Gaussian 09 GINC-KIMIK2132 CBGUSER 000069392 EM64L-G09RevD.01 3-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 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13OCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26659.inp" -scrdir="/scratch/" chk=000069392.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 000069392 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 3 3 4 4 4 5 5 2 4 3 6 7 5 8 9 10 11 12 13 1.4205 1.4215 1.4928 1.0966 1.0961 1.3376 1.0868 1.0944 1.0933 1.0942 1.0846 1.0844 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 1 3 3 6 2 2 5 1 1 1 9 9 10 3 3 12 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 4 3 6 7 6 7 7 5 8 8 9 10 11 10 11 11 12 13 13 111.5604 108.7432 109.6351 109.6315 111.2793 108.9965 108.5375 123.9542 117.3942 118.6509 110.5226 108.3448 110.5276 108.6134 110.1723 108.5959 120.4119 121.5822 118.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4 4 4 2 2 2 1 1 6 6 7 7 2 2 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 5 5 5 5 3 6 7 9 10 11 5 8 5 8 5 8 12 13 12 13 -179.9986 -58.1309 60.924 -60.8261 -179.7196 61.4054 120.1424 -60.1628 -0.7191 178.9757 -120.3833 59.3115 179.8568 -0.1772 0.1656 -179.8685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 57 100 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1067 LenP2D= 4141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.27D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.01217 0.01407 0.01799 0.02948 0.03255 0.06652 0.06932 0.10541 0.10594 0.11191 0.13889 0.15262 0.15873 0.16001 0.16006 0.16276 0.16870 0.21983 0.22538 0.23062 0.32945 0.34104 0.34202 0.34319 0.34605 0.35036 0.35357 0.35429 0.37121 0.40552 0.42923 0.60228 RFO step: Lambda=-3.29105289D-07. 1 2 3 0.00275563 0.00000648 0.00000000 0.00000474 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.78259 2.76153 2.84708 2.10168 2.10915 2.56134 2.07606 2.10113 2.08127 2.10017 2.07009 2.07344 1.95323 1.88253 1.93286 1.90236 1.93845 1.92271 1.88491 2.17453 2.00519 2.10327 1.94778 1.85421 1.94996 1.90813 1.89644 1.90648 2.12040 2.12524 2.03755 3.05747 -1.10119 0.97006 -1.04269 -3.12107 1.08452 2.31476 -0.84758 0.19370 -2.96864 -1.89395 1.22690 3.10422 -0.03824 -0.01553 3.12520 -0.00022 -0.00010 0.00004 0.00012 0.00013 -0.00003 0.00004 0.00011 0.00001 0.00009 0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00004 -0.00007 0.00000 0.00006 0.00002 -0.00004 0.00001 0.00004 -0.00007 0.00005 0.00003 0.00000 -0.00002 0.00003 0.00005 0.00002 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00115 -0.00071 0.00036 0.00042 0.00047 -0.00004 0.00017 0.00032 0.00027 0.00029 0.00013 0.00011 0.00057 0.00021 0.00046 0.00040 -0.00011 -0.00023 -0.00072 -0.00001 -0.00001 0.00002 -0.00004 0.00056 -0.00006 0.00008 -0.00067 0.00017 -0.00018 0.00012 0.00006 0.00227 0.00256 0.00220 0.00043 0.00001 -0.00050 0.00290 0.00292 0.00226 0.00228 0.00338 0.00340 0.00001 0.00001 -0.00001 -0.00001 -0.00019 0.00004 -0.00011 0.00000 0.00003 0.00001 -0.00008 0.00006 -0.00030 0.00003 -0.00004 -0.00002 -0.00026 -0.00006 0.00020 0.00004 -0.00006 0.00008 -0.00020 -0.00012 -0.00020 0.00033 0.00032 -0.00056 0.00022 0.00005 -0.00012 0.00009 0.00023 -0.00005 -0.00018 0.00187 0.00188 0.00178 -0.00041 -0.00031 -0.00019 0.00119 0.00128 0.00101 0.00111 0.00125 0.00134 0.00030 -0.00069 0.00020 -0.00078 -0.00134 -0.00066 0.00024 0.00043 0.00049 -0.00002 0.00008 0.00038 -0.00003 0.00033 0.00009 0.00009 0.00031 0.00016 0.00066 0.00044 -0.00017 -0.00015 -0.00092 -0.00013 -0.00021 0.00035 0.00028 0.00000 0.00016 0.00013 -0.00079 0.00025 0.00005 0.00006 -0.00011 0.00414 0.00444 0.00398 0.00002 -0.00029 -0.00069 0.00409 0.00420 0.00328 0.00339 0.00463 0.00474 0.00030 -0.00068 0.00019 -0.00079 2.78125 2.76087 2.84732 2.10211 2.10964 2.56131 2.07614 2.10151 2.08124 2.10050 2.07017 2.07353 1.95354 1.88268 1.93352 1.90280 1.93829 1.92256 1.88399 2.17440 2.00499 2.10362 1.94806 1.85420 1.95013 1.90826 1.89565 1.90673 2.12044 2.12530 2.03744 3.06161 -1.09675 0.97403 -1.04267 -3.12136 1.08383 2.31885 -0.84338 0.19698 -2.96525 -1.88932 1.23164 3.10452 -0.03892 -0.01534 3.12441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000057 0.007068 0.002755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.674930e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 3 3 4 4 4 5 5 2 4 3 6 7 5 8 9 10 11 12 13 1.4725 1.4613 1.5066 1.1122 1.1161 1.3554 1.0986 1.1119 1.1014 1.1114 1.0954 1.0972 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 1 3 3 6 2 2 5 1 1 1 9 9 10 3 3 12 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 4 3 6 7 6 7 7 5 8 8 9 10 11 10 11 11 12 13 13 111.9119 107.8609 110.7447 108.9971 111.0653 110.1632 107.9972 124.5914 114.8892 120.5087 111.5996 106.2382 111.7248 109.3277 108.6581 109.2331 121.4899 121.7673 116.7428 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 4 4 4 2 2 2 1 1 6 6 7 7 2 2 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 5 5 5 3 6 7 9 10 11 5 8 5 8 5 8 12 13 12 175.1804 -63.0933 55.5801 -59.7416 -178.8242 62.1385 132.6259 -48.5629 11.0984 -170.0904 -108.5151 70.2961 177.8587 -2.1909 -0.8896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13OCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.420457 0.000000 2.368276 1.492764 0.000000 1.421487 2.349965 3.654056 0.000000 3.436424 2.499566 1.337566 4.663854 0.000000 2.065665 1.096566 2.149169 2.591287 2.639287 0.000000 2.065227 1.096052 2.120104 2.613050 3.195392 1.779891 0.000000 2.729048 2.214137 1.086805 4.067429 2.089072 3.108475 2.550481 0.000000 2.075874 2.625149 3.992330 1.094446 5.111723 2.970833 2.408630 4.301310 0.000000 2.047962 3.285859 4.415931 1.093285 5.433289 3.587411 3.599838 4.686691 1.776771 0.000000 2.075774 2.629691 3.995140 1.094237 4.766312 2.389837 3.012239 4.638844 1.794749 1.776405 0.000000 4.311518 3.482082 2.105757 5.621493 1.084607 3.720401 4.097025 2.407772 6.065215 6.319549 5.795297 0.000000 3.752390 2.757244 2.117631 4.776679 1.084423 2.438447 3.504933 3.068147 5.280658 5.600946 4.627501 