Gaussian 09 GINC-KIMIK2098 CBGUSER 000011587 EM64L-G09RevD.01 17-Apr-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 60.0535 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:13CC3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20531.inp" -scrdir="/scratch/" chk=000011587.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011587 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 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 1 1 2 2 3 3 4 4 5 5 2 3 6 7 4 8 5 9 10 11 12 13 1.5001 1.5 1.0965 1.0971 1.3378 1.0875 1.3379 1.0874 1.0845 1.0844 1.0845 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 2 2 2 3 3 6 1 1 4 1 1 5 2 2 10 3 3 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 3 6 7 6 7 7 4 8 8 5 9 9 10 11 11 12 13 13 111.6773 108.4941 110.7665 108.4951 110.7585 106.4569 123.972 117.5668 118.4517 123.979 117.5626 118.4489 120.419 121.5718 118.0092 120.42 121.5707 118.0093 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 D17 D18 D19 D20 3 3 6 6 7 7 2 2 6 6 7 7 1 1 8 8 1 1 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 4 8 4 8 4 8 5 9 5 9 5 9 10 11 10 11 12 13 12 13 -120.2576 60.8773 120.2106 -58.6545 3.7034 -175.1617 120.2614 -60.8783 -120.2074 58.6529 -3.7041 175.1562 -179.4346 0.6187 -0.5789 179.4745 179.4306 -0.6252 0.5797 -179.4761 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 60 100 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= 4196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00765 0.01656 0.01773 0.02888 0.02910 0.02910 0.03562 0.05039 0.06044 0.09971 0.13277 0.14124 0.15997 0.16000 0.16000 0.16000 0.16038 0.21633 0.22000 0.22308 0.32370 0.32399 0.34088 0.34287 0.35107 0.35301 0.35454 0.35471 0.35503 0.37421 0.57681 0.61340 RFO step: Lambda=-2.24054138D-07. 1 2 3 0.00142831 0.00000110 0.00000000 0.00000099 0.00000070 0.00000070 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.87429 2.87429 2.10227 2.08864 2.56207 2.08146 2.56207 2.08146 2.07096 2.07341 2.07096 2.07341 1.95885 1.89289 1.92428 1.89289 1.92428 1.86783 2.18272 2.01979 2.08068 2.18272 2.01979 2.08068 2.12324 2.12242 2.03752 2.12324 2.12242 2.03752 -2.17954 0.96068 2.01278 -1.13019 -0.02704 3.11318 2.17949 -0.96073 -2.01283 1.13014 0.02699 -3.11323 -3.13840 0.00740 0.00461 -3.13278 3.13841 -0.00739 -0.00461 3.13278 -0.00009 -0.00009 0.00004 0.00001 0.00009 -0.00002 0.00009 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00011 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00035 0.00012 0.00017 0.00028 0.00000 0.00028 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00083 -0.00005 0.00004 -0.00004 0.00005 -0.00091 0.00002 0.00072 -0.00073 0.00002 0.00072 -0.00074 -0.00066 0.00010 0.00056 -0.00066 0.00010 0.00056 -0.00137 -0.00117 -0.00179 -0.00159 -0.00069 -0.00049 0.00138 0.00118 0.00180 0.00160 0.00070 0.00050 0.00041 0.00044 0.00020 0.00023 -0.00041 -0.00044 -0.00020 -0.00023 -0.00010 -0.00010 0.00008 -0.00009 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00008 -0.00002 -0.00008 0.00023 -0.00001 -0.00015 -0.00001 -0.00015 0.00010 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 0.00015 -0.00011 0.00003 -0.00013 0.00001 0.00000 -0.00014 0.00012 -0.00002 0.00014 0.00000 0.00000 -0.00003 -0.00014 -0.00018 -0.00001 0.00003 0.00014 0.00018 -0.00045 -0.00046 0.00020 0.00008 0.00023 -0.00005 0.00023 -0.00005 -0.00002 -0.00012 -0.00002 -0.00012 0.00105 -0.00006 -0.00010 -0.00006 -0.00010 -0.00082 0.00004 0.00069 -0.00073 0.00005 0.00069 -0.00073 -0.00064 0.00005 0.00060 -0.00065 0.00005 0.00060 -0.00136 -0.00102 -0.00190 -0.00156 -0.00082 -0.00048 0.00138 0.00104 0.00192 0.00158 0.00085 0.00050 0.00041 0.00041 0.00006 0.00005 -0.00042 -0.00041 -0.00006 -0.00005 2.87384 2.87384 2.10247 2.08872 2.56230 2.08142 2.56230 2.08142 2.07094 2.07329 2.07094 2.07329 1.95990 1.89283 1.92417 1.89283 1.92417 1.86701 2.18276 2.02048 2.07995 2.18276 2.02048 2.07995 2.12259 2.12247 2.03811 2.12259 2.12247 2.03811 -2.18090 0.95966 2.01088 -1.13175 -0.02787 3.11270 2.18087 -0.95969 -2.01091 1.13171 0.02783 -3.11273 -3.13799 0.00781 0.00467 -3.13272 3.13799 -0.00780 -0.00466 3.13273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000043 0.003644 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.172383e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 3 3 4 4 5 5 2 3 6 7 4 8 5 9 10 11 12 13 1.521 1.521 1.1125 1.1053 1.3558 1.1015 1.3558 1.1015 1.0959 1.0972 1.0959 1.0972 -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|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 4 1 1 5 2 2 10 3 3 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 3 6 7 6 7 7 4 8 8 5 9 9 10 11 11 12 13 13 112.2338 108.4548 110.253 108.4547 110.253 107.0185 125.0605 115.7255 119.2139 125.0604 115.7253 119.2142 121.6524 121.6059 116.7412 121.6526 121.6059 116.7411 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 6 6 7 7 2 2 6 6 7 7 1 1 8 8 1 1 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 4 8 4 8 4 8 5 9 5 9 5 9 10 11 10 11 12 13 12 -124.8786 55.0427 115.3237 -64.7551 -1.5495 178.3718 124.8754 -55.0457 -115.3268 64.7521 1.5463 -178.3748 -179.8172 0.4238 0.264 -179.4949 179.8175 -0.4236 -0.2639 -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|-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 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:13CC3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.500115 0.000000 1.500032 2.482500 0.000000 2.506590 1.337830 3.547176 0.000000 2.506692 3.547357 1.337940 4.347700 0.000000 1.096477 2.120404 2.120345 3.195279 3.195367 0.000000 1.097068 2.149633 2.149460 2.638884 2.638852 1.757092 0.000000 2.223288 1.087517 2.846954 2.087769 4.059919 2.548706 3.110613 0.000000 2.223085 2.846828 1.087417 4.059655 2.087752 2.548520 3.110347 2.788400 0.000000 3.489372 2.105976 4.427467 1.084498 5.266880 4.094943 3.719515 2.405156 4.777095 0.000000 2.762454 2.117705 3.846523 1.084356 4.385779 3.506643 2.437871 3.067345 4.581429 1.859160 0.000000 3.489477 4.427647 2.106118 5.266911 1.084537 4.095018 3.719515 4.777326 2.405206 6.109900 5.369903 0.000000 2.762647 3.846784 2.117828 4.385846 1.084398 3.506832 2.437938 4.581775 3.067350 5.369913 4.153800 1.859230 0.000000 14.0456733 2.5948487 2.4670639 -0.73868 -0.68487 -0.61378 -0.50424 -0.49813 -0.41778 -0.41745 -0.38408 -0.35140 -0.34016 -0.30448 -0.30385 -0.22730 -0.22242 -0.02747 -0.00334 0.11054 0.11506 0.12617 0.13643 0.14600 0.15745 0.18679 0.18892 0.22268 0.22327 0.26118 0.26827 0.28216 