Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 (5D, 7F) def2SVP 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9497,-.1381,.3741;1.4397,1.0699,.6215;1.519,-1.2536,-.0586;1.1683,1.7145,1.4601;3.0168,-1.0859,.123;1.0848,-1.9626,-.7668;3.5918,-1.8775,-.3759;3.2956,-1.0596,1.1924;-1.4152,-.172,.1213;-2.2576,-.6927,1.2515;-1.7844,1.28,-.2408;-1.9039,-1.142,-.9179;-2.9873,-.5667,-.0538;-2.0252,-1.7091,1.5877;-2.5196,-.0045,2.0615;-3.2731,.9093,-.4059;-1.2698,1.6248,-1.1481;-1.5524,1.9838,.5706;-1.6492,-2.1938,-.744;-1.8601,-.8402,-1.9692;-3.9609,1.3898,.3026;-3.6804,1.0343,-1.4181;2.7407,1.3127,-.1417;2.6192,1.9132,-1.0583;3.3904,1.8852,.549;3.3878,.1221,-.535; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649611.1.houk_pod_smp.q/Gau-5940.inp" -scrdir="/work/9649611.1.houk_pod_smp.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,stepsize=20,maxp 1/10=4,18=10,26=3,38=1,39=20,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,39=20,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,39=20,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 I-TS-cyclohexadiene-O-2-fo-2_0_tight_redo_irc 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 12 12 12 1 12 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 1 0 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 1 1 0 1 1 0 -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 -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 /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.200 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. -10.32170 -10.32055 -10.30936 -10.30714 -10.30596 -10.29441 -10.29401 -1.12151 -1.05266 -0.89694 -0.85156 -0.84915 -0.79000 -0.74549 -0.72643 -0.70644 -0.66158 -0.59575 -0.58937 -0.58510 -0.56495 -0.56410 -0.56040 -0.54720 -0.50623 -0.49229 -0.48411 -0.48248 -0.47291 -0.46943 -0.45949 -0.45484 -0.40312 -0.39833 -0.39220 -0.35336 -0.33920 -0.32350 -0.25903 0.01416 0.10928 0.13104 0.13317 0.15737 0.15946 0.16154 0.18117 0.18743 0.19071 0.19761 0.20171 0.21017 0.23038 0.23225 0.24261 0.24494 0.25321 0.25860 0.27533 0.29580 0.30234 0.31366 0.33183 0.33922 0.35340 0.36947 0.38804 0.44169 0.45391 0.47400 0.48010 0.48393 0.52248 0.52729 0.54258 0.54822 0.57572 0.58322 0.59307 0.60113 0.60583 0.61351 0.64410 0.64594 0.66189 0.67409 0.68079 0.69148 0.70584 0.71257 0.71854 0.72036 0.72183 0.73000 0.73223 0.73626 0.73902 0.74655 0.75257 0.75551 0.77014 0.77587 0.77756 0.78144 0.79494 0.80506 0.80796 0.81703 0.82309 0.83266 0.84748 0.86361 0.88041 0.91639 0.93159 0.95860 0.97532 0.98136 1.00365 1.01657 1.02150 1.03402 1.07656 1.10876 1.15371 1.21340 1.24292 1.28919 1.29933 1.30999 1.36093 1.40472 1.42769 1.45567 1.47896 1.48936 1.53265 1.54184 1.56542 1.59425 1.61388 1.65226 1.65529 1.67134 1.69539 1.71428 1.72474 1.72845 1.75105 1.76193 1.77209 1.80300 1.80571 1.82428 1.83939 1.84384 1.86181 1.87294 1.88358 1.88436 1.88693 1.89380 1.91232 1.91807 1.92526 1.94779 1.95452 1.96398 1.97086 1.98018 1.99215 2.01216 2.02567 2.03625 2.04669 2.06428 2.09382 2.10841 2.12261 2.12950 2.13516 2.16207 2.17290 2.17672 2.20188 2.25372 2.29284 2.30581 2.31002 2.32893 2.33509 2.34451 2.38778 2.42676 2.43373 2.44678 2.47513 2.50944 2.52621 2.54969 2.58688 2.60350 2.61403 2.62728 2.66703 2.69566 2.71687 2.72469 2.76884 2.80754 2.86060 2.88214 2.89886 2.90472 2.92206 2.93034 2.96017 2.96495 2.97460 2.97868 2.99508 3.02130 3.02370 3.06078 3.09486 3.11628 3.15986 3.16839 3.17503 3.23954 3.29402 3.47550 3.57216 -19.24990 -10.34664 -10.34598 -10.32471 -10.32278 -10.32170 -10.32055 -10.30936 -10.30714 -10.30596 -10.29441 -10.29401 -1.12151 -1.05266 -0.89694 -0.85156 -0.84915 -0.79000 -0.74549 -0.72643 -0.70644 -0.66158 -0.59575 -0.58937 -0.58510 -0.56495 -0.56410 -0.56040 -0.54720 -0.50623 -0.49229 -0.48411 -0.48248 -0.47291 -0.46943 -0.45949 -0.45484 -0.40312 -0.39833 -0.39220 -0.35336 -0.33920 -0.32350 -0.25903 0.01416 0.10928 0.13104 0.13317 0.15737 0.15946 0.16154 0.18117 0.18743 0.19071 0.19761 0.20171 0.21017 0.23038 0.23225 0.24261 0.24494 0.25321 0.25860 0.27533 0.29580 0.30234 0.31366 0.33183 0.33922 0.35340 0.36947 0.38804 0.44169 0.45391 0.47400 0.48010 0.48393 0.52248 0.52729 0.54258 0.54822 0.57572 0.58322 0.59307 0.60113 0.60583 0.61351 0.64410 0.64594 0.66189 0.67409 0.68079 0.69148 0.70584 0.71257 0.71854 0.72036 0.72183 0.73000 0.73223 0.73626 0.73902 0.74655 0.75257 0.75551 0.77014 0.77587 0.77756 0.78144 0.79494 0.80506 0.80796 0.81703 0.82309 0.83266 0.84748 0.86361 0.88041 0.91639 0.93159 0.95860 0.97532 0.98136 1.00365 1.01657 1.02150 1.03402 1.07656 1.10876 1.15371 1.21340 1.24292 1.28919 1.29933 1.30999 1.36093 1.40472 1.42769 1.45567 1.47896 1.48936 1.53265 1.54184 1.56542 1.59425 1.61388 1.65226 1.65529 1.67134 1.69539 1.71428 1.72474 1.72845 1.75105 1.76193 1.77209 1.80300 1.80571 1.82428 1.83939 1.84384 1.86181 1.87294 1.88358 1.88436 1.88693 1.89380 1.91232 1.91807 1.92526 1.94779 1.95452 1.96398 1.97086 1.98018 1.99215 2.01216 2.02567 2.03625 2.04669 2.06428 2.09382 2.10841 2.12261 2.12950 2.13516 2.16207 2.17290 2.17672 2.20188 2.25372 2.29284 2.30581 2.31002 2.32893 2.33509 2.34451 2.38778 2.42676 2.43373 2.44678 2.47513 2.50944 2.52621 2.54969 2.58688 2.60350 2.61403 2.62728 2.66703 2.69566 2.71687 2.72469 2.76884 2.80754 2.86060 2.88214 2.89886 2.90472 2.92206 2.93034 2.96017 2.96495 2.97460 2.97868 2.99508 3.02130 3.02370 3.06078 3.09486 3.11628 3.15986 3.16839 3.17503 3.23954 3.29402 3.47550 3.57216 -1.2445 0.6339 0.4573 1.4696 -79.1572 -67.9468 -70.3116 -2.9710 2.6361 1.7955 -6.6853 4.5251 2.1603 -2.9710 2.6361 1.7955 10.1697 -0.1781 -3.6555 16.2345 10.7997 12.9892 -3.3387 2.9486 -1.7643 1.8998 -2768.0014 -537.5885 -260.1491 -75.9301 35.1985 4.1484 8.3087 -5.6373 1.4522 -494.5788 -465.3337 -128.7430 5.8118 -11.0604 -0.2223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0792,-.1151,.534;1.5662,1.1007,.7131;1.5937,-1.2295,.0452;1.384,1.7518,1.5709;3.1052,-1.056,.0759;1.0882,-1.9351,-.6178;3.632,-1.8466,-.4756;3.4916,-1.0197,1.1112;-1.5608,-.222,.1395;-2.4607,-.7121,1.2325;-1.8281,1.2537,-.2208;-2.033,-1.1597,-.9304;-3.1218,-.5342,-.1053;-2.3029,-1.7423,1.5705;-2.7233,-.0156,2.0352;-3.3241,.9594,-.4541;-1.2578,1.5812,-1.1011;-1.595,1.9376,.6071;-1.8455,-2.2266,-.7639;-1.9291,-.8459,-1.9742;-4.0198,1.4651,.2294;-3.6832,1.1129,-1.4811;2.7762,1.3421,-.1936;2.5533,1.9248,-1.1026;3.4881,1.9301,.4185;3.3913,.149,-.6288; 0.000000 1.321946 0.000000 1.321186 2.424196 0.000000 2.157168 1.092226 3.355539 0.000000 2.280369 2.725095 1.521737 3.616790 0.000000 2.153856 3.349037 1.092237 4.297793 2.307029 0.000000 3.245628 3.790368 2.192380 4.710570 1.098460 2.549276 0.000000 2.640351 2.891694 2.186889 3.511997 1.105622 3.099003 1.794836 0.000000 2.671412 3.443371 3.312835 3.823196 4.740402 3.244297 5.475623 5.206494 0.000000 3.657147 4.446567 4.256215 4.578960 5.695171 4.184946 6.428442 5.961459 1.498251 0.000000 3.300839 3.523761 4.236256 3.711637 5.455338 4.339487 6.284035 5.936507 1.542390 2.525242 0.000000 3.594546 4.556808 3.756223 5.138974 5.236807 3.231179 5.724492 5.891393 1.498946 2.249766 2.523920 0.000000 4.269973 5.031957 4.768890 5.323388 6.251497 4.466476 6.890070 6.741911 1.610661 1.502897 2.209937 1.502522 0.000000 3.893608 4.877262 4.215783 5.079527 5.652612 4.040417 6.278514 5.857415 2.215784 1.095591 3.522792 2.581939 2.222248 0.000000 4.089252 4.625356 4.906102 4.495455 6.236369 5.024935 7.074282 6.362909 2.233330 1.094690 2.739029 3.252725 2.238266 1.836837 0.000000 4.638916 5.029648 5.406047 5.186061 6.758624 5.279529 7.500712 7.267811 2.203926 2.526754 1.542407 2.526778 1.547120 3.527201 2.740221 0.000000 3.318428 3.390696 4.164680 3.761386 5.232187 4.254572 6.004157 5.849385 2.209579 3.485977 1.098846 2.853516 2.990188 4.390316 3.812367 2.252741 0.000000 3.371910 3.271779 4.529204 3.136554 5.597819 4.868012 6.543151 5.905330 2.209893 2.856857 1.098834 3.485541 2.991457 3.869204 2.669801 2.252318 1.777265 0.000000 3.833627 4.989242 3.671119 5.631071 5.156087 2.951766 5.498201 5.784265 2.217143 2.580316 3.522500 1.095935 2.219665 2.427600 3.673442 3.526043 3.867591 4.391251 0.000000 3.984280 4.819519 4.078613 5.503863 5.439790 3.482856 5.845704 6.239703 2.234400 3.253264 2.737332 1.094942 2.238858 3.675325 4.170811 2.741492 2.665245 3.810837 1.837971 0.000000 5.346833 5.618688 6.229409 5.575209 7.559414 6.194367 8.367364 7.960682 2.983408 2.859614 2.247355 3.490269 2.217108 3.877301 2.671088 1.098554 3.067931 2.499112 4.398025 3.816703 0.000000 5.314957 5.689567 5.971782 5.949827 7.294618 5.727305 7.954948 7.921256 2.985434 3.491296 