1.859280 0.000000 20.9440231 2.3281968 2.2935499 -0.95101 -0.71843 -0.64334 -0.57858 -0.50417 -0.44075 -0.43291 -0.41513 -0.38799 -0.36186 -0.33557 -0.30748 -0.26009 -0.23533 -0.19973 -0.02654 0.07612 0.10435 0.12156 0.13164 0.13742 0.16044 0.18205 0.18706 0.18758 0.21002 0.23539 0.23748 0.25228 0.29568 0.30057 0.31930 0.33822 0.34539 0.37194 0.38740 0.40052 0.43995 0.55395 0.58403 0.62113 0.75160 0.84114 0.85523 0.85831 0.93815 0.94008 1.00113 1.02317 1.05463 1.11707 1.17291 1.18439 1.24076 1.35116 1.71214 22.38943 22.52390 22.58182 22.69750 41.53092 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 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 -18.75468 -9.93811 -9.92849 -9.90046 -9.89118 -0.95101 -0.71843 -0.64334 -0.57858 -0.50417 -0.44075 -0.43291 -0.41513 -0.38799 -0.36186 -0.33557 -0.30748 -0.26009 -0.23533 -0.19973 -0.02654 0.07612 0.10435 0.12156 0.13164 0.13742 0.16044 0.18205 0.18706 0.18758 0.21002 0.23539 0.23748 0.25228 0.29568 0.30057 0.31930 0.33822 0.34539 0.37194 0.38740 0.40052 0.43995 0.55395 0.58403 0.62113 0.75160 0.84114 0.85523 0.85831 0.93815 0.94008 1.00113 1.02317 1.05463 1.11707 1.17291 1.18439 1.24076 1.35116 1.71214 22.38943 22.52390 22.58182 22.69750 41.53092 0.58056 0.00000 -0.00001 0.00000 0.00000 -0.12170 0.01720 0.00999 0.05398 -0.01547 0.01036 -0.00280 -0.01328 -0.00366 0.00419 0.00643 -0.00726 -0.04414 0.00429 -0.00061 -0.02363 -0.04510 0.02081 0.02180 0.00573 0.02165 0.00080 -0.00588 -0.00519 0.00197 0.00124 0.00188 -0.00814 -0.00033 -0.01073 -0.00933 -0.00429 -0.01019 -0.03003 -0.00792 -0.01465 0.01351 0.00350 -0.00184 0.01001 -0.03079 0.01540 0.00331 0.00642 -0.00792 -0.01149 0.01211 -0.00967 -0.01049 -0.01408 0.00927 -0.02799 0.00531 0.01318 0.02071 0.14377 -0.00114 -0.00111 -0.00182 -0.00068 -1.73067 0.45926 0.00001 -0.00001 0.00001 -0.00001 -0.16165 0.02295 0.01334 0.07235 -0.02078 0.01387 -0.00370 -0.01771 -0.00484 0.00561 0.00864 -0.00972 -0.05909 0.00573 -0.00080 -0.03170 -0.06009 0.02713 0.02802 0.00747 0.02806 0.00133 -0.00726 -0.00688 0.00256 0.00171 0.00264 -0.01113 -0.00077 -0.01508 -0.01295 -0.00621 -0.01447 -0.04308 -0.01220 -0.02199 0.01943 0.00530 -0.00413 0.01362 -0.04371 0.02008 0.00509 0.01021 -0.01219 -0.01987 0.01967 -0.01527 -0.01589 -0.02261 0.01487 -0.04476 0.00816 0.02167 0.03356 0.24206 0.00034 0.00047 0.00046 0.00011 1.88653 0.00884 0.00004 0.00031 -0.00009 0.00010 0.46381 -0.06679 -0.03838 -0.21540 0.06286 -0.04096 0.01009 0.05098 0.01350 -0.01715 -0.02606 0.02838 0.17409 -0.01575 0.00205 0.09157 0.16337 -0.05683 -0.04812 -0.01526 -0.05430 -0.01092 0.00464 0.01671 -0.00496 -0.00526 -0.01122 0.03781 0.01163 0.06025 0.04656 0.03060 0.06140 0.19348 0.07501 0.12269 -0.08596 -0.03296 0.06148 -0.03555 0.17074 -0.03237 -0.01796 -0.08479 0.07018 0.17931 -0.14034 0.10459 0.09045 0.16228 -0.10494 0.31438 -0.04846 -0.16704 -0.24815 -2.14182 -0.00262 -0.01250 0.00513 0.00642 -0.46174 -0.00713 0.00107 0.00001 -0.00013 -0.00036 0.37654 -0.06948 -0.04696 -0.23390 