0.30397 0.32829 0.33015 0.33451 0.35762 0.39116 0.39448 0.41796 0.46540 0.47154 0.51838 0.57684 0.58258 0.58666 0.63523 0.81294 0.83193 0.94994 0.95209 1.01027 1.06156 1.08247 1.19018 1.19376 1.25679 1.32284 1.38238 22.35376 22.44784 22.62655 22.69012 22.71452 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|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 -9.90152 -9.90150 -9.89801 -9.88483 -9.88481 -0.73868 -0.68487 -0.61378 -0.50424 -0.49813 -0.41778 -0.41745 -0.38408 -0.35140 -0.34016 -0.30448 -0.30385 -0.22730 -0.22242 -0.02747 -0.00334 0.11054 0.11506 0.12617 0.13643 0.14600 0.15745 0.18679 0.18892 0.22268 0.22327 0.26118 0.26827 0.28216 0.30397 0.32829 0.33015 0.33451 0.35762 0.39116 0.39448 0.41796 0.46540 0.47154 0.51838 0.57684 0.58258 0.58666 0.63523 0.81294 0.83193 0.94994 0.95209 1.01027 1.06156 1.08247 1.19018 1.19376 1.25679 1.32284 1.38238 22.35376 22.44784 22.62655 22.69012 22.71452 0.00222 0.01577 0.60020 0.00024 0.00040 -0.08282 -0.00003 -0.08126 0.00003 0.04040 -0.00011 -0.01471 0.00239 0.00000 0.02119 0.00003 -0.01381 -0.00169 0.00000 0.00117 0.00000 -0.00004 -0.01894 -0.06894 -0.03146 0.00009 -0.04108 0.00001 -0.00411 -0.00153 0.00000 0.01729 0.00657 0.00001 0.00000 0.00524 -0.00297 0.00001 0.00000 0.04346 0.00011 -0.03602 0.03925 -0.00005 -0.03909 -0.00003 -0.00003 0.00328 -0.02339 0.00003 -0.04898 -0.00110 0.13467 0.01027 -0.01815 0.00000 -0.00004 -0.01115 0.01416 0.00001 0.04895 -0.52264 -0.00023 -1.42842 -0.88913 0.00028 0.00163 0.01154 0.43373 0.00021 0.00034 -0.10387 -0.00003 -0.10286 0.00003 0.05148 -0.00014 -0.01875 0.00300 0.00000 0.02738 0.00004 -0.01824 -0.00240 -0.00001 0.00155 0.00000 -0.00005 -0.02467 -0.08883 -0.03868 0.00011 -0.05313 0.00002 -0.00689 -0.00111 0.00000 0.02430 0.01019 0.00001 0.00000 0.00762 -0.00521 0.00001 -0.00001 0.06374 0.00016 -0.05015 0.05640 -0.00008 -0.04889 -0.00004 -0.00004 0.00226 -0.03199 0.00006 -0.07858 -0.00183 0.22286 0.01146 -0.02909 0.00000 -0.00011 -0.02790 0.03399 0.00002 0.08972 0.56842 0.00025 1.57630 0.98412 -0.00031 0.00002 0.00015 0.02092 -0.00037 -0.00062 0.27641 0.00009 0.28997 -0.00009 -0.15038 0.00042 0.05528 -0.00307 -0.00001 -0.08241 -0.00013 0.06007 0.01051 0.00002 -0.00122 0.00000 0.00009 0.06789 0.16960 0.02321 -0.00014 0.10641 -0.00014 0.08243 -0.01036 0.00008 -0.10437 -0.09058 -0.00003 0.00002 -0.02465 0.06080 -0.00007 0.00003 -0.35732 -0.00091 0.21072 -0.29952 0.00049 0.03939 0.00019 0.00013 0.00035 0.16246 -0.00059 0.78593 0.01794 -2.18171 0.07944 0.25945 0.00000 0.00216 0.56484 -0.66303 -0.00034 -1.29595 -0.14477 -0.00007 -0.49336 -0.28972 0.00008 0.00035 0.00244 -0.02874 0.00106 0.00175 0.26117 0.00006 0.22374 -0.00008 -0.12062 0.00032 0.04235 -0.06136 -0.00001 -0.12080 -0.00009 0.02609 0.01249 0.00003 -0.09834 0.00001 0.00113 0.69261 2.59573 1.64773 -0.00400 1.63718 0.00137 -0.90211 -0.04283 -0.00044 -0.00974 1.28357 -0.00019 -0.00014 -0.27533 -0.91054 0.00019 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-0.00034 -0.00019 0.03352 0.05945 -0.06969 -0.11150 -0.09526 0.09250 0.01260 0.13049 -0.10582 0.09894 -0.12883 -0.09721 -0.01427 0.01523 0.00462 -0.00836 -0.03867 0.05412 0.00621 0.05579 0.03449 0.04424 0.02699 0.00311 -0.08514 0.12159 -0.03165 -0.05060 