Gaussian 16 GINC-N7004 ZW519 C-TS-cyclobutane-allene-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 38 38 220 (5D, 7F) def2SVP 72 72 72 72 72 72 72 72 72 C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3568,.4638,.2839;-3.3859,.7494,.4102;-3.4037,-.4238,-.5177;-1.9608,-.857,-.2192;-1.3177,.6636,1.3598;-1.3825,1.3097,-.4098;-3.6505,1.7505,.0577;-3.6423,.564,1.4586;-4.1699,-1.188,-.3133;-3.5111,-.1053,-1.5654;-1.9343,-1.5947,.5966;-1.3821,-1.2762,-1.0592;.3982,.2573,.1641;.8435,-1.0111,.4144;1.1572,1.2831,-.2758;2.1644,-1.3421,-.2236;.4283,-1.6368,1.2103;2.6638,1.1763,-.1881;.7259,2.1487,-.79;3.1537,-.2315,.203;2.0831,-1.3564,-1.3252;2.5361,-2.3295,.0883;3.0923,1.9246,.5024;3.0593,1.4428,-1.1854;3.2724,-.2904,1.2973;4.1509,-.4137,-.2303; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542641.1.houk_pod_xgold.q/Gau-3228.inp" -scrdir="/work/9542641.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=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=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=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=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 C-TS-cyclobutane-allene-fo_tight_redo 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 12 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