0.06389 -0.05479 0.01650 0.07073 0.01683 -0.01397 -0.03793 0.04298 0.25685 -0.05521 0.00619 0.26903 0.69810 -0.45001 -0.56242 -0.14010 -0.54526 0.07025 0.23943 0.10500 -0.05219 -0.03050 0.02815 0.04353 -0.13324 0.04695 0.07101 -0.07204 -0.00277 -0.05007 -0.23041 -0.27415 -0.01076 0.21063 -0.40521 -0.32284 0.49198 -0.47443 -0.38860 0.55634 0.06477 -0.57500 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0.02122 0.02647 -0.02560 0.06511 0.05517 0.01718 0.04992 -0.04873 0.00515 0.06720 0.04518 -0.11682 0.05647 -0.06240 -0.00613 -0.13215 0.02607 0.03820 0.00535 0.07689 -0.06256 0.07800 -0.05482 -0.11891 -0.02870 -0.00427 -0.02880 -0.08069 0.18924 0.21027 -0.20951 -0.07749 0.36749 -0.33240 0.37480 0.02781 -1.06628 0.62411 0.61018 -0.08168 0.02403 -0.00193 0.00105 -0.00818 -0.00006 0.00000 0.00179 -0.00021 -0.00092 0.00088 -0.00243 0.00611 0.02712 -0.02954 -0.06228 0.00609 0.00483 0.05631 0.00518 0.08281 0.03386 -0.13796 0.03946 0.00744 0.00355 0.01412 0.05678 0.13971 -0.72274 0.43486 0.33824 0.16291 0.35914 -0.66847 0.11912 0.57221 0.47051 -1.23952 0.56094 -0.68167 -0.03473 -1.68862 -0.16935 0.52294 0.54047 1.16274 -0.62583 -0.05057 -2.93550 0.44724 -0.94111 0.05926 -0.16110 0.34827 -0.84634 -0.54287 0.40307 0.41062 -0.32140 0.66842 -0.81962 -0.17740 2.40411 -1.30814 -2.77968 0.24525 -0.03380 -0.00891 -0.06024 0.07098 -0.00326 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13231 0.85946 0.94262 0.88681 0.96191 1.13172 1.35345 0.13443 0.37394 0.46961 1.17434 0.81419 0.75101 0.60998 0.82935 0.83964 0.96371 0.04568 0.10150 0.20285 1.17446 0.81412 0.76750 0.42068 0.89653 0.80901 0.88646 -0.00003 0.15637 0.12417 1.17430 0.81434 0.75120 0.64159 0.77463 0.93280 0.95764 0.08431 0.19562 0.18139 1.17445 0.81427 0.76021 0.55347 0.92792 0.81848 0.87639 0.16771 0.27430 0.20042 0.52103 0.28404 0.52030 0.28867 0.51911 0.24694 0.51967 0.27985 0.51791 0.24534 0.51986 0.28020 0.51793 0.25947 0.51826 0.25822 -0.4869 -1.6300 -0.0234 1.7014 -26.8262 -32.9835 -30.6595 2.1681 -0.2308 -1.3527 3.3302 -2.8271 -0.5031 2.1681 -0.2308 -1.3527 -3.8834 4.0270 -1.8110 0.4472 5.8439 2.2676 1.5043 -0.0062 -0.8914 -3.3810 -565.6783 -74.7951 -68.6267 0.0286 0.4648 -6.7548 1.8909 -0.7563 -0.3645 -115.4077 -113.9954 -22.0656 -2.7934 -1.0007 -0.9166 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13OCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.472483 0.000000 2.408090 1.506608 0.000000 1.461339 2.430994 3.730818 0.000000 3.573195 2.534880 1.355401 4.844526 0.000000 2.136639 1.112162 2.170551 2.731332 2.685056 0.000000 2.117514 1.116112 2.162131 2.646536 3.188274 1.802681 0.000000 2.639694 2.206806 1.098603 4.015409 2.134462 3.117493 2.631849 0.000000 2.137291 2.714546 4.061792 1.111870 5.239755 3.126451 2.446079 4.273276 0.000000 2.061219 3.354075 4.467169 1.101363 5.613334 3.715676 3.637648 4.575468 1.805506 0.000000 2.138442 2.735138 4.128396 1.111362 5.025285 2.564735 3.046430 4.651893 1.806108 1.804033 0.000000 4.445323 3.531444 2.142017 5.798429 