79620 1.79902 1.79961 0.21068 0.21087 0.21044 0.67587 0.70675 0.71527 0.53553 0.60360 0.67644 0.74114 1.22720 0.97901 1.00730 1.09760 0.86706 1.79620 1.79901 1.79961 0.21068 0.21088 0.21044 0.67594 0.70662 0.71530 0.53579 0.60326 0.67655 0.74121 1.22708 0.98019 1.00618 1.11184 0.92010 1.78860 1.80674 1.79835 0.21082 0.20968 0.21032 0.59026 0.80257 0.70083 0.37807 0.86881 0.67770 0.74121 1.22708 0.98020 1.00618 1.11184 0.92011 1.78860 1.80675 1.79835 0.21082 0.20968 0.21032 0.59018 0.80264 0.70075 0.37803 0.86896 0.67767 0.74123 1.22706 0.98040 1.00598 1.11520 0.90988 1.79792 1.79028 1.80558 0.21055 0.21073 0.20944 0.69403 0.60912 0.79299 0.64644 0.42168 0.83345 0.74123 1.22706 0.98040 1.00598 1.11520 0.90988 1.79792 1.79028 1.80558 0.21055 0.21073 0.20944 0.69402 0.60915 0.79296 0.64637 0.42179 0.83339 1.17426 0.81415 0.71404 0.88814 0.90360 0.82876 0.96866 0.19547 0.14054 0.27069 0.50358 0.15631 0.50358 0.15630 -2.2090 0.0007 -0.0003 2.2090 -81.1671 -91.3430 -88.2124 -0.0025 0.0007 -1.4941 5.7404 -4.4355 -1.3049 -0.0025 0.0007 -1.4941 -62.3958 0.0062 -0.0035 -8.5178 0.0075 -0.0019 -15.3775 0.0034 -0.0015 3.3176 -1113.7584 -1126.5563 -263.6297 -0.0272 -0.0100 -0.0093 7.2301 -0.0042 -2.5928 -392.6487 -224.8568 -228.5411 -11.3578 0.0045 -0.0064 0 0 0 0 0 0 0 0 0 204.40069999999997 AuxInfo=1/0/N:7,1,2,3,4,5,6/E:(2,3)(4,5)(6,7)/rA:9SSSSSSCHH/rB:;s1;s2;s3;s4s5;s1s2;s7;s7;/rC:;;;;;;;;; 0.000000 3.290573 0.000000 2.266078 3.815654 0.000000 3.815611 2.266093 4.212961 0.000000 3.521810 4.445461 2.290076 3.595607 0.000000 4.445445 3.521813 3.595631 2.290070 2.274362 0.000000 1.884430 1.884451 3.317390 3.317451 4.539499 4.539505 0.000000 2.377690 2.486900 4.242138 3.587708 5.246454 5.209386 1.102970 0.000000 2.486888 2.377710 3.587558 4.242172 5.209292 5.246378 1.102968 1.815407 0.000000 0.9338402 0.9005300 0.5334783 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= 112 112 112 112 112 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 2485 NPrTT= 10300 LenC2= 2056 LenP2D= 5696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.38D-02 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 110 110 110 110 110 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -2426.98031874577 -2427.00085516547 -0.020536419699 -2426.98160791809 0.019247247375 -2427.05107247297 -0.069464554878 -2427.06904454422 -0.017972071245 -2427.07071969417 -0.001675149951 -2427.07082537009 -0.000105675920 -2427.07084946179 -0.000024091706 -2427.07084990260 -0.000000440807 -2427.07116236840 -0.000312465801 -2427.07116251186 -0.000000143461 -2427.07116250693 0.000000004933 -2427.07116251571 -0.000000008783 -2427.07116251694 -0.000000001228 -2427.07116251696 -0.000000000021 -2427.07116251697 -0.000000000009 -2427.07116251699 -0.000000000022 -2427.07116252 17 2.422125118271e+03 -7.499912779208e+03 1.783671015697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29160192. IVT= 64684 IEndB= 64684 NGot= 402653184 MDV= 374437245 LenX= 374437245 LenY= 374421920 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69075925e-01 2.78172998e-04 -1.04413516e-04 1 2 3 4 5 6 7 8 9 16 16 16 16 16 16 6 1 1 -0.042603148 0.011773331 0.059726753 -0.042510017 -0.011823282 -0.059695347 -0.009180208 0.047593922 -0.078658180 -0.009243121 -0.047561478 0.078611713 0.065591907 0.043971832 0.051796368 0.065553212 -0.044003395 -0.051802100 -0.025438612 0.000031751 0.000021723 -0.001084112 