0.03478 0.03651 -0.04485 0.11384 -0.00317 -0.04036 -0.04926 -0.10602 0.02283 -0.05364 0.01279 -0.08224 0.01818 0.08969 0.05433 0.06531 0.06535 -0.09417 0.29479 -0.03008 0.41534 0.34028 0.36189 0.89627 0.72547 0.47199 -0.45064 0.37690 0.02233 0.01305 -0.00020 0.00796 0.00291 0.00103 0.00017 0.00163 0.00093 0.00066 -0.00114 0.01602 -0.03073 -0.05538 -0.03991 0.02404 0.01486 0.05741 -0.05797 0.06794 -0.11111 -0.08097 -0.01929 0.01083 0.02865 -0.01259 -0.39122 0.26217 -0.41289 0.53818 0.29484 0.27380 0.00272 -0.04770 -0.93506 1.53789 -0.62730 -0.67679 0.85576 0.20675 -0.10533 1.04398 0.20718 -0.61568 -0.67064 -0.88749 0.12588 0.52646 0.29885 -2.00399 -1.68021 1.38487 -1.15937 0.35007 0.11727 0.57558 -1.03779 0.08148 -0.70772 -0.69284 -0.61367 -1.84188 -1.78636 -0.94371 2.01845 -1.76785 -0.06169 0.01074 -0.03808 -0.05567 -0.04502 1 C 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 C 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 1.17422 0.81420 0.73152 0.66965 0.87528 0.93325 0.90215 0.08812 0.21125 0.13432 1.17448 0.81418 0.76558 0.41883 0.86649 0.83409 0.88118 0.02922 0.13819 0.10286 1.17448 0.81418 0.76559 0.41881 0.86649 0.83406 0.88121 0.02921 0.13823 0.10289 1.17443 0.81429 0.75664 0.55724 0.89732 0.83724 0.89440 0.19364 0.20260 0.25651 1.17443 0.81429 0.75663 0.55730 0.89729 0.83721 0.89437 0.19363 0.20263 0.25650 0.51318 0.27086 0.51530 0.27454 0.52106 0.25794 0.52110 0.25786 0.51811 0.26316 0.51821 0.25819 0.51809 0.26320 0.51820 0.25824 -0.0002 0.4307 0.0448 0.4330 -31.8850 -31.9512 -29.9384 -0.0001 -0.0002 2.4696 -0.6268 -0.6930 1.3198 -0.0001 -0.0002 2.4696 -0.0019 4.5924 1.1748 -0.0007 -7.1497 7.4950 -0.0006 0.7173 -1.1268 0.0000 -548.6764 -105.8662 -77.1267 0.0011 -0.0005 0.0031 -2.2384 -0.0034 1.1973 -112.7156 -102.1362 -28.4739 3.1096 -0.0017 0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:13CC3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.521008 0.000000 1.521009 2.525412 0.000000 2.553590 1.355790 3.642595 0.000000 2.553590 3.642575 1.355790 4.526097 0.000000 1.112473 2.149962 2.149962 3.221812 3.221828 0.000000 1.105263 2.167708 2.167710 2.683580 2.683579 1.782960 0.000000 2.231832 1.101462 2.827490 2.123467 4.082027 2.594901 3.128810 0.000000 2.231832 2.827509 1.101462 4.082071 2.123469 2.594879 3.128810 2.685318 0.000000 3.550930 2.144433 4.529677 1.095907 5.452696 4.144197 3.776535 2.468645 4.798097 0.000000 2.821688 2.145044 3.976887 1.097202 4.615455 3.526719 2.494240 3.112400 4.648832 1.867340 0.000000 3.550931 4.529662 2.144434 5.452706 1.095907 4.144211 3.776534 4.798054 2.468650 6.303651 5.610614 0.000000 2.821686 3.976851 2.145044 4.615430 1.097201 3.526747 2.494237 4.648778 3.112402 5.610576 4.440572 1.867339 0.000000 14.7387324 2.4283781 2.3427358 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 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= 4176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.21D-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 -194.857566523378 -194.909807239483 -0.052240716104 -194.990167430442 -0.080360190960 -194.989253538200 0.000913892242 -194.990548328389 -0.001294790189 -194.990579628447 -0.000031300058 -194.990580662372 -0.000001033925 -194.990702985141 -0.000122322769 -194.990703004198 -0.000000019057 -194.990702995052 0.000000009146 -194.990703011796 -0.000000016744 -194.990703011907 -0.000000000110 -194.990703011914 -0.000000000008 -194.990703011918 -0.000000000004 -194.990703012 14 1.941506201791e+02 -7.635984620176e+02 2.185932559687e+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= 2818572288 MDV= 2816094355 LenX= 2816094355 LenY= 2816089558 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. -8.77575060e-05 1.69434927e-01 1.76219640e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000019937 0.003262775 -0.000067576 0.003096720 0.005895185 -0.000075364 -0.002978199 0.005788776 -0.000128315 -0.010192665 -0.007056305 -0.000756374 0.010112584 -0.006994701 -0.000734894 0.000000206 0.010022294 -0.002394668 -0.000012512 -0.004012875 -0.003402175 0.001568445 0.004747438 0.007823734 -0.001552415 0.004777617 0.007886911 -0.007266130 -0.003314893 0.002595246 -0.000470469 -0.004912184 -0.006676282 0.007240423 -0.003306824 0.002583468 0.000473951 -0.004896302 -0.006653712 0.010192665 0.005035347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -194.993328695724 -194.993366107826 -0.000037412102 -194.993366018707 0.000000089119 -194.993366217130 -0.000000198423 -194.993366285254 -0.000000068124 -194.993366286200 -0.000000000946 -194.993366286250 -0.000000000050 -194.993366286251 0.000000000000 -194.993366286 8 1.938541097066e+02 -7.584206944443e+02 2.161821908703e+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= 2818572288 MDV= 2816094355 LenX= 2816094355 LenY= 2816089558 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 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 -9.907401 -9.907382 -9.904114 -9.890860 -9.890852 -0.731254 -0.679795 -0.610961 -0.504001 -0.496268 -0.413191 -0.412519 -0.380578 -0.350568 -0.343214 -0.303783 -0.301045 -0.224811 -0.223184 -0.031341 -0.009783 0.105927 0.110518 0.122281 0.138101 0.141917 0.148472 0.178829 0.180745 0.220250 0.222667 0.256960 0.273106 0.277866 0.302961 0.325365 0.330164 0.339794 0.348096 0.389162 0.392658 0.406460 0.455931 0.476952 0.515513 0.553306 0.567974 0.574444 0.614432 0.808529 0.823470 0.941944 0.946510 1.000909 1.051322 1.081744 1.177833 1.179451 1.243461 1.305324 1.360962 22.351005 22.441063 22.618559 22.672006 22.698939 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0.16349 -0.92836 1.45818 -0.43241 -0.62303 -0.94619 0.15562 -0.29716 0.92510 0.10135 -0.76259 -0.42796 -0.57381 -0.03866 0.85372 0.23345 -1.92230 -0.52590 -1.98960 -0.95781 -0.53991 0.04418 0.59105 1.02034 0.14229 -0.70012 -0.66037 -0.49759 1.95671 1.83187 -0.95637 -1.75916 -1.58587 -0.06439 0.00970 -0.03680 -0.06026 -0.05049 1 C 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 C 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 1.17426 0.81423 0.72899 0.68604 0.86367 0.92544 0.89511 0.09181 0.21127 0.13666 1.17453 0.81422 0.76500 0.43551 0.86371 0.81513 0.87906 0.02453 0.15240 0.09317 1.17453 0.81422 0.76500 0.43551 0.86371 0.81513 0.87906 0.02454 0.15239 0.09317 1.17446 0.81432 0.75535 0.57290 0.89443 0.82089 0.89315 0.18550 0.21613 0.24616 1.17446 0.81432 0.75535 0.57290 0.89443 0.82089 0.89314 0.18550 0.21613 0.24617 0.50640 0.27988 0.51181 0.27778 0.51530 0.27428 0.51530 