1.095444 3.776640 4.116219 2.485404 6.189334 6.491151 6.054924 0.000000 3.956031 2.805583 2.146368 5.038423 1.097216 2.498622 3.465846 3.120209 5.464956 5.886467 4.977789 1.866975 0.000000 22.0914612 2.2039322 2.1398144 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1064 LenP2D= 4118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.54D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.976352055654 -232.012896910872 -0.036544855218 -232.076874078107 -0.063977167234 -232.080172064395 -0.003297986289 -232.081752300312 -0.001580235916 -232.081795523336 -0.000043223024 -232.081799612646 -0.000004089310 -232.081822308728 -0.000022696082 -232.081822332871 -0.000000024143 -232.081822334378 -0.000000001507 -232.081822338259 -0.000000003880 -232.081822338486 -0.000000000227 -232.081822338498 -0.000000000012 -232.081822338499 -0.000000000002 -232.081822338 14 2.312857018874e+02 -8.878898028795e+02 2.513385658608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91565436e-01 -6.41310858e-01 -9.20692919e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.001652747 0.031087318 -0.001281930 0.014063807 -0.005005377 -0.002760447 -0.004739616 0.000973206 -0.004185114 -0.012207203 0.002186461 0.001089359 0.010172187 -0.000840414 0.005187716 0.003552863 -0.008287071 0.007900883 -0.003404864 -0.010225632 -0.009334735 -0.003541216 0.004716154 -0.006659656 -0.005654861 -0.009214388 -0.006723769 -0.002538097 0.005242467 0.000295337 -0.002972218 -0.008780729 0.008605449 0.007828440 0.002122769 0.000414616 0.001093525 -0.003974764 0.007452291 0.031087318 0.007924319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -232.086769549241 -232.086822629189 -0.000053079948 -232.086819560655 0.000003068534 -232.086823840822 -0.000004280167 -232.086823885137 -0.000000044315 -232.086823910577 -0.000000025440 -232.086823910837 -0.000000000260 -232.086823910857 -0.000000000020 -232.086823910860 -0.000000000003 -232.086823911 9 2.309006646411e+02 -8.802668893146e+02 2.478046681008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 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 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 -18.758380 -9.944430 -9.933470 -9.906472 -9.896318 -0.926115 -0.712078 -0.635708 -0.577675 -0.502371 -0.433202 -0.420736 -0.405159 -0.383092 -0.360323 -0.336478 -0.306554 -0.263161 -0.232605 -0.199998 -0.031165 0.062691 0.096302 0.111084 0.126994 0.134711 0.151865 0.172471 0.178157 0.181737 0.198656 0.232221 0.241840 0.252169 0.288052 0.296198 0.316833 0.325207 0.333624 0.369873 0.382025 0.398696 0.429017 0.543326 0.561159 0.617501 0.747303 0.825689 0.848624 0.862859 0.930104 0.952691 0.989196 1.010330 1.054970 1.102056 1.160649 1.179762 1.215052 1.334637 1.688982 22.380402 22.510098 22.574195 22.680240 41.516217 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-1.03731 0.18168 -0.41949 -0.56661 0.20968 -0.45691 -3.01304 -0.13552 1.12382 -0.14081 -0.50249 0.12463 0.59993 0.46879 0.17523 0.12843 -0.97222 0.80874 -0.11855 2.50434 -0.78643 0.02170 -2.42901 -0.04581 -0.08474 0.01234 0.08116 0.04683 -0.01022 0.00001 -0.00023 -0.00002 -0.00020 -0.00036 0.00168 0.05819 0.06584 -0.05747 -0.13658 -0.01190 0.03946 -0.14145 -0.01576 0.13760 0.07284 -0.16343 0.02038 -0.00370 0.00864 0.00255 0.01253 0.02082 0.00814 -0.09905 -0.03163 -0.00699 0.04951 -0.00829 -0.02884 0.08120 -0.10743 -0.03888 0.06361 -0.02860 0.01225 -0.11448 0.04521 -0.09300 0.04464 0.04254 -0.05537 -0.07759 0.05042 -0.14604 0.00733 0.01356 0.07712 -0.06562 -0.23216 -0.22561 0.03422 0.17969 0.44928 -0.23748 -0.29375 0.40289 -0.93544 0.79664 -0.45404 -0.07064 0.02365 -0.00258 0.00122 -0.00720 0.00016 -0.00013 0.00172 -0.00021 -0.00084 0.00114 -0.00093 0.00389 0.02667 -0.02980 -0.06415 0.00465 0.01345 -0.06775 -0.00567 0.08155 0.04285 -0.14503 0.03680 -0.00012 0.00039 0.01999 0.07814 0.16013 -0.45101 -0.77789 -0.31424 -0.08054 0.40130 -0.07732 -0.58909 0.70033 -1.14409 -0.45612 0.51873 -0.42326 0.00942 -1.35092 0.90645 -0.88183 0.52037 0.92951 -0.50933 0.28693 2.80537 -0.27952 -0.93083 0.08367 -0.14921 0.23579 0.94399 0.50542 -0.02747 -0.53060 -0.51722 0.44621 0.68891 -1.05725 2.02871 -1.75647 2.38469 0.32525 -0.04173 -0.00730 -0.05408 0.07496 0.00692 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13243 0.85936 0.94854 0.90988 0.93553 1.10645 1.35775 0.15595 0.38252 0.48683 1.17443 0.81421 0.74855 0.63286 0.80791 0.82965 0.95218 0.04814 0.10581 0.20357 1.17450 0.81416 0.76756 0.43604 0.89458 0.82360 0.85246 -0.01201 0.14435 0.15061 1.17437 0.81436 0.74878 0.65793 0.75399 0.92600 0.94848 0.08440 0.19616 0.19301 1.17447 0.81432 0.75736 0.57046 0.92583 0.83043 0.84934 0.15447 0.26503 0.21719 0.51349 0.28719 0.51092 0.29754 0.51276 0.25349 0.51222 0.28857 0.51399 0.25107 0.51263 0.28677 0.51284 0.26739 0.51267 0.27165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.275239 -0.317316 -0.045854 -0.497488 -0.558893 0.199320 0.191532 0.233745 0.199206 0.234939 0.200604 0.219764 0.215680 0.00000 -1.95599455e-01 -6.82342504e-01 -1.96218927e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4972 -1.7343 -0.0499 1.8049 -26.4792 -32.6546 -31.3160 2.0566 0.0246 -1.6448 3.6707 -2.5046 -1.1661 2.0566 0.0246 -1.6448 -4.3934 3.3697 -2.3863 0.5636 4.5386 1.9389 0.7651 -0.4031 -1.4287 -3.6020 -598.0081 -77.6300 -63.7702 -0.1399 0.3353 -5.0739 3.1057 -2.2754 1.2579 -121.9967 -122.0238 -21.1466 -4.3238 -1.0063 -0.4189 0 -232.0868239 2.864E-9 9.466E-5 2.7290979,-1.8621401,-0.8669578,1.5290512,0.0182823,-1.2228992 C01 [X(C4H8O1)] -0.1955995 -0.6823425 -0.0196219 @ 0.000071213 -0.000156107 -0.000090435 -0.000197054 0.000333949 0.000086333 0.000104441 0.000025318 -0.000002595 0.000090909 0.000215475 0.000039560 -0.000081148 -0.000039543 -0.000069749 0.000000112 -0.000118019 0.000067492 -0.000010848 -0.000113965 -0.000067582 -0.000032090 0.000027776 -0.000019521 -0.000018894 -0.000115119 -0.000043623 0.000029261 0.000037238 -0.000012671 0.000003323 -0.000101794 0.000045398 0.000037399 0.000011895 