0.004794274 0.009269757 -0.001085901 -0.004776955 -0.009270687 0.078658180 0.041632461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2427.14774536423 -2427.14819834024 -0.000452976011 -2427.14805164430 0.000146695947 -2427.14829945756 -0.000247813260 -2427.14832234289 -0.000022885334 -2427.14832377656 -0.000001433673 -2427.14856794079 -0.000244164224 -2427.14856810467 -0.000000163885 -2427.14856791077 0.000000193902 -2427.14856813325 -0.000000222482 -2427.14856813710 -0.000000003846 -2427.14856813731 -0.000000000214 -2427.14856813752 -0.000000000209 -2427.14856813751 0.000000000010 -2427.14856814 14 2.420276964007e+03 -7.359693082874e+03 1.715173219876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29160192. IVT= 64684 IEndB= 64684 NGot= 402653184 MDV= 374437245 LenX= 374437245 LenY= 374421920 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= 7503 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 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 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 -88.154085 -88.154084 -88.152041 -88.152040 -88.140536 -88.140533 -9.985369 -7.751054 -7.751053 -7.749217 -7.749185 -7.739308 -7.739280 -5.775068 -5.775067 -5.773152 -5.773137 -5.771819 -5.771814 -5.769628 -5.769616 -5.763752 -5.763745 -5.758859 -5.758856 -5.757980 -5.757974 -5.757506 -5.757505 -5.747958 -5.747953 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1.79836 1.79684 0.21190 0.21139 0.21197 0.65073 0.69147 0.66205 0.60565 0.61624 0.68829 0.74127 1.22701 0.98148 1.00637 1.12232 0.90992 1.78672 1.80586 1.79557 0.21333 0.21087 0.21231 0.52901 0.77722 0.64022 0.47821 0.89067 0.69617 0.74127 1.22701 0.98148 1.00637 1.12232 0.90992 1.78672 1.80586 1.79556 0.21333 0.21087 0.21231 0.52898 0.77726 0.64021 0.47816 0.89073 0.69615 0.74128 1.22699 0.98164 1.00629 1.12522 0.90450 1.79604 1.78821 1.80375 0.21243 0.21320 0.21108 0.64543 0.54690 0.74975 0.69053 0.51190 0.85286 0.74128 1.22699 0.98164 1.00629 1.12522 0.90450 1.79603 1.78821 1.80376 0.21243 0.21320 0.21108 0.64537 0.54694 0.74976 0.69043 0.51198 0.85288 1.17442 0.81420 0.71820 0.88666 0.86806 0.79705 0.95375 0.20134 0.15570 0.24767 0.50075 0.17725 0.50075 0.17725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 S S S S S S C H H 0.119060 0.119047 -0.024528 -0.024526 -0.008000 -0.008000 -0.817059 0.322001 0.322003 0.00000 -8.94789070e-01 2.04228958e-04 -5.54835172e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2743 0.0005 -0.0001 2.2743 -79.5328 -90.4293 -87.0329 -0.0023 0.0003 -1.6001 6.1322 -4.7643 -1.3679 -0.0023 0.0003 -1.6001 -70.5120 0.0043 0.0052 -10.4951 0.0087 0.0021 -19.7127 0.0038 0.0009 3.5620 -1302.4229 -1280.8640 -298.9695 -0.0088 -0.0245 0.0121 7.7629 -0.0200 1.3406 -449.7943 -260.6181 -252.3446 -3.8204 -0.0056 0.0007 0 -2427.1485681 3.209E-9 6.115E-4 4.5591359,-3.5421506,-1.0169853,-0.0016892,0.0002118,-1.1896277 C01 [X(C1H2S6)] -0.8947891 0.0002042 -0.0000555 @ -0.000699997 -0.000436169 0.000208792 -0.000698782 0.000437413 -0.000206975 -0.000147066 0.000524768 -0.000606719 -0.000151817 -0.000523914 0.000605138 0.000323300 -0.000901892 -0.000101694 0.000324542 0.000902564 0.000101343 0.002168475 -0.000002563 0.000001329 -0.000559182 -0.000074959 -0.000249791 -0.000559474 0.000074752 0.000248578 204.40069999999997 AuxInfo=1/0/N:7,1,2,3,4,5,6/E:(2,3)(4,5)(6,7)/rA:9SSSSSSCHH/rB:;s1;s2;s3;s4s5;s1s2;s7;s7;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000087012 