2.247158 2.862055 2.218297 4.401062 3.815734 1.098722 2.499326 3.066214 3.878607 2.675229 1.778492 0.000000 2.352225 1.531191 2.840509 2.284679 2.435566 3.710745 3.313515 2.791485 4.622481 5.803358 4.605280 5.470859 6.189968 6.198625 6.087348 6.117873 4.141717 4.483654 5.866986 5.486143 6.810254 6.590520 0.000000 3.002072 2.224846 3.491043 2.923154 3.252470 4.156951 3.972320 3.801430 4.803873 6.127466 4.519373 5.529696 6.264854 6.646422 6.438418 5.991348 3.826535 4.486793 6.057896 5.341163 6.722393 6.300556 1.102426 0.000000 3.162131 2.113831 3.702810 2.405635 3.029964 4.666159 3.883676 3.029979 5.495521 6.559856 5.397074 6.469032 7.073790 6.953323 6.706769 6.936123 4.995424 5.086580 6.864656 6.540400 7.524631 7.463550 1.107766 1.785365 0.000000 2.601528 2.457136 2.363446 3.381859 1.424992 3.106129 2.015831 2.098442 5.025086 6.200958 5.350647 5.588064 6.569781 6.390436 6.671756 6.766397 4.887555 5.439633 5.752052 5.577323 7.575793 7.190606 1.411116 2.019914 2.068431 0.000000 2.1909190 0.4687231 0.4317378 Grimme-D2 -0.0167637246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 0 forward 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9497,-.1381,.3741;1.4397,1.0699,.6215;1.519,-1.2536,-.0586;1.1683,1.7145,1.4601;3.0168,-1.0859,.123;1.0848,-1.9626,-.7668;3.5918,-1.8775,-.3759;3.2956,-1.0596,1.1924;-1.4152,-.172,.1213;-2.2576,-.6927,1.2515;-1.7844,1.28,-.2408;-1.9039,-1.142,-.9179;-2.9873,-.5667,-.0538;-2.0252,-1.7091,1.5877;-2.5196,-.0045,2.0615;-3.2731,.9093,-.4059;-1.2698,1.6248,-1.1481;-1.5524,1.9838,.5706;-1.6492,-2.1938,-.744;-1.8601,-.8402,-1.9692;-3.9609,1.3898,.3026;-3.6804,1.0343,-1.4181;2.7407,1.3127,-.1417;2.6192,1.9132,-1.0583;3.3904,1.8852,.549;3.3878,.1221,-.535; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9497,-.1381,.3741;1.4397,1.07,.6215;1.519,-1.2536,-.0586;1.1683,1.7145,1.4601;3.0167,-1.0859,.123;1.0847,-1.9626,-.7668;3.5918,-1.8775,-.3759;3.2956,-1.0596,1.1924;-1.4152,-.172,.1213;-2.2577,-.6927,1.2515;-1.7844,1.28,-.2408;-1.9039,-1.142,-.9179;-2.9873,-.5667,-.0538;-2.0252,-1.7091,1.5877;-2.5196,-.0045,2.0615;-3.273,.9093,-.4059;-1.2698,1.6248,-1.1481;-1.5524,1.9838,.5706;-1.6492,-2.1938,-.744;-1.8601,-.8402,-1.9692;-3.9609,1.3898,.3026;-3.6804,1.0343,-1.4181;2.7407,1.3127,-.1417;2.6192,1.9132,-1.0583;3.3904,1.8852,.549;3.3878,.1221,-.5349; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0169105254 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9033,-.1274,.3584;1.3979,1.0794,.6126;1.4818,-1.2429,-.0662;1.1168,1.7251,1.4473;2.9773,-1.0755,.1289;1.0553,-1.9554,-.7757;3.5565,-1.8681,-.3636;3.246,-1.0488,1.2012;-1.4114,-.1539,.1224;-2.2535,-.6773,1.2544;-1.7952,1.2946,-.2403;-1.9062,-1.1268,-.9142;-2.9892,-.5573,-.0472;-2.0131,-1.6921,1.5902;-2.5161,.0097,2.0654;-3.2827,.9161,-.3997;-1.286,1.6415,-1.1499;-1.5647,2.0006,.5697;-1.644,-2.1766,-.7388;-1.8679,-.8272,-1.9664;-3.97,1.3945,.3108;-3.6936,1.0382,-1.4108;2.708,1.322,-.134;2.5975,1.9259,-1.05;3.3516,1.8918,.565;3.3573,.132,-.525; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0170571367 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8765,-.1283,.342;1.3771,1.0771,.6026;1.4652,-1.2437,-.0742;1.0863,1.7248,1.4326;2.9583,-1.0765,.1331;1.0461,-1.9606,-.7839;3.5411,-1.8705,-.3531;3.2176,-1.0491,1.2078;-1.3857,-.1477,.1218;-2.2293,-.6731,1.2554;-1.7847,1.2971,-.2416;-1.889,-1.1233,-.912;-2.971,-.559,-.0422;-1.9812,-1.6863,1.5907;-2.492,.0127,2.0674;-3.2714,.9117,-.3951;-1.2811,1.6459,-1.1536;-1.5556,2.0053,.5668;-1.6199,-2.1711,-.735;-1.8562,-.8262,-1.9652;-3.9577,1.3884,.3174;-3.6856,1.0309,-1.4051;2.6958,1.3194,-.1276;2.5958,1.927,-1.0427;3.3336,1.8863,.5793;3.347,.1302,-.5172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0172021335 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8471,-.1292,.3266;1.3572,1.0745,.5931;1.449,-1.2439,-.0807;1.0566,1.7259,1.4168;2.9397,-1.0767,.1364;1.0374,-1.9672,-.7886;3.5254,-1.8724,-.3435;3.191,-1.0481,1.2133;-1.3568,-.1423,.1216;-2.2063,-.669,1.2555;-1.7736,1.2984,-.2424;-1.8732,-1.1196,-.91;-2.9538,-.5606,-.0377;-1.9512,-1.6808,1.5901;-2.4689,.0153,2.0689;-3.2597,.9072,-.3905;-1.2758,1.6495,-1.1568;-1.5462,2.0089,.5646;-1.5979,-2.1657,-.7314;-1.8455,-.8254,-1.9641;-3.9447,1.3827,.324;-3.6767,1.0242,-1.3995;2.6839,1.3168,-.1209;2.5933,1.9288,-1.0343;3.3164,1.8806,.5935;3.3369,.1289,-.5107; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173444345 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8149,-.1302,.3124;1.3384,1.0715,.5842;1.4333,-1.2434,-.0859;1.0279,1.7287,1.3999;2.9218,-1.0762,.1389;1.0289,-1.9751,-.7896;3.5094,-1.8742,-.335;3.1663,-1.046,1.2176;-1.3239,-.1374,.1219;-2.1851,-.665,1.2547;-1.7623,1.2988,-.2428;-1.8588,-1.1158,-.9078;-2.938,-.562,-.0337;-1.9235,-1.6755,1.5885;-2.4476,.0174,2.0698;-3.2482,.9026,-.3861;-1.2707,1.6526,-1.1596;-1.5372,2.0117,.5627;-1.578,-2.1602,-.7276;-1.8358,-.8249,-1.9631;-3.9315,1.3774,.3303;-3.6671,1.018,-1.3944;2.6724,1.314,-.1141;2.5899,1.9308,-1.0254;3.3003,1.8749,.6069;3.3275,.128,-.5055; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0174699249 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7741,-.1319,.301;1.3266,1.0671,.5768;1.4229,-1.2406,-.0887;.9937,1.7434,1.3699;2.9087,-1.0749,.139;1.0219,-1.9909,-.7763;3.4965,-1.8764,-.328;3.1462,-1.0423,1.2197;-1.2831,-.1331,.1241;-2.169,-.6598,1.2508;-1.7528,1.2971,-.2427;-1.8486,-1.1095,-.9044;-2.9348,-.5663,-.0313;-1.8995,-1.6691,1.5833;-2.4277,.0195,2.0701;-3.239,.8971,-.382;-1.2687,1.6544,-1.1623;-1.5314,2.0137,.5607;-1.5619,-2.1522,-.7222;-1.8267,-.8239,-1.9614;-3.9181,1.3735,.337;-3.6574,1.0135,-1.3901;2.6655,1.3108,-.1062;2.5856,1.9343,-1.0134;3.2906,1.8693,.6195;3.3221,.1278,-.503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175345710 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7331,-.135,.2961;1.3313,1.0674,.5751;1.4255,-1.2386,-.0911;.9534,1.7749,1.3243;2.9058,-1.0747,.1355;1.0109,-2.019,-.7398;3.4939,-1.879,-.323;3.133,-1.0413,1.2193;-1.2384,-.129,.1282;-2.1625,-.655,1.2449;-1.7481,1.2945,-.2417;-1.8449,-1.1024,-.9006;-2.9579,-.5749,-.0326;-1.8889,-1.6642,1.5752;-2.4123,.0205,2.0711;-3.2357,.8924,-.3797;-1.2723,1.6561,-1.1647;-1.5326,2.0159,.5593;-1.5579,-2.1449,-.7173;-1.8186,-.823,-1.9601;-3.9069,1.3732,.3431;-3.6485,1.0128,-1.3888;2.6655,1.3093,-.0992;2.5727,1.9388,-1.0008;3.296,1.8682,.6221;3.3211,.128,-.5029; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0175809979 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6927,-.1373,.2905;1.3333,1.0657,.5742;1.425,-1.2349,-.0923;.9313,1.8009,1.2805;2.9039,-1.0735,.1321;1.0054,-2.0435,-.7025;3.494,-1.8796,-.3213;3.1297,-1.0415,1.2168;-1.1907,-.1253,.1325;-2.1565,-.65,1.2375;-1.7427,1.2906,-.2404;-1.8421,-1.0944,-.8952;-2.9806,-.5835,-.0339;-1.8905,-1.6611,1.57;-2.4053,.0199,2.0706;-3.233,.8869,-.3776;-1.2778,1.6585,-1.1669;-1.538,2.0183,.5583;-1.562,-2.1404,-.7156;-1.8139,-.8228,-1.9583;-3.9002,1.3756,.3448;-3.6426,1.0154,-1.3881;2.6667,1.3072,-.0921;2.5608,1.9404,-.9917;3.3056,1.8698,.6197;3.321,.1285,-.503; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0176317863 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6524,-.1385,.2835;1.3318,1.0618,.5733;1.4201,-1.2296,-.0922;.9152,1.8267,1.2374;2.9013,-1.0708,.1286;1.0037,-2.0661,-.6641;3.4909,-1.879,-.3232;3.1304,-1.0421,1.2134;-1.1424,-.122,.1365;-2.1497,-.645,1.2287;-1.7355,1.2853,-.2386;-1.839,-1.0861,-.8883;-2.999,-.5908,-.0347;-1.8971,-1.6587,1.5673;-2.4013,.019,2.0678;-3.2304,.8804,-.3755;-1.2841,1.6619,-1.1687;-1.545,2.0208,.557;-1.5691,-2.1372,-.7162;-1.8107,-.8222,-1.9549;-3.8943,1.3791,.3444;-3.6367,1.0191,-1.3871;2.6682,1.304,-.0847;2.5491,1.9391,-.9831;3.3143,1.8715,.6169;3.3215,.1291,-.5033; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0177010375 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6126,-.1381,.2745;1.3257,1.0559,.5717;1.41,-1.2227,-.0906;.901,1.8526,1.1916;2.8966,-1.0666,.1244;1.0014,-2.0903,-.6208;3.4816,-1.8779,-.3291;3.1328,-1.043,1.2086;-1.0962,-.1195,.1396;-2.1406,-.64,1.2194;-1.7258,1.2786,-.2363;-1.8341,-1.0773,-.8802;-3.0105,-.5963,-.0349;-1.9059,-1.6564,1.5656;-2.3969,.0195,2.0621;-3.2269,.8729,-.3732;-1.29,1.6657,-1.1698;-1.5517,2.0225,.5558;-1.5773,-2.134,-.7178;-1.8074,-.8197,-1.9495;-3.887,1.3827,.3434;-3.629,1.0225,-1.3859;2.6688,1.2993,-.0763;2.5375,1.9363,-.9729;3.3199,1.8714,.617;3.3227,.13,-.5037; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0178015048 