0.27428 0.51292 0.27158 0.51266 0.27103 0.51292 0.27158 0.51266 0.27103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C H H H H H H H H -0.527483 -0.017251 -0.017254 -0.573300 -0.573298 0.213724 0.210415 0.210423 0.210423 0.215492 0.216308 0.215492 0.216308 0.00000 1.15986615e-06 1.43193764e-01 8.97518803e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.3640 0.0228 0.3647 -31.7060 -32.4178 -29.8829 0.0000 0.0000 2.4464 -0.3704 -1.0822 1.4526 0.0000 0.0000 2.4464 -0.0016 4.5680 1.3951 -0.0004 -8.4335 6.7574 -0.0003 0.6151 -1.2447 0.0000 -580.4111 -100.4763 -79.2209 -0.0032 -0.0069 -0.0034 -2.7520 -0.0074 1.5286 -119.6764 -108.3445 -27.9088 3.6671 -0.0027 -0.0007 0 -194.9933663 6.78E-9 8.139E-5 -0.275416,-0.8045818,1.0799978,-0.0000286,-0.0000149,1.8188585 C01 [X(C5H8)] 0.0000012 0.1431938 0.0089752 @ 0.000000832 -0.000130472 0.000217707 0.000179204 0.000125964 -0.000044370 -0.000180520 0.000126154 -0.000044884 -0.000119351 -0.000112853 -0.000084190 0.000119971 -0.000113111 -0.000084211 -0.000000066 0.000022493 -0.000053887 -0.000000120 0.000019325 -0.000025877 -0.000059830 -0.000031729 -0.000006676 0.000060062 -0.000031969 -0.000006543 0.000025058 0.000041796 0.000038843 0.000024099 0.000021207 0.000027621 -0.000025148 0.000041948 0.000038896 -0.000024191 0.000021247 0.000027570 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:13CC3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000011587 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0535 0 1 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:13CC3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18356.inp" -scrdir="/scratch/" chk=000011587-Freq.chk nprocshared=12 mem=21GB #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 000011587 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 1 1 1 12.0000000 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| 0.000246 0.000093 0.013207 0.004966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.013182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 153.3910301726 66 152 66 19 19 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 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:13CC3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.521008 0.000000 1.521010 2.525412 0.000000 2.553589 1.355789 3.642595 0.000000 2.553590 3.642574 1.355790 4.526096 0.000000 1.112472 2.149963 2.149962 3.221812 3.221828 0.000000 1.105263 2.167709 2.167710 2.683579 2.683579 1.782960 0.000000 2.231832 1.101462 2.827490 2.123466 4.082027 2.594901 3.128810 0.000000 2.231832 2.827510 1.101462 4.082071 2.123468 2.594879 3.128810 2.685319 0.000000 3.550930 2.144433 4.529678 1.095907 5.452696 4.144198 3.776535 2.468645 4.798098 0.000000 2.821687 2.145044 3.976886 1.097202 4.615454 3.526720 2.494240 3.112400 4.648831 1.867340 0.000000 3.550932 4.529662 2.144434 5.452705 1.095907 4.144211 3.776535 4.798054 2.468649 6.303651 5.610613 0.000000 2.821687 3.976852 2.145044 4.615430 1.097201 3.526747 2.494238 4.648779 3.112401 5.610576 4.440572 1.867339 0.000000 C5H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:4,5,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:13CC3C3C3C3HHHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 14.7387292 