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CH2S6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.40069999999997 0 1 AuxInfo=1/0/N:7,1,2,3,4,5,6/E:(2,3)(4,5)(6,7)/rA:9SSSSSSCHH/rB:;s1;s2;s3;s4s5;s1s2;s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18035.inp" -scrdir="/scratch/" chk=000087012-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 000087012 1 2 3 4 5 6 7 8 9 32 32 32 32 32 32 12 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 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| 0.002168 0.000607 0.013998 0.007597 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.394046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.0943372549 122 248 122 52 52 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 204.40069999999997 AuxInfo=1/0/N:7,1,2,3,4,5,6/E:(2,3)(4,5)(6,7)/rA:9SSSSSSCHH/rB:;s1;s2;s3;s4s5;s1s2;s7;s7;/rC:;;;;;;;;; 0.000000 3.290573 0.000000 2.266078 3.815653 0.000000 3.815611 2.266093 4.212961 0.000000 3.521809 4.445461 2.290076 3.595608 0.000000 4.445445 3.521813 3.595631 2.290070 2.274362 0.000000 1.884430 1.884451 3.317390 3.317451 4.539499 4.539505 0.000000 2.377689 2.486900 4.242137 3.587708 5.246454 5.209386 1.102970 0.000000 2.486888 2.377710 3.587557 4.242172 5.209291 5.246377 1.102968 1.815407 0.000000 CH2S6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 204.40069999999997 AuxInfo=1/0/N:7,1,2,3,4,5,6/E:(2,3)(4,5)(6,7)/rA:9SSSSSSCHH/rB:;s1;s2;s3;s4s5;s1s2;s7;s7;/rC:;;;;;;;;; 0.9338401 0.9005301 0.5334783 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= 2485 NPrTT= 10300 LenC2= 2056 LenP2D= 5696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.38D-02 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 110 110 110 110 110 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -2427.07172909629 -2427.09612450843 -0.024395412142 -2427.03810896046 0.058015547975 -2427.13165910135 -0.093550140894 -2427.14341211710 -0.011753015747 -2427.14714879136 -0.003736674259 -2427.14827336845 -0.001124577097 -2427.14832175897 -0.000048390513 -2427.14832249889 -0.000000739921 -2427.14857413047 -0.000251631579 -2427.14857431558 -0.000000185118 -2427.14857420975 0.000000105830 -2427.14857432571 -0.000000115960 -2427.14857432721 -0.000000001498 -2427.14857432757 -0.000000000355 -2427.14857432759 -0.000000000022 -2427.14857432758 0.000000000013 -2427.14857433 17 2.420276934390e+03 -7.359693018343e+03 1.715173172371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29160384. IVT= 64876 IEndB= 64876 NGot= 402653184 MDV= 374437053 LenX= 374437053 LenY= 374421728 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= 7503 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402652968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29097074. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.21D-14 3.33D-09 XBig12= 8.77D+02 1.40D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.21D-14 3.33D-09 XBig12= 3.72D+02 3.91D+00. 27 vectors produced by pass 2 Test12= 1.21D-14 3.33D-09 XBig12= 1.02D+01 8.22D-01. 27 vectors produced by pass 3 Test12= 1.21D-14 3.33D-09 XBig12= 4.15D-02 3.77D-02. 27 vectors produced by pass 4 Test12= 1.21D-14 3.33D-09 XBig12= 3.47D-05 9.63D-04. 16 vectors produced by pass 5 Test12= 1.21D-14 3.33D-09 XBig12= 1.71D-08 2.22D-05. 3 vectors produced by pass 6 Test12= 1.21D-14 3.33D-09 XBig12= 2.40D-12 3.30D-07. 