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5762,-.1358,.2636;1.3138,1.049,.5679;1.3936,-1.215,-.0866;.8847,1.8784,1.1408;2.8872,-1.0609,.1187;.9931,-2.1146,-.5684;3.4622,-1.8764,-.3414;3.1363,-1.0458,1.2008;-1.0569,-.1179,.1408;-2.1273,-.6352,1.2107;-1.7127,1.2707,-.2334;-1.8255,-1.0688,-.872;-3.0136,-.5999,-.0342;-1.9141,-1.6542,1.5648;-2.3889,.023,2.0536;-3.2209,.8646,-.3708;-1.2921,1.6685,-1.1693;-1.5553,2.0209,.5563;-1.5846,-2.1313,-.7201;-1.8016,-.8136,-1.9425;-3.8772,1.3854,.3421;-3.6179,1.0241,-1.3845;2.6671,1.2924,-.0662;2.5265,1.9337,-.9591;3.3201,1.8671,.6234;3.3239,.1312,-.504; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0179245187 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.553,-.1309,.2528;1.2968,1.0453,.56;1.3728,-1.2088,-.0785;.8603,1.9105,1.0761;2.8724,-1.056,.1089;.9702,-2.1459,-.491;3.4288,-1.8745,-.3694;3.1448,-1.0577,1.186;-1.0364,-.1177,.139;-2.1096,-.6317,1.2053;-1.6965,1.2628,-.2294;-1.812,-1.0621,-.8665;-3.0069,-.6022,-.0328;-1.9215,-1.6528,1.5671;-2.3749,.031,2.0433;-3.2105,.8571,-.3686;-1.2864,1.6701,-1.1652;-1.5536,2.0135,.5618;-1.5898,-2.1301,-.726;-1.7898,-.8022,-1.9356;-3.8643,1.3878,.3394;-3.6009,1.024,-1.384;2.6619,1.2848,-.0534;2.5168,1.9351,-.9389;3.3145,1.8563,.6398;3.3233,.1332,-.5032; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0180853855 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5299,-.1246,.2435;1.2781,1.0493,.5463;1.3534,-1.2065,-.0674;.848,1.8974,1.0569;2.8542,-1.0567,.0966;.9435,-2.1296,-.4611;3.3892,-1.8765,-.4031;3.1432,-1.0805,1.1704;-1.0174,-.117,.1383;-2.0914,-.6262,1.2049;-1.6819,1.2571,-.228;-1.7977,-1.0595,-.8639;-2.9963,-.6061,-.0298;-1.8962,-1.643,1.5752;-2.3526,.0439,2.039;-3.1967,.8513,-.3691;-1.2645,1.6652,-1.1591;-1.5346,2.001,.5678;-1.5658,-2.126,-.7269;-1.7762,-.796,-1.9329;-3.8527,1.383,.3355;-3.584,1.0113,-1.3863;2.6545,1.2806,-.0402;2.5338,1.9477,-.9178;3.2927,1.8363,.6784;3.3162,.1343,-.501; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0181532267 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.543,-.121,.2431;1.2703,1.0488,.5391;1.3436,-1.2024,-.0639;.784,1.9701,.9685;2.845,-1.0598,.0867;.9095,-2.1809,-.3656;3.3506,-1.8758,-.4522;3.1523,-1.1173,1.1517;-1.0346,-.1165,.1345;-2.082,-.626,1.2058;-1.6755,1.2553,-.2261;-1.79,-1.0596,-.8641;-2.9854,-.6077,-.0279;-1.8758,-1.6358,1.5849;-2.3285,.0557,2.0344;-3.189,.8491,-.3696;-1.2496,1.6665,-1.1532;-1.5254,1.993,.5756;-1.5482,-2.1235,-.7317;-1.7595,-.7885,-1.9302;-3.8428,1.3855,.3308;-3.5645,1.0044,-1.3914;2.6507,1.2792,-.0299;2.55,1.9722,-.8876;3.2788,1.8077,.7227;3.3101,.1362,-.4997; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0182436023 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5228,-.1168,.2351;1.2486,1.0624,.5174;1.3317,-1.2097,-.0522;.7833,1.9321,.9588;2.8325,-1.0662,.0748;.9075,-2.1808,-.3392;3.3414,-1.8768,-.4642;3.142,-1.135,1.1406;-1.0155,-.1139,.1348;-2.0659,-.6236,1.2072;-1.6688,1.2567,-.2258;-1.779,-1.0589,-.8649;-2.974,-.6111,-.0248;-1.8404,-1.6328,1.5794;-2.3086,.0528,2.0417;-3.1775,.8466,-.369;-1.2472,1.6733,-1.1544;-1.5229,1.9985,.575;-1.5243,-2.1193,-.7261;-1.7522,-.792,-1.933;-3.8318,1.3807,.3343;-3.5579,1,-1.3891;2.648,1.2792,-.0134;2.5761,1.9928,-.8598;3.2706,1.7828,.7597;3.2984,.1357,-.4975; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183092934 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.519,-.1133,.2319;1.238,1.0676,.4998;1.3199,-1.214,-.0438;.7181,1.9878,.877;2.8195,-1.0729,.0641;.8981,-2.1415,-.3364;3.3223,-1.8761,-.4936;3.1416,-1.1603,1.1244;-1.0131,-.1088,.1323;-2.0477,-.621,1.2091;-1.6625,1.2594,-.2284;-1.7668,-1.0595,-.8629;-2.964,-.6159,-.0205;-1.8075,-1.6293,1.5767;-2.2909,.0498,2.0475;-3.1675,.8424,-.3687;-1.2404,1.6752,-1.1558;-1.5184,2.0016,.5715;-1.5004,-2.117,-.7194;-1.7465,-.7987,-1.9328;-3.824,1.3742,.3338;-3.5526,.9906,-1.3877;2.6462,1.2771,.0067;2.6198,2.0213,-.8173;3.2591,1.741,.8164;3.2822,.1357,-.4966; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183507742 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5237,-.1074,.2295;1.2235,1.0802,.4808;1.3144,-1.2088,-.0483;.7246,1.9594,.8496;2.8113,-1.0774,.0569;.8623,-2.2316,-.2497;3.3056,-1.8806,-.5086;3.1325,-1.1756,1.1155;-1.0187,-.1054,.1295;-2.037,-.6208,1.2105;-1.6603,1.2618,-.2308;-1.7605,-1.0609,-.8625;-2.9529,-.6183,-.0167;-1.771,-1.6254,1.5708;-2.2696,.0466,2.0541;-3.1617,.8402,-.367;-1.2372,1.6722,-1.16;-1.5105,2.0058,.5646;-1.4762,-2.112,-.7084;-1.7399,-.8067,-1.933;-3.8177,1.3662,.339;-3.551,.9799,-1.3848;2.6454,1.2757,.0239;2.667,2.0453,-.7741;3.2436,1.6939,.873;3.2722,.1339,-.4952; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0183946620 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5155,-.1027,.2184;1.2115,1.0883,.4616;1.3011,-1.2215,-.0351;.695,1.9924,.7998;2.8,-1.0816,.0512;.869,-2.1928,-.2692;3.2974,-1.8803,-.516;3.1307,-1.1794,1.1085;-1.0047,-.0997,.1265;-2.0195,-.6208,1.2109;-1.6582,1.2649,-.2342;-1.7507,-1.0598,-.863;-2.9391,-.6212,-.0123;-1.7589,-1.6263,1.5703;-2.2577,.0456,2.0535;-3.1575,.8356,-.3622;-1.245,1.6762,-1.1686;-1.5123,2.0126,.5596;-1.4697,-2.1113,-.7109;-1.7357,-.8047,-1.9333;-3.814,1.3617,.3453;-3.5527,.9764,-1.3783;2.6481,1.2726,.0464;2.6861,2.0543,-.7359;3.2421,1.6694,.902;3.2569,.1338,-.4959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184456753 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5158,-.093,.2143;1.2042,1.1017,.4377;1.2947,-1.2173,-.0332;.6819,2.0052,.7524;2.7882,-1.0895,.0475;.8484,-2.1851,-.257;3.2835,-1.8854,-.5262;3.126,-1.1915,1.1029;-1.0074,-.0931,.1174;-1.9962,-.6172,1.2125;-1.657,1.2674,-.2404;-1.7393,-1.0588,-.864;-2.9325,-.6314,-.0054;-1.7272,-1.6202,1.5738;-2.2318,.051,2.0545;-3.152,.8284,-.3566;-1.2483,1.6781,-1.1763;-1.511,2.0157,.5526;-1.45,-2.109,-.7151;-1.7337,-.8022,-1.9342;-3.8059,1.3518,.3553;-3.5571,.966,-1.3691;2.6486,1.2655,.0726;2.7333,2.0763,-.6806;3.2317,1.6111,.964;3.2374,.1294,-.4959; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0184839330 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5097,-.0841,.1979;1.1945,1.111,.4171;1.2834,-1.2218,-.027;.6539,2.0339,.6843;2.779,-1.0922,.0442;.8271,-2.2067,-.2122;3.2721,-1.8886,-.5307;3.118,-1.1984,1.0999;-.986,-.0855,.1139;-1.9856,-.6188,1.2109;-1.6631,1.2694,-.244;-1.7385,-1.0577,-.8667;-2.9091,-.6299,.0011;-1.693,-1.6166,1.5692;-2.2173,.0474,2.0561;-3.1565,.8213,-.3486;-1.2661,1.68,-1.1853;-1.5149,2.0223,.5439;-1.4333,-2.103,-.7181;-1.7418,-.8023,-1.9376;-3.8083,1.3366,.3705;-3.5716,.9539,-1.3575;2.6528,1.2578,.0967;2.77,2.0785,-.6291;3.2187,1.566,1.0044;3.2289,.1279,-.4945; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185034727 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5243,-.0779,.1948;1.19,1.123,.3947;1.2809,-1.2254,-.0166;.6653,2.0294,.6584;2.7755,-1.0966,.0428;.8215,-2.1869,-.2098;3.2594,-1.8925,-.5418;3.1232,-1.2054,1.0945;-1.0103,-.0796,.104;-1.9658,-.6159,1.2119;-1.6652,1.2733,-.2488;-1.7283,-1.0543,-.8684;-2.9196,-.6424,.0047;-1.6691,-1.6145,1.5611;-2.1953,.046,2.0597;-3.1547,.8169,-.3418;-1.2823,1.6832,-1.1972;-1.5185,2.0312,.5353;-1.4254,-2.0993,-.7226;-1.741,-.7974,-1.9382;-3.8027,1.3266,.3857;-3.5829,.9483,-1.3452;2.6585,1.2535,.1133;2.8302,2.111,-.5761;3.207,1.5025,1.0672;3.2205,.1256,-.4955; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185283008 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5007,-.0704,.1883;1.1969,1.1247,.3837;1.2789,-1.2109,-.0189;.6523,2.0562,.6099;2.7712,-1.0993,.0426;.8176,-2.1914,-.1942;3.252,-1.8957,-.5429;3.125,-1.2112,1.0936;-.9897,-.0739,.0976;-1.9569,-.6144,1.2111;-1.6729,1.2738,-.2587;-1.7329,-1.0566,-.8693;-2.9072,-.6441,.0121;-1.6346,-1.6073,1.5611;-2.1718,.0484,2.0639;-3.1631,.8097,-.3356;-1.297,1.6765,-1.2111;-1.5168,2.0366,.5178;-1.4068,-2.0971,-.7236;-1.748,-.8009,-1.9398;-3.8021,1.3165,.4022;-3.6059,.9394,-1.3329;2.6636,1.2449,.134;2.8811,2.1157,-.5181;3.1871,1.4452,1.1061;3.2154,.1221,-.4965; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185387326 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5236,-.0607,.1787;1.1804,1.1444,.3629;1.2701,-1.218,-.0083;.6443,2.0699,.5655;2.7679,-1.1026,.037;.8029,-2.1884,-.1704;3.2361,-1.8992,-.5606;3.1318,-1.228,1.0838;-.9993,-.0687,.09;-1.943,-.6146,1.2094;-1.6796,1.2752,-.2636;-1.7303,-1.0534,-.8732;-2.9039,-.6499,.017;-1.619,-1.6039,1.56;-2.1593,.0497,2.0585;-3.1675,.8043,-.3249;-1.3182,1.6736,-1.2254;-1.5222,2.0449,.5056;-1.4054,-2.0922,-.7302;-1.7615,-.7995,-1.944;-3.8014,1.3076,.4191;-3.6231,.9336,-1.3167;2.6736,1.2349,.1556;2.8912,2.0951,-.4685;3.1843,1.4113,1.1222;3.216,.1201,-.4921; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185411933 