0.000015779 0.000003375 -0.000007102 0.000051614 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13OCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069392 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13OCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25926.inp" -scrdir="/scratch/" chk=000069392-Freq.chk nprocshared=8 mem=31GB #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 000069392 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000098 0.015836 0.005697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.387641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 169.4747222466 66 152 66 20 20 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13OCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.472483 0.000000 2.408090 1.506608 0.000000 1.461339 2.430994 3.730818 0.000000 3.573195 2.534880 1.355401 4.844526 0.000000 2.136639 1.112161 2.170550 2.731332 2.685055 0.000000 2.117514 1.116112 2.162130 2.646537 3.188274 1.802680 0.000000 2.639693 2.206807 1.098603 4.015409 2.134462 3.117493 2.631848 0.000000 2.137291 2.714546 4.061792 1.111870 5.239755 3.126451 2.446079 4.273276 0.000000 2.061219 3.354075 4.467169 1.101363 5.613334 3.715676 3.637648 4.575468 1.805506 0.000000 2.138442 2.735138 4.128396 1.111361 5.025285 2.564736 3.046430 4.651893 1.806108 1.804033 0.000000 4.445323 3.531445 2.142018 5.798430 1.095444 3.776640 4.116219 2.485405 6.189334 6.491151 6.054925 0.000000 3.956031 2.805583 2.146368 5.038423 1.097217 2.498622 3.465846 3.120209 5.464956 5.886467 4.977790 1.866975 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13OCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 22.0914523 2.2039321 2.1398143 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= 1081 NPrTT= 5382 LenC2= 1064 LenP2D= 4118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.54D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.990148234163 -232.022803750392 -0.032655516229 -232.081275405969 -0.058471655577 -232.084596530563 -0.003321124594 -232.086801156974 -0.002204626411 -232.086808238729 -0.000007081754 -232.086814428332 -0.000006189603 -232.086838248158 -0.000023819826 -232.086838261346 -0.000000013188 -232.086838268046 -0.000000006700 -232.086838270028 -0.000000001982 -232.086838270469 -0.000000000441 -232.086838270482 -0.000000000014 -232.086838270487 -0.000000000005 -232.086838270 14 2.309005781631e+02 -8.802666459418e+02 2.478045072615e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364322. IVT= 32680 IEndB= 32680 NGot= 4160749568 MDV= 4158271523 LenX= 4158271523 LenY= 4158266726 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= 2211 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3339107. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.19D-15 2.38D-09 XBig12= 8.12D+01 6.69D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.19D-15 2.38D-09 XBig12= 1.58D+01 1.21D+00. 39 vectors produced by pass 2 Test12= 2.19D-15 2.38D-09 XBig12= 8.60D-02 6.03D-02. 