2.4283783 2.3427360 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= 4176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.21D-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 -194.870616099906 -194.918202650916 -0.047586551009 -194.992173668330 -0.073971017414 -194.989837277631 0.002336390699 -194.993246768646 -0.003409491015 -194.993373219903 -0.000126451257 -194.993374304261 -0.000001084358 -194.993336492137 0.000037812124 -194.993336518531 -0.000000026394 -194.993336506102 0.000000012429 -194.993336523477 -0.000000017375 -194.993336523601 -0.000000000123 -194.993336523602 -0.000000000002 -194.993336524 13 1.938542122076e+02 -7.584209089646e+02 2.161823300608e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364586. IVT= 32944 IEndB= 32944 NGot= 2818572288 MDV= 2816093979 LenX= 2816093979 LenY= 2816089182 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= 2818572088 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3340597. 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= 2.13D-15 2.38D-09 XBig12= 1.00D+02 7.02D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.13D-15 2.38D-09 XBig12= 2.00D+01 1.26D+00. 39 vectors produced by pass 2 Test12= 2.13D-15 2.38D-09 XBig12= 5.68D-02 4.86D-02. 39 vectors produced by pass 3 Test12= 2.13D-15 2.38D-09 XBig12= 8.48D-06 6.57D-04. 12 vectors produced by pass 4 Test12= 2.13D-15 2.38D-09 XBig12= 3.72D-10 3.66D-06. 2 vectors produced by pass 5 Test12= 2.13D-15 2.38D-09 XBig12= 5.73D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 170 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.182 0.000 49.987 0.000 3.190 36.208 112.365 0.000 95.015 -0.001 4.329 53.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT102.800S 2017-04-17T02:44:51.000+02:00 -9.90739 -9.90737 -9.90411 -9.89085 -9.89085 -0.73125 -0.67979 -0.61096 -0.50400 -0.49627 -0.41319 -0.41251 -0.38058 -0.35056 -0.34321 -0.30378 -0.30104 -0.22480 -0.22318 -0.03134 -0.00978 0.10595 0.11051 0.12228 0.13810 0.14192 0.14849 0.17883 0.18076 0.22025 0.22268 0.25698 0.27310 0.27792 0.30296 0.32536 0.33019 0.33978 0.34805 0.38916 0.39267 0.40655 0.45593 0.47700 0.51552 0.55331 0.56797 0.57443 0.61444 0.80856 0.82348 0.94196 0.94651 1.00092 1.05131 1.08175 1.17785 1.17948 1.24346 1.30534 1.36096 22.35101 22.44107 22.61857 22.67202 22.69895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C H H H H H H H H -0.527520 -0.017180 -0.017184 -0.573333 -0.573331 0.213731 0.210434 0.210399 0.210400 0.215495 0.216297 0.215495 0.216297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C C C C C -0.103355 0.193220 0.193216 -0.141541 -0.141539 0.00000 2.88167640e-06 -1.27424216e-01 6.61635960e-02 7.11815026e+01 -1.13008644e-04 4.99873332e+01 -2.21472287e-04 3.19034629e+00 3.62082528e+01 -15.9850 -10.3436 -6.7777 -0.0007 -0.0005 0.0003 73.1467 102.4058 255.9448 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 73.1402 102.3733 255.9448 409.7613 417.5459 581.1028 640.5521 881.7383 917.0405 939.3358 946.0759 953.1642 994.4866 1003.8859 1045.7535 1168.5987 1204.7006 1268.2814 1288.1077 1295.7992 1421.1400 1430.8557 1449.3669 1655.2814 1662.1465 2940.8741 3042.3086 3076.1031 3081.6652 3093.2372 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