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5091,-.0547,.1681;1.1927,1.1454,.3472;1.2711,-1.2135,-.0001;.6496,2.0788,.5222;2.7658,-1.1039,.0363;.7961,-2.1902,-.1439;3.2314,-1.898,-.5631;3.1281,-1.2322,1.0804;-.9923,-.0637,.0831;-1.9339,-.6122,1.2084;-1.6866,1.2764,-.2714;-1.7314,-1.0532,-.8757;-2.8961,-.6532,.023;-1.6051,-1.6004,1.5575;-2.1578,.0518,2.055;-3.1728,.7987,-.3156;-1.3412,1.6682,-1.2414;-1.5262,2.0547,.4896;-1.4056,-2.0915,-.7368;-1.7785,-.7999,-1.9467;-3.8005,1.2935,.4405;-3.6447,.9274,-1.299;2.671,1.2271,.1701;2.9757,2.1516,-.406;3.1573,1.3284,1.1907;3.2127,.1204,-.4931; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185641249 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5053,-.0437,.1585;1.1953,1.1533,.3359;1.2652,-1.205,.0029;.6532,2.0871,.4968;2.761,-1.1105,.0334;.7947,-2.1835,-.1297;3.2159,-1.9036,-.5798;3.1349,-1.2518,1.075;-.9951,-.0557,.0676;-1.911,-.6082,1.2069;-1.697,1.2791,-.2815;-1.7324,-1.0516,-.8796;-2.8994,-.6635,.0314;-1.5739,-1.5949,1.5573;-2.1329,.0545,2.0572;-3.1823,.7894,-.3047;-1.3577,1.6749,-1.2513;-1.5309,2.0535,.4807;-1.3949,-2.089,-.7439;-1.7855,-.7967,-1.9491;-3.8036,1.286,.4548;-3.6609,.9164,-1.2857;2.6849,1.2216,.1927;2.9599,2.1033,-.38;3.1581,1.3303,1.1894;3.2144,.1148,-.4852; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0185645199 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5186,-.0324,.1481;1.1886,1.1703,.3124;1.262,-1.1999,.0056;.6665,2.1113,.4603;2.7589,-1.1179,.0292;.7868,-2.169,-.1272;3.1999,-1.9076,-.6002;3.1435,-1.2843,1.0659;-.9898,-.0512,.0598;-1.9061,-.6075,1.2052;-1.7126,1.2793,-.2841;-1.7418,-1.0525,-.8831;-2.8874,-.6641,.0413;-1.5512,-1.589,1.5548;-2.1097,.0588,2.0583;-3.1938,.7806,-.2974;-1.3814,1.6851,-1.252;-1.5488,2.0498,.4823;-1.3937,-2.0869,-.7523;-1.8064,-.7963,-1.9513;-3.8165,1.2757,.4607;-3.6795,.8961,-1.2761;2.6903,1.2099,.2077;3.0223,2.1128,-.344;3.1393,1.2871,1.2278;3.2205,.1105,-.4721; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0166166962 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9551,-.1256,.3927;1.4404,1.0838,.6333;1.5151,-1.241,-.0481;1.1788,1.7272,1.4759;3.0152,-1.0731,.12;1.0732,-1.9465,-.7549;3.5861,-1.8637,-.3853;3.3042,-1.0471,1.1866;-1.46,-.1669,.1233;-2.3028,-.685,1.2516;-1.8147,1.2886,-.2384;-1.9426,-1.134,-.9186;-3.0265,-.5529,-.0574;-2.0784,-1.703,1.5882;-2.5641,.0046,2.0606;-3.3044,.9256,-.4092;-1.2946,1.6313,-1.1434;-1.5812,1.9902,.5745;-1.6954,-2.1877,-.7461;-1.8933,-.83,-1.9691;-3.9927,1.4084,.2974;-3.7082,1.0536,-1.4225;2.7324,1.3267,-.1464;2.6,1.9239,-1.0636;3.3882,1.9019,.536;3.3772,.1355,-.5419; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0164768529 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9786,-.1245,.412;1.462,1.086,.6445;1.5309,-1.2397,-.0364;1.2113,1.7296,1.4904;3.0334,-1.0713,.1149;1.0803,-1.9437,-.7393;3.599,-1.8615,-.3971;3.3348,-1.0447,1.1781;-1.4813,-.1743,.1247;-2.3287,-.6885,1.2497;-1.8222,1.2845,-.2372;-1.9604,-1.138,-.9203;-3.0449,-.5502,-.0634;-2.1137,-1.7082,1.5872;-2.5897,.0026,2.0575;-3.3131,.9308,-.4153;-1.2956,1.6247,-1.1395;-1.5877,1.9841,.5772;-1.7219,-2.1938,-.7488;-1.9044,-.8324,-1.97;-4.0022,1.4167,.2885;-3.7119,1.062,-1.4303;2.7436,1.3289,-.1535;2.5989,1.9228,-1.0709;3.4068,1.9069,.5195;3.3855,.1372,-.5525; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0163407279 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0015,-.123,.4327;1.4841,1.0886,.6564;1.5461,-1.2381,-.0235;1.2448,1.733,1.5048;3.0509,-1.0693,.1089;1.086,-1.9409,-.7213;3.6105,-1.8592,-.4101;3.366,-1.0418,1.1681;-1.5014,-.1818,.1263;-2.3549,-.6922,1.2473;-1.8291,1.2801,-.2356;-1.9776,-1.1418,-.9222;-3.063,-.5478,-.07;-2.149,-1.7137,1.5854;-2.6159,.0001,2.054;-3.3211,.9355,-.4218;-1.2959,1.6181,-1.1348;-1.5943,1.9774,.5806;-1.7471,-2.1995,-.7516;-1.9144,-.8347,-1.971;-4.0111,1.4245,.279;-3.7144,1.0701,-1.4385;2.7545,1.3311,-.1603;2.5968,1.9226,-1.0771;3.4257,1.9111,.5028;3.3924,.139,-.5645; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0162134013 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.023,-.1212,.4555;1.5063,1.0914,.6694;1.5603,-1.236,-.0088;1.2798,1.737,1.5206;3.0673,-1.0668,.1019;1.0898,-1.9386,-.6999;3.6197,-1.8567,-.4248;3.3979,-1.0379,1.1563;-1.5195,-.1902,.1286;-2.3815,-.6965,1.2443;-1.834,1.2748,-.2333;-1.9938,-1.1459,-.9241;-3.0802,-.5452,-.0775;-2.1859,-1.7198,1.5828;-2.6429,-.003,2.05;-3.3269,.9405,-.429;-1.2932,1.6106,-1.1287;-1.5993,1.9695,.5852;-1.7723,-2.2057,-.7544;-1.9223,-.8372,-1.972;-4.0182,1.4329,.2683;-3.7135,1.0789,-1.4479;2.7638,1.3335,-.1678;2.5916,1.9227,-1.0834;3.4442,1.9155,.4842;3.397,.141,-.5783; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0161016737 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0429,-.1192,.4803;1.5275,1.0943,.6834;1.5731,-1.2338,.008;1.3148,1.7417,1.5368;3.082,-1.0635,.094;1.0915,-1.9371,-.6747;3.6265,-1.8535,-.4406;3.43,-1.0322,1.1427;-1.5353,-.2001,.1318;-2.4085,-.7014,1.2409;-1.835,1.2684,-.2299;-2.0085,-1.1504,-.926;-3.0959,-.5421,-.0861;-2.2247,-1.7269,1.5795;-2.6702,-.0068,2.0455;-3.3291,.9463,-.437;-1.2852,1.6017,-1.1208;-1.6008,1.96,.5914;-1.7976,-2.2125,-.7573;-1.9271,-.8401,-1.9727;-4.0218,1.4428,.256;-3.7074,1.0892,-1.4584;2.7706,1.3363,-.1759;2.5826,1.9235,-1.0896;3.4609,1.9199,.464;3.3982,.1435,-.5942; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0159953048 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0635,-.1169,.5059;1.5484,1.0977,.6976;1.5852,-1.2316,.0253;1.3499,1.7467,1.5532;3.0955,-1.0601,.0858;1.0922,-1.9349,-.6492;3.6318,-1.8503,-.4566;3.4611,-1.0265,1.1284;-1.5511,-.2104,.1347;-2.435,-.7065,1.2371;-1.8348,1.2617,-.2263;-2.0228,-1.1552,-.9283;-3.1106,-.5386,-.0948;-2.2629,-1.7341,1.5755;-2.6967,-.0108,2.0407;-3.3298,.9523,-.4449;-1.2757,1.5921,-1.1125;-1.6006,1.9497,.5978;-1.8226,-2.2195,-.7607;-1.9314,-.8431,-1.9737;-4.0236,1.453,.244;-3.6998,1.1,-1.4687;2.776,1.3391,-.1843;2.5718,1.9241,-1.0959;3.4765,1.9247,.4428;3.3975,.146,-.6102; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0159245195 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;9;10;11;12;13;16;23;26;4;6;7;8;14;15;17;18;19;20;21;22;24;25/rA:26nC0C0C0H0C0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0792,-.1151,.534;1.5662,1.1007,.7131;1.5937,-1.2295,.0452;1.384,1.7518,1.5709;3.1052,-1.056,.0759;1.0882,-1.9351,-.6178;3.632,-1.8466,-.4756;3.4916,-1.0197,1.1112;-1.5608,-.222,.1395;-2.4607,-.7121,1.2325;-1.8281,1.2537,-.2208;-2.033,-1.1597,-.9304;-3.1218,-.5342,-.1053;-2.3029,-1.7423,1.5705;-2.7233,-.0156,2.0352;-3.3241,.9594,-.4541;-1.2578,1.5812,-1.1011;-1.595,1.9376,.6071;-1.8455,-2.2266,-.7639;-1.9291,-.8459,-1.9742;-4.0198,1.4651,.2294;-3.6832,1.1129,-1.4811;2.7762,1.3421,-.1936;2.5533,1.9248,-1.1026;3.4881,1.9301,.4185;3.3913,.149,-.6288; 1 open 1 0 1 -501.812104872406 -501.898995897407 -0.086891025001 -502.009475602133 -0.110479704726 -502.029230814963 -0.019755212830 -502.033216913817 -0.003986098854 -502.036298445972 -0.003081532156 -502.037480498771 -0.001182052798 -502.038302602550 -0.000822103779 -502.039228027464 -0.000925424914 -502.039906469862 -0.000678442399 -502.040351556379 -0.000445086516 -502.040463756766 -0.000112200387 -502.040541053232 -0.000077296465 -502.040567130025 -0.000026076794 -502.040573959914 -0.000006829889 -502.040574797494 -0.000000837580 -502.040552950042 0.000021847452 -502.040553327257 -0.000000377215 -502.040553343650 -0.000000016393 -502.040553351180 -0.000000007531 -502.040553357121 -0.000000005941 -502.040553360915 -0.000000003794 -502.040553363692 -0.000000002776 -502.040553364196 -0.000000000505 -502.040553364306 -0.000000000110 -502.040553364365 -0.000000000059 -502.040553364422 -0.000000000057 -502.040553364468 -0.000000000046 -502.040553364529 -0.000000000061 -502.040553364560 -0.000000000030 -502.040553364569 -0.000000000010 -502.040553364582 -0.000000000013 -502.040553364576 0.000000000006 -502.040553365 33 0.0000 4.965598308421e+02 -2.518597247040e+03 8.425667758779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. 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. 7833 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637623953. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 2.18D-01 1.29D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 5.32D-02 5.47D-02. 75 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 1.22D-03 6.26D-03. 75 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.46D-05 3.37D-04. 75 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 9.20D-08 3.22D-05. 75 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 5.16D-10 2.30D-06. 