1 vectors produced by pass 7 Test12= 1.21D-14 3.33D-09 XBig12= 4.99D-16 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 155 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.930 0.000 132.965 0.000 2.228 75.653 505.725 0.002 381.548 -0.001 22.473 195.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT144.900S 2017-06-16T17:22:19.000+02:00 -88.15409 -88.15409 -88.15204 -88.15204 -88.14054 -88.14053 -9.98537 -7.75106 -7.75105 -7.74922 -7.74919 -7.73931 -7.73928 -5.77507 -5.77507 -5.77315 -5.77314 -5.77182 -5.77182 -5.76963 -5.76962 -5.76375 -5.76374 -5.75886 -5.75886 -5.75798 -5.75797 -5.75751 -5.75750 -5.74796 -5.74795 -0.78338 -0.74594 -0.73795 -0.65971 -0.65940 -0.57509 -0.55935 -0.44615 -0.39947 -0.39641 -0.38779 -0.34890 -0.34718 -0.33974 -0.31285 -0.28069 -0.25365 -0.25196 -0.24251 -0.23711 -0.23083 -0.14803 -0.14618 -0.13372 -0.12066 -0.10928 -0.04792 0.01446 0.09065 0.13595 0.23174 0.23558 0.26033 0.34549 0.40004 0.41729 0.41967 0.43139 0.44691 0.45313 0.48106 0.49588 0.52136 0.53007 0.53763 0.55210 0.55860 0.57215 0.57461 0.58201 0.60177 0.60404 0.63493 0.65128 0.71680 0.75825 0.81385 0.87296 1.00796 1.05400 4.96501 4.98573 4.99337 5.00722 5.01813 5.03564 5.03862 5.05952 5.06556 5.08668 5.09009 5.10758 5.11558 5.12465 5.13098 5.14765 5.14888 5.18256 7.05087 7.16961 7.19707 7.20560 7.26811 7.33211 22.47385 191.23782 191.37802 191.40123 191.40287 191.48468 191.55144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 S S S S S S C H H 0.119058 0.119047 -0.024533 -0.024531 -0.007995 -0.007996 -0.817049 0.321999 0.322001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S S S S S C 0.119058 0.119047 -0.024533 -0.024531 -0.007995 -0.007996 -0.173049 0.00000 8.94776346e-01 -2.38761081e-05 -1.32431088e-05 1.56930433e+02 4.32728255e-04 1.32964867e+02 -2.64674300e-04 2.22807761e+00 7.56532200e+01 -14.6538 -0.0021 0.0020 0.0023 11.0028 14.1421 51.7106 98.9290 121.8971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6576 98.9055 121.8869 137.8980 170.0314 189.2492 216.7351 275.3306 321.3330 336.7865 386.4480 392.6254 406.4380 570.3857 656.3131 794.8395 1126.9661 1199.6674 1379.6268 3023.1597 3114.4435 5.3306 27.6254 21.5092 24.7136 4.6790 29.5912 14.1847 31.9335 17.0281 27.5440 31.1663 25.6578 27.1375 7.5496 6.7198 1.5200 1.0236 1.1003 1.0696 1.0528 1.1101 0.0084 0.1592 0.1883 0.2769 0.0797 0.6244 0.3926 1.4263 1.0359 1.8407 2.7423 2.3304 2.6412 1.4472 1.7054 0.5658 0.7659 0.9330 1.1995 5.6693 6.3443 2.2991 0.1192 0.5345 0.0280 5.5609 1.0400 0.2901 1.9341 0.1757 0.7445 5.9038 1.3461 2.4902 0.2376 6.6406 8.6590 0.0347 0.2153 5.4146 0.9173 2.3849 16 16 16 16 16 16 6 1 1 -0.05 0.15 0.04 0.05 0.15 0.04 -0.04 -0.11 0.08 0.04 -0.11 0.08 -0.06 -0.02 -0.05 0.06 -0.02 -0.05 0.00 -0.09 -0.28 0.35 -0.21 -0.49 -0.35 -0.21 -0.49 -0.17 0.27 0.33 -0.17 -0.27 -0.33 0.23 0.16 -0.08 0.23 -0.16 0.08 -0.05 -0.11 -0.34 -0.05 0.11 0.34 -0.04 0.00 0.00 -0.04 0.24 -0.10 -0.04 -0.24 0.10 0.35 -0.17 -0.02 -0.35 -0.17 -0.02 0.12 -0.07 0.25 -0.12 -0.07 0.25 0.00 0.24 -0.18 0.00 0.24 -0.18 0.00 -0.03 -0.19 0.17 0.06 -0.35 -0.17 0.06 -0.35 0.23 0.04 -0.01 0.23 -0.04 0.01 -0.07 0.48 0.12 -0.07 -0.48 -0.12 -0.23 -0.02 0.10 -0.23 0.02 -0.10 0.30 0.00 0.00 0.30 0.02 -0.01 0.29 -0.02 0.01 -0.02 -0.03 0.09 0.02 -0.03 0.09 0.07 0.07 -0.07 -0.07 0.07 -0.07 0.14 0.02 0.02 -0.14 0.03 0.02 0.00 -0.24 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