39 vectors produced by pass 3 Test12= 2.19D-15 2.38D-09 XBig12= 1.22D-05 8.34D-04. 12 vectors produced by pass 4 Test12= 2.19D-15 2.38D-09 XBig12= 3.42D-10 2.67D-06. 2 vectors produced by pass 5 Test12= 2.19D-15 2.38D-09 XBig12= 6.11D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 170 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.955 3.198 40.294 -4.939 -2.923 33.665 100.296 11.823 65.783 -13.071 -6.263 52.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT93.100S Sat Jun 3 12:40:19 2017 -18.75839 -9.94443 -9.93347 -9.90648 -9.89633 -0.92612 -0.71208 -0.63571 -0.57768 -0.50237 -0.43321 -0.42074 -0.40516 -0.38310 -0.36033 -0.33648 -0.30656 -0.26316 -0.23261 -0.20000 -0.03117 0.06268 0.09630 0.11108 0.12699 0.13470 0.15186 0.17246 0.17814 0.18173 0.19865 0.23220 0.24180 0.25217 0.28803 0.29620 0.31680 0.32518 0.33359 0.36985 0.38202 0.39867 0.42901 0.54334 0.56115 0.61750 0.74730 0.82569 0.84862 0.86285 0.93010 0.95269 0.98918 1.01032 1.05497 1.10205 1.16065 1.17975 1.21505 1.33464 1.68897 22.38039 22.51009 22.57419 22.68023 41.51621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.275191 -0.317430 -0.045834 -0.497516 -0.558934 0.199339 0.191558 0.233755 0.199219 0.234948 0.200607 0.219758 0.215719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.275191 0.073467 0.187922 0.137259 -0.123457 0.00000 -2.02799806e-01 5.76468668e-01 3.61696446e-01 6.69548646e+01 3.19805165e+00 4.02936428e+01 -4.93902173e+00 -2.92285674e+00 3.36649317e+01 -0.0005 0.0002 0.0005 7.8944 12.2211 25.5187 88.7557 96.9519 217.0854 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 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 88.5054 96.7977 217.0835 228.7000 401.5998 422.1654 618.5605 873.3135 934.8017 949.8777 971.9109 1012.2811 1055.7215 1109.0834 1137.6048 1160.8509 1211.3411 1279.9238 1350.5394 1428.0406 1439.6664 1456.9067 1465.1658 1478.8631 1666.1239 2897.1340 2922.4184 2964.0267 2993.9773 3090.2137 3102.9394 3120.4166 3199.9402 2.8141 2.2526 1.6253 1.5240 2.9787 2.2352 1.4952 3.0435 1.7329 1.3668 1.6057 1.2142 6.8981 1.2744 1.5795 1.4222 1.2899 1.2423 1.2764 1.1472 1.1878 1.0542 1.0817 1.0659 4.8388 1.0593 1.0354 1.0987 1.1025 1.0604 1.0968 1.0944 1.1142 0.0130 0.0124 0.0451 0.0470 0.2830 0.2347 0.3371 1.3676 0.8922 0.7266 0.8937 0.7331 4.5298 0.9236 1.2044 1.1292 1.1152 1.1991 1.3716 1.3784 1.4505 1.3184 1.3682 1.3734 7.9141 5.2384 5.2100 5.6872 5.8229 5.9664 6.2218 6.2785 6.7220 2.8211 2.8667 3.7177 5.1265 1.5501 1.3392 7.1829 22.3572 12.2018 78.4315 4.3177 30.6435 112.6207 0.1516 6.4162 7.1736 1.2998 0.2719 14.0302 12.3285 12.2225 11.0623 7.7327 6.3655 3.8666 56.7270 98.1679 64.4945 76.4660 11.5858 31.7404 8.6709 28.8289 8 6 6 6 6 1 1 1 1 1 1 1 1 0.01 -0.08 0.13 0.00 -0.10 0.19 0.03 -0.02 0.03 0.05 0.11 -0.19 -0.08 0.07 -0.14 -0.06 -0.04 0.30 0.03 -0.23 0.22 0.15 -0.03 0.01 -0.13 0.30 -0.26 0.04 0.14 -0.22 0.27 0.05 -0.35 -0.04 0.15 -0.30 -0.22 0.08 -0.13 -0.06 -0.09 0.12 0.00 -0.03 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