69 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 2.62D-12 1.03D-07. 24 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 1.05D-14 9.78D-09. 3 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 7.14D-17 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 546 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 181.508 12.266 144.359 0.333 12.039 112.470 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 C C C H C H H H C C C C C H H C H H H H H H C H H O 13 13 13 1 13 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 13 1 1 17 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00013 -0.00004 -0.00003 -0.00004 -0.00008 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00004 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0.8262 0.7205 0.4046 -0.5632 -0.4813 0.8765 0.0141 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 -0.6168 0.7798 -0.1069 -0.4096 -0.202 0.8896 0.6721 0.5925 0.444 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 19 H 1 -0.3577 -0.3028 0.8834 0.8964 -0.3764 0.2339 0.2617 0.8756 0.4061 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 20 H 1 -0.0701 0.9973 0.0202 0.7126 0.0359 0.7007 -0.6981 -0.0635 0.7132 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 0.0056 0.8997 -0.4366 0.8899 -0.2036 -0.4082 0.4561 0.3862 0.8017 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 -0.6911 -0.1733 0.7017 0.0651 0.952 0.2992 0.7199 -0.2524 0.6466 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 C 13 0.763 0.2988 0.5732 0.6272 -0.5568 -0.5446 0.1565 0.7751 -0.6122 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.9736 -0.0063 0.228 -0.1884 -0.5856 0.7884 -0.1285 0.8106 0.5714 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 H 1 -4.89607724e-01 2.49405431e-01 1.79916348e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 1 6 1 1 1 6 6 6 6 6 1 1 6 1 1 1 1 1 1 6 1 1 8 -0.000000122 -0.000000520 0.000000166 0.000000365 0.000000324 -0.000000373 -0.000000617 -0.000000580 0.000000668 0.000000352 0.000000282 -0.000000691 -0.000000167 -0.000000634 0.000000943 -0.000000444 -0.000000681 0.000000994 -0.000000391 -0.000001271 0.000001137 -0.000000320 -0.000000366 0.000000667 -0.000000003 0.000000789 0.000000140 -0.000000442 0.000001052 -0.000000520 0.000000652 0.000000089 -0.000000659 -0.000000201 0.000000100 0.000000262 -0.000000311 0.000000717 0.000000543 -0.000000581 0.000001162 0.000000752 -0.000000186 0.000001739 0.000000041 -0.000000005 0.000000575 -0.000000659 0.000000361 -0.000000256 -0.000000705 0.000000490 0.000000574 -0.000001043 -0.000000562 0.000000088 0.000000937 -0.000000074 -0.000000580 0.000000373 0.000000550 0.000000982 -0.000001154 0.000000368 0.000000263 -0.000000585 0.000000466 -0.000000828 -0.000000174 0.000000574 -0.000001134 -0.000000693 0.000000359 -0.000000731 -0.000000761 -0.000000111 -0.000001156 0.000000393 0.000001739 0.000000644 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -501.822292080170 -501.905651499313 -0.083359419143 -502.010037925127 -0.104386425814 -502.029460206526 -0.019422281399 -502.033278881438 -0.003818674912 -502.036314641531 -0.003035760094 -502.037467058212 -0.001152416681 -502.038273569357 -0.000806511144 -502.039171003864 -0.000897434508 -502.039859755395 -0.000688751531 -502.040345075586 -0.000485320190 -502.040477255669 -0.000132180083 -502.040570683112 -0.000093427444 -502.040608131792 -0.000037448680 -502.040616110195 -0.000007978403 -502.040617266911 -0.000001156716 -502.040588276061 0.000028990849 -502.040588629182 -0.000000353120 -502.040588648406 -0.000000019224 -502.040588668485 -0.000000020079 -502.040588678333 -0.000000009848 -502.040588685139 -0.000000006806 -502.040588687602 -0.000000002463 -502.040588687977 -0.000000000375 -502.040588688063 -0.000000000086 -502.040588688082 -0.000000000020 -502.040588688091 -0.000000000008 -502.040588688090 0.000000000001 -502.040588688104 -0.000000000014 -502.040588688112 -0.000000000009 -502.040588688115 -0.000000000003 -502.040588688120 -0.000000000005 -502.040588688122 -0.000000000001 -502.040588688123 -0.000000000002 -502.040588688 34 0.0000 4.965544996646e+02 -2.522016635430e+03 8.442813918676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.833021097425 -501.912924306288 -0.079903208863 -502.011288839410 -0.098364533122 -502.030100563935 -0.018811724525 -502.033689055890 -0.003588491956 -502.036595669704 -0.002906613814 -502.037676092709 -0.001080423005 -502.038440116576 -0.000764023868 -502.039252791465 -0.000812674888 -502.039879628912 -0.000626837447 -502.040395350822 -0.000515721910 -502.040556894316 -0.000161543494 -502.040682456201 -0.000125561885 -502.040738594764 -0.000056138564 -502.040747718760 -0.000009123996 -502.040749102949 -0.000001384189 -502.040718442855 0.000030660094 -502.040718787221 -0.000000344366 -502.040718817027 -0.000000029806 -502.040718833180 -0.000000016153 -502.040718849887 -0.000000016707 -502.040718859757 -0.000000009870 -502.040718864539 -0.000000004782 -502.040718865114 -0.000000000575 -502.040718865251 -0.000000000137 -502.040718865325 -0.000000000074 -502.040718865392 -0.000000000067 -502.040718865484 -0.000000000091 -502.040718865653 -0.000000000169 -502.040718865824 -0.000000000171 -502.040718865847 -0.000000000024 -502.040718865849 -0.000000000002 -502.040718866 32 0.0000 4.965475417861e+02 -2.525491606928e+03 8.460245616851e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.845349166467 -501.921659863710 -0.076310697243 -502.013672203359 -0.092012339649 -502.031524361168 -0.017852157809 -502.034768817367 -0.003244456199 -502.037406827401 -0.002638010033 -502.038343041243 -0.000936213843 -502.039003070151 -0.000660028908 -502.039641042787 -0.000637972636 -502.040138490766 -0.000497447979 -502.040603862065 -0.000465371299 -502.040772659975 -0.000168797910 -502.040912884631 -0.000140224656 -502.041011897406 -0.000099012775 -502.041039802072 -0.000027904666 -502.041044452747 -0.000004650675 -502.041044769697 -0.000000316950 -502.041044882903 -0.000000113206 -502.041020051739 0.000024831164 -502.041020415643 -0.000000363904 -502.041020426347 -0.000000010704 -502.041020435909 -0.000000009562 -502.041020438171 -0.000000002262 -502.041020439134 -0.000000000963 -502.041020439854 -0.000000000720 -502.041020440111 -0.000000000257 -502.041020440198 -0.000000000087 -502.041020440234 -0.000000000035 -502.041020440243 -0.000000000009 -502.041020440 29 0.0000 4.965362539948e+02 -2.528970647488e+03 8.477726008979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.859108965959 -501.931945145741 -0.072836179782 -502.017568319554 -0.085623173813 -502.034284814484 -0.016716494930 -502.037057166769 -0.002772352285 -502.039249341636 -0.002192174867 -502.039965374941 -0.000716033305 -502.040451984140 -0.000486609199 -502.040844450751 -0.000392466611 -502.041137821539 -0.000293370788 -502.041413431887 -0.000275610348 -502.041520023284 -0.000106591397 -502.041587993009 -0.000067969725 -502.041630285691 -0.000042292682 -502.041642801610 -0.000012515919 -502.041646947529 -0.000004145919 -502.041648118091 -0.000001170561 -502.041648541262 -0.000000423171 -502.041648893055 -0.000000351793 -502.041649087339 -0.000000194284 -502.041630603715 0.000018483624 -502.041630888737 -0.000000285023 -502.041630896112 -0.000000007375 -502.041630898304 -0.000000002191 -502.041630899649 -0.000000001345 -502.041630900582 -0.000000000933 -502.041630901984 -0.000000001402 -502.041630904035 -0.000000002051 -502.041630907079 -0.000000003044 -502.041630914800 -0.000000007722 -502.041630926815 -0.000000012015 -502.041630942090 -0.000000015275 -502.041630946175 -0.000000004085 -502.041630947456 -0.000000001281 -502.041630947636 -0.000000000181 -502.041630947649 -0.000000000012 -502.041630947649 0.000000000000 -502.041630947648 0.000000000001 -502.041630947652 -0.000000000005 -502.041630948 39 0.0465 4.965221473128e+02 -2.532377473131e+03 8.494880907720e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0465 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.880312508079 -501.948620419798 -0.068307911719 -502.025802099550 -0.077181679752 -502.041131507193 -0.015329407643 -502.043166000291 -0.002034493098 -502.044573287924 -0.001407287632 -502.044930462699 -0.000357174775 -502.045118261876 -0.000187799177 -502.045210916739 -0.000092654863 -502.045262112664 -0.000051195925 -502.045299038271 -0.000036925607 -502.045311616825 -0.000012578555 -502.045315547577 -0.000003930752 -502.045316461154 -0.000000913577 -502.045289414183 0.000027046971 -502.045289720043 -0.000000305860 -502.045289737365 -0.000000017322 -502.045289742383 -0.000000005018 -502.045289746116 -0.000000003733 -502.045289747668 -0.000000001552 -502.045289748434 -0.000000000766 -502.045289748644 -0.000000000210 -502.045289748709 -0.000000000065 -502.045289748747 -0.000000000038 -502.045289748754 -0.000000000007 -502.045289748760 -0.000000000006 -502.045289748767 -0.000000000007 -502.045289748770 -0.000000000003 -502.045289748767 0.000000000003 -502.045289749 29 0.4706 4.965084180010e+02 -2.534874368888e+03 8.507623693140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.4706 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.907972716989 -501.971362962958 -0.063390245969 -502.040256463600 -0.068893500642 -502.054179068154 -0.013922604553 -502.055627541410 -0.001448473256 -502.056441395552 -0.000813854142 -502.056580231821 -0.000138836269 -502.056626090533 -0.000045858712 -502.056634708448 -0.000008617914 -502.056636181473 -0.000001473026 -502.056591465561 0.000044715912 -502.056591793668 -0.000000328107 -502.056591814754 -0.000000021086 -502.056591827398 -0.000000012644 -502.056591833423 -0.000000006024 -502.056591835673 -0.000000002250 -502.056591836541 -0.000000000868 -502.056591836807 -0.000000000266 -502.056591836864 -0.000000000057 -502.056591836881 -0.000000000017 -502.056591836876 0.000000000004 -502.056591837 21 0.8173 4.963907381343e+02 -2.534293392109e+03 8.505575836696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.931594435835 -501.991999686271 -0.060405250436 -502.056042145095 -0.064042458823 -502.069569073393 -0.013526928298 -502.070857604861 -0.001288531468 -502.071585166306 -0.000727561445 -502.071712666458 -0.000127500152 -502.071756112755 -0.000043446297 -502.071766251144 -0.000010138389 -502.071767826973 -0.000001575829 -502.071725989291 0.000041837682 -502.071726370265 -0.000000380974 -502.071726409637 -0.000000039372 -502.071726423156 -0.000000013519 -502.071726436566 -0.000000013409 -502.071726441133 -0.000000004567 -502.071726442527 -0.000000001394 -502.071726442738 -0.000000000211 -502.071726442763 -0.000000000024 -502.071726442774 -0.000000000012 -502.071726443 20 0.9496 4.962644558197e+02 -2.533901238806e+03 8.504415061492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9496 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.953716063192 -502.011403188975 -0.057687125783 -502.071372550816 -0.059969361841 -502.084254897678 -0.012882346863 -502.085480116125 -0.001225218447 -502.086181044330 -0.000700928205 -502.086302277977 -0.000121233646 -502.086339426525 -0.000037148548 -502.086346872445 -0.000007445921 -502.086327493402 0.000019379044 -502.086327998044 -0.000000504642 -502.086328082738 -0.000000084694 -502.086328121936 -0.000000039198 -502.086328157058 -0.000000035121 -502.086328167407 -0.000000010350 -502.086328170222 -0.000000002815 -502.086328170600 -0.000000000379 -502.086328170653 -0.000000000052 -502.086328170655 -0.000000000003 -502.086328171 19 1.0000 4.961621082026e+02 -2.534284442640e+03 8.506902851114e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.974847346489 -502.029206458068 -0.054359111578 -502.083558422950 -0.054351964882 -502.096130910959 -0.012572488009 -502.097228200844 -0.001097289885 -502.097855652257 -0.000627451413 -502.097961668447 -0.000106016190 -502.097989816897 -0.000028148450 -502.097995039486 -0.000005222588 -502.097970978827 0.000024060659 -502.097971510359 -0.000000531533 -502.097971593790 -0.000000083430 -502.097971627885 -0.000000034095 -502.097971662258 -0.000000034373 -502.097971671391 -0.000000009133 -502.097971673785 -0.000000002394 -502.097971674126 -0.000000000341 -502.097971674177 -0.000000000052 -502.097971674195 -0.000000000018 -502.097971674 19 1.0217 4.961081166357e+02 -2.535905317528e+03 8.515221189507e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0217 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.992313900206 -502.043212111221 -0.050898211015 -502.092244053301 -0.049031942080 -502.104274801026 -0.012030747725 -502.105234481231 -0.000959680205 -502.105785762796 -0.000551281566 -502.105876860098 -0.000091097302 -502.105896588327 -0.000019728228 -502.105900233732 -0.000003645405 -502.105869631396 0.000030602336 -502.105870117423 -0.000000486028 -502.105870189437 -0.000000072014 -502.105870217901 -0.000000028464 -502.105870246980 -0.000000029079 -502.105870254175 -0.000000007195 -502.105870256136 -0.000000001962 -502.105870256432 -0.000000000295 -502.105870256479 -0.000000000047 -502.105870256485 -0.000000000006 -502.105870256 19 1.0313 4.961223555775e+02 -2.539160439126e+03 8.531250808355e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0313 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.003208210151 -502.051847170019 -0.048638959868 -502.097772424895 -0.045925254876 -502.109299749187 -0.011527324291 -502.110166813204 -0.000867064017 -502.110651722705 -0.000484909501 -502.110728085714 -0.000076363009 -502.110741908759 -0.000013823045 -502.110744549298 -0.000002640538 -502.110710299295 0.000034250003 -502.110710763477 -0.000000464181 -502.110710818645 -0.000000055169 -502.110710840443 -0.000000021798 -502.110710859725 -0.000000019282 -502.110710865960 -0.000000006235 -502.110710867876 -0.000000001916 -502.110710868124 -0.000000000248 -502.110710868165 -0.000000000042 -502.110710868167 -0.000000000002 -502.110710868 19 1.0341 4.962053427393e+02 -2.543785747678e+03 8.553726454314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0341 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.008265469325 -502.056121686604 -0.047856217279 -502.100882408962 -0.044760722358 -502.112503106681 -0.011620697719 -502.113334231271 -0.000831124590 -502.113796795858 -0.000462564587 -502.113868924372 -0.000072128514 -502.113880996610 -0.000012072238 -502.113883432577 -0.000002435968 -502.113855704762 0.000027727816 -502.113856167333 -0.000000462571 -502.113856220694 -0.000000053361 -502.113856244726 -0.000000024032 -502.113856264333 -0.000000019607 -502.113856271266 -0.000000006933 -502.113856273218 -0.000000001952 -502.113856273469 -0.000000000251 -502.113856273522 -0.000000000053 -502.113856273531 -0.000000000009 -502.113856274 19 1.0354 4.963218620105e+02 -2.548711416436e+03 8.577515822767e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0354 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.011739655244 -502.058970336380 -0.047230681136 -502.103051148449 -0.044080812069 -502.113965189175 -0.010914040726 -502.114718467117 -0.000753277942 -502.115112834202 -0.000394367086 -502.115171869618 -0.000059035415 -502.115181043762 -0.000009174144 -502.115176825740 0.000004218022 -502.115177405833 -0.000000580093 -502.115177494600 -0.000000088767 -502.115177543389 -0.000000048789 -502.115177574926 -0.000000031537 -502.115177582383 -0.000000007456 -502.115177584242 -0.000000001859 -502.115177584613 -0.000000000371 -502.115177584704 -0.000000000091 -502.115177584729 -0.000000000025 -502.115177584730 -0.000000000002 -502.115177585 19 1.0331 4.963330313201e+02 -2.551006925592e+03 8.588901007067e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0331 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.016492796059 -502.063180202878 -0.046687406819 -502.106546957174 -0.043366754296 -502.117648515211 -0.011101558037 -502.118383218260 -0.000734703049 -502.118777352063 -0.000394133803 -502.118836825396 -0.000059473333 -502.118845942496 -0.000009117099 -502.118837846641 0.000008095854 -502.118838428686 -0.000000582044 -502.118838525302 -0.000000096617 -502.118838586814 -0.000000061512 -502.118838624864 -0.000000038051 -502.118838633096 -0.000000008231 -502.118838635113 -0.000000002017 -502.118838635514 -0.000000000402 -502.118838635602 -0.000000000088 -502.118838635626 -0.000000000024 -502.118838635624 0.000000000002 -502.118838636 19 1.0357 4.963959168837e+02 -2.553705428401e+03 8.601993257175e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0357 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.017660536612 -502.064363944843 -0.046703408232 -502.107721422225 -0.043357477382 -502.118699152969 -0.010977730744 -502.119414171131 -0.000715018161 -502.119794535469 -0.000380364339 -502.119852054156 -0.000057518687 -502.119861304625 -0.000009250469 -502.119863745826 -0.000002441201 -502.119864269389 -0.000000523564 -502.119864345983 -0.000000076594 -502.119864391483 -0.000000045500 -502.119864417452 -0.000000025969 -502.119864423006 -0.000000005554 -502.119864424392 -0.000000001386 -502.119864424692 -0.000000000300 -502.119864424777 -0.000000000086 -502.119864424796 -0.000000000019 -502.119864424809 -0.000000000013 -502.119864425 19 1.0362 4.964416733230e+02 -2.556571319496e+03 8.616005198013e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0362 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.020071850162 -502.066261714015 -0.046189863852 -502.108842646417 -0.042580932402 -502.119848139505 -0.011005493088 -502.120548199191 -0.000700059686 -502.120902241255 -0.000354042064 -502.120954163859 -0.000051922604 -502.120961629890 -0.000007466031 -502.120952076600 0.000009553290 -502.120952559830 -0.000000483230 -502.120952622279 -0.000000062449 -502.120952664721 -0.000000042442 -502.120952685066 -0.000000020345 -502.120952689429 -0.000000004362 -502.120952690532 -0.000000001104 -502.120952690792 -0.000000000260 -502.120952690854 -0.000000000062 -502.120952690870 -0.000000000016 -502.120952690868 0.000000000001 -502.120952691 19 1.0357 4.964564844067e+02 -2.558322752841e+03 8.624715150022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0357 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.022157337361 -502.068500671198 -0.046343333836 -502.112125493755 -0.043624822557 -502.122924688994 -0.010799195239 -502.123642117177 -0.000717428183 -502.124016636506 -0.000374519329 -502.124069283897 -0.000052647390 -502.124077743023 -0.000008459126 -502.124068094715 0.000009648308 -502.124068586668 -0.000000491953 -502.124068652249 -0.000000065582 -502.124068691796 -0.000000039547 -502.124068712120 -0.000000020324 -502.124068716461 -0.000000004341 -502.124068717518 -0.000000001057 -502.124068717774 -0.000000000256 -502.124068717837 -0.000000000063 -502.124068717858 -0.000000000021 -502.124068717866 -0.000000000008 -502.124068718 19 1.0374 4.965063050086e+02 -2.560538432109e+03 8.635526811976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0374 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.024038224633 -502.070201717733 -0.046163493100 -502.113526751547 -0.043325033815 -502.124264688567 -0.010737937019 -502.124969386522 -0.000704697955 -502.125331277919 -0.000361891397 -502.125381759638 -0.000050481719 -502.125389719018 -0.000007959380 -502.125372728667 0.000016990351 -502.125373209006 -0.000000480339 -502.125373264126 -0.000000055120 -502.125373297175 -0.000000033049 -502.125373311956 -0.000000014781 -502.125373315307 -0.000000003351 -502.125373316087 -0.000000000781 -502.125373316281 -0.000000000193 -502.125373316329 -0.000000000048 -502.125373316343 -0.000000000015 -502.125373316344 -0.000000000001 -502.125373316 19 1.0374 4.965484190112e+02 -2.563141983142e+03 8.648322003459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0374 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.020799896641 -502.067762996462 -0.046963099821 -502.113657068769 -0.045894072307 -502.124630514319 -0.010973445550 -502.125461794520 -0.000831280201 -502.125881030455 -0.000419235936 -502.125931529633 -0.000050499178 -502.125940603532 -0.000009073899 -502.125918905500 0.000021698032 -502.125919432673 -0.000000527173 -502.125919501902 -0.000000069229 -502.125919541106 -0.000000039204 -502.125919559896 -0.000000018790 -502.125919563966 -0.000000004070 -502.125919565006 -0.000000001040 -502.125919565234 -0.000000000228 -502.125919565303 -0.000000000069 -502.125919565313 -0.000000000010 -502.125919565316 -0.000000000003 -502.125919565 19 1.0394 4.965733897398e+02 -2.565077015093e+03 8.657843445323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0394 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.019813159528 -502.067428124263 -0.047614964735 -502.113759551455 -0.046331427193 -502.125006694805 -0.011247143349 -502.125841386298 -0.000834691493 -502.126261106079 -0.000419719781 -502.126310476252 -0.000049370173 -502.126319142149 -0.000008665897 -502.126301964336 0.000017177814 -502.126302481837 -0.000000517501 -502.126302544513 -0.000000062676 -502.126302581674 -0.000000037161 -502.126302598201 -0.000000016528 -502.126302601838 -0.000000003637 -502.126302602736 -0.000000000898 -502.126302602939 -0.000000000203 -502.126302602992 -0.000000000053 -502.126302603004 -0.000000000012 -502.126302603008 -0.000000000004 -502.126302603 19 1.0380 4.965849899327e+02 -2.565181698304e+03 8.658336446873e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0380 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.024801337109 -502.070823221366 -0.046021884257 -502.114826048993 -0.044002827627 -502.125814834053 -0.010988785059 -502.126589884226 -0.000775050173 -502.126973288645 -0.000383404420 -502.127021278930 -0.000047990285 -502.127029712185 -0.000008433255 -502.127006358730 0.000023353455 -502.127006868908 -0.000000510178 -502.127006927893 -0.000000058986 -502.127006962719 -0.000000034825 -502.127006976734 -0.000000014016 -502.127006979990 -0.000000003255 -502.127006980814 -0.000000000825 -502.127006980999 -0.000000000184 -502.127006981049 -0.000000000051 -502.127006981062 -0.000000000013 -502.127006981065 -0.000000000003 -502.127006981 19 1.0408 4.965716123748e+02 -2.566286767132e+03 8.663895637603e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0408 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.012380482332 -502.061797990150 -0.049417507817 -502.114084191737 -0.052286201588 -502.125803312638 -0.011719120901 -502.126943774458 -0.001140461820 -502.127497198236 -0.000553423778 -502.127548320044 -0.000051121808 -502.127558589290 -0.000010269246 -502.127530116887 0.000028472404 -502.127530713365 -0.000000596479 -502.127530801309 -0.000000087944 -502.127530848191 -0.000000046881 -502.127530871736 -0.000000023545 -502.127530876276 -0.000000004540 -502.127530877464 -0.000000001188 -502.127530877736 -0.000000000272 -502.127530877808 -0.000000000072 -502.127530877817 -0.000000000009 -502.127530877830 -0.000000000013 -502.127530878 19 1.0396 4.966413307838e+02 -2.566589146643e+03 8.665067376825e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0396 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.017731149497 -502.065795481358 -0.048064331862 -502.114665217331 -0.048869735973 -502.125939536219 -0.011274318888 -502.126921523121 -0.000981986902 -502.127405489763 -0.000483966642 -502.127454602077 -0.000049112314 -502.127464286311 -0.000009684234 -502.127432568561 0.000031717750 -502.127433174367 -0.000000605805 -502.127433260287 -0.000000085921 -502.127433305085 -0.000000044798 -502.127433328352 -0.000000023266 -502.127433333287 -0.000000004935 -502.127433334634 -0.000000001347 -502.127433334933 -0.000000000299 -502.127433334996 -0.000000000064 -502.127433335017 -0.000000000021 -502.127433335016 0.000000000002 -502.127433335 19 1.0417 4.965688204969e+02 -2.566731379662e+03 8.666113000704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0417 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.019255075087 -502.067022789284 -0.047767714198 -502.115781125013 -0.048758335729 -502.127164228543 -0.011383103530 -502.128123804261 -0.000959575718 -502.128595232896 -0.000471428635 -502.128642212169 -0.000046979272 -502.128651463095 -0.000009250926 -502.128629018406 0.000022444689 -502.128629629079 -0.000000610673 -502.128629708376 -0.000000079297 -502.128629747203 -0.000000038827 -502.128629766438 -0.000000019236 -502.128629770277 -0.000000003839 -502.128629771391 -0.000000001114 -502.128629771643 -0.000000000252 -502.128629771708 -0.000000000065 -502.128629771731 -0.000000000023 -502.128629771731 0.000000000000 -502.128629772 19 1.0424 4.966263493363e+02 -2.566952196839e+03 8.666963891348e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0424 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -502.002721469573 -502.053748785735 -0.051027316163 -502.112989008641 -0.059240222906 -502.126344384397 -0.013355375756 -502.128102640860 -0.001758256463 -502.128890736625 -0.000788095766 -502.128947812712 -0.000057076087 -502.128961129232 -0.000013316520 -502.128963595282 -0.000002466050 -502.128936378691 0.000027216592 -502.128936830237 -0.000000451546 -502.128936871756 -0.000000041519 -502.128936889144 -0.000000017389 -502.128936900089 -0.000000010945 -502.128936904344 -0.000000004255 -502.128936905522 -0.000000001179 -502.128936905711 -0.000000000189 -502.128936905730 -0.000000000019 -502.128936905728 0.000000000002 -502.128936906 19 1.0416 4.966173153981e+02 -2.566521656262e+03 8.664828323032e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0416 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.801635096751 -501.892369127864 -0.090734031113 -502.009337182472 -0.116968054608 -502.029232779290 -0.019895596819 -502.033349102547 -0.004116323257 -502.036412803088 -0.003063700540 -502.037592529296 -0.001179726208 -502.038404962310 -0.000812433014 -502.039342423678 -0.000937461368 -502.040004190128 -0.000661766451 -502.040395754730 -0.000391564602 -502.040490775885 -0.000095021155 -502.040553335283 -0.000062559398 -502.040578496398 -0.000025161115 -502.040583816299 -0.000005319901 -502.040577126329 0.000006689970 -502.040577534465 -0.000000408136 -502.040577558587 -0.000000024121 -502.040577582589 -0.000000024002 -502.040577594697 -0.000000012108 -502.040577602690 -0.000000007994 -502.040577607517 -0.000000004827 -502.040577609056 -0.000000001539 -502.040577609662 -0.000000000605 -502.040577610110 -0.000000000448 -502.040577610461 -0.000000000351 -502.040577610940 -0.000000000479 -502.040577611173 -0.000000000233 -502.040577611211 -0.000000000038 -502.040577611215 -0.000000000005 -502.040577611219 -0.000000000003 -502.040577611 31 0.0000 4.965630822771e+02 -2.515199890050e+03 8.408638496527e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.792595790107 -501.886823233769 -0.094227443662 -502.009493706967 -0.122670473198 -502.029369571033 -0.019875864065 -502.033575920431 -0.004206349398 -502.036586954113 -0.003011033682 -502.037752533193 -0.001165579080 -502.038545904105 -0.000793370912 -502.039467436786 -0.000921532681 -502.040101734384 -0.000634297598 -502.040469027039 -0.000367292655 -502.040553720963 -0.000084693924 -502.040612059790 -0.000058338827 -502.040634118349 -0.000022058559 -502.040638926858 -0.000004808509 -502.040631314849 0.000007612009 -502.040631696103 -0.000000381254 -502.040631719133 -0.000000023030 -502.040631738191 -0.000000019059 -502.040631749552 -0.000000011361 -502.040631757276 -0.000000007724 -502.040631761684 -0.000000004409 -502.040631763152 -0.000000001467 -502.040631763868 -0.000000000717 -502.040631764462 -0.000000000594 -502.040631764919 -0.000000000457 -502.040631765439 -0.000000000520 -502.040631765637 -0.000000000198 -502.040631765671 -0.000000000034 -502.040631765677 -0.000000000006 -502.040631765674 0.000000000003 -502.040631766 31 0.0000 4.965624215717e+02 -2.511968551151e+03 8.392469430567e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.784091536748 -501.881729992633 -0.097638455885 -502.009890333474 -0.128160340841 -502.029581795480 -0.019691462006 -502.033857997531 -0.004276202051 -502.036793186849 -0.002935189317 -502.037932261959 -0.001139075111 -502.038692376056 -0.000760114096 -502.039589133924 -0.000896757869 -502.040213458568 -0.000624324643 -502.040556930094 -0.000343471527 -502.040635156983 -0.000078226888 -502.040689971050 -0.000054814067 -502.040711125469 -0.000021154419 -502.040715783786 -0.000004658317 -502.040706616707 0.000009167079 -502.040706979005 -0.000000362298 -502.040707003567 -0.000000024562 -502.040707021544 -0.000000017977 -502.040707033054 -0.000000011510 -502.040707040956 -0.000000007902 -502.040707045758 -0.000000004801 -502.040707047878 -0.000000002120 -502.040707048958 -0.000000001080 -502.040707049725 -0.000000000767 -502.040707050237 -0.000000000512 -502.040707050745 -0.000000000508 -502.040707050926 -0.000000000181 -502.040707050949 -0.000000000023 -502.040707050954 -0.000000000005 -502.040707051 30 0.0000 4.965622611657e+02 -2.508869726328e+03 8.376958084165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.776265425772 -501.877137414153 -0.100871988381 -502.010344950128 -0.133207535975 -502.029823074627 -0.019478124499 -502.034154509237 -0.004331434610 -502.037000870584 -0.002846361348 -502.038111622248 -0.001110751664 -502.038843138203 -0.000731515955 -502.039713575572 -0.000870437369 -502.040311121965 -0.000597546393 -502.040634858349 -0.000323736384 -502.040712669034 -0.000077810685 -502.040766132963 -0.000053463928 -502.040787430480 -0.000021297517 -502.040791663618 -0.000004233138 -502.040780853669 0.000010809949 -502.040781202909 -0.000000349241 -502.040781226049 -0.000000023140 -502.040781240616 -0.000000014567 -502.040781250984 -0.000000010368 -502.040781258541 -0.000000007557 -502.040781263262 -0.000000004721 -502.040781265622 -0.000000002360 -502.040781266935 -0.000000001313 -502.040781267934 -0.000000001000 -502.040781268556 -0.000000000622 -502.040781269031 -0.000000000475 -502.040781269218 -0.000000000186 -502.040781269237 -0.000000000020 -502.040781269243 -0.000000000006 -502.040781269 30 0.0000 4.965601757764e+02 -2.505980150820e+03 8.362508226639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.769074032922 -501.872980031569 -0.103905998648 -502.010805339669 -0.137825308100 -502.030070000068 -0.019264660399 -502.034451536659 -0.004381536591 -502.037209186634 -0.002757649976 -502.038290984400 -0.001081797766 -502.038994012978 -0.000703028578 -502.039818953240 -0.000824940261 -502.040387998261 -0.000569045021 -502.040706294297 -0.000318296036 -502.040779999087 -0.000073704789 -502.040832861068 -0.000052861982 -502.040853136930 -0.000020275862 -502.040857550659 -0.000004413729 -502.040851238785 0.000006311875 -502.040851601888 -0.000000363103 -502.040851627219 -0.000000025331 -502.040851638312 -0.000000011093 -502.040851648290 -0.000000009978 -502.040851656079 -0.000000007789 -502.040851661801 -0.000000005722 -502.040851664173 -0.000000002372 -502.040851665598 -0.000000001426 -502.040851666722 -0.000000001123 -502.040851667364 -0.000000000642 -502.040851667844 -0.000000000480 -502.040851668039 -0.000000000195 -502.040851668048 -0.000000000010 -502.040851668058 -0.000000000010 -502.040851668 30 0.0000 4.965570947356e+02 -2.503443498205e+03 8.349830248247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.761263458275 -501.868506705262 -0.107243246987 -502.011334824058 -0.142828118795 -502.030339680852 -0.019004856794 -502.034768480901 -0.004428800049 -502.037426497153 -0.002658016252 -502.038472768745 -0.001046271592 -502.039142843875 -0.000670075130 -502.039923834714 -0.000780990839 -502.040463137036 -0.000539302321 -502.040763791887 -0.000300654851 -502.040837013523 -0.000073221636 -502.040889272515 -0.000052258992 -502.040909899087 -0.000020626572 -502.040913998079 -0.000004098992 -502.040917848421 -0.000003850342 -502.040918280711 -0.000000432290 -502.040918308927 -0.000000028216 -502.040918320628 -0.000000011701 -502.040918329605 -0.000000008977 -502.040918336229 -0.000000006624 -502.040918342267 -0.000000006038 -502.040918345402 -0.000000003135 -502.040918347073 -0.000000001671 -502.040918348330 -0.000000001256 -502.040918348977 -0.000000000648 -502.040918349451 -0.000000000473 -502.040918349639 -0.000000000188 -502.040918349652 -0.000000000013 -502.040918349658 -0.000000000005 -502.040918350 30 0.0000 4.965576060801e+02 -2.501120606715e+03 8.338192239542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -501.755540477654 -501.865262356145 -0.109721878491 -502.011759206802 -0.146496850657 -502.030549538001 -0.018790331199 -502.035021281148 -0.004471743147 -502.037602286263 -0.002581005115 -502.038620460699 -0.001018174436 -502.039261319827 -0.000640859127 -502.039995993100 -0.000734673273 -502.040513253639 -0.000517260539 -502.040813750051 -0.000300496411 -502.040886426142 -0.000072676091 -502.040938506287 -0.000052080145 -502.040958308752 -0.000019802465 -502.040962664543 -0.000004355791 -502.040977560644 -0.000014896101 -502.040977973887 -0.000000413244 -502.040978000516 -0.000000026628 -502.040978011799 -0.000000011284 -502.040978021693 -0.000000009893 -502.040978029132 -0.000000007439 -502.040978035693 -0.000000006561 -502.040978038604 -0.000000002911 -502.040978040308 -0.000000001704 -502.040978041671 -0.000000001362 -502.040978042384 -0.000000000713 -502.040978042912 -0.000000000528 -502.040978043087 -0.000000000175 -502.040978043106 -0.000000000019 -502.040978043109 -0.000000000003 -502.040978043 30 0.0000 4.965497135059e+02 -2.499408992599e+03 8.329675167571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094652 LenY= 3221031711 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 154.586 8.196 142.919 -1.963 11.491 113.281 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 C C C H C H H H C C C C C H H C H H H H H H C H H O 13 13 13 1 13 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 13 1 1 17 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00006 0.00010 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00018 -0.00004 -0.00007 -0.00004 -0.00020 0.00001 0.00002 0.00005 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00004 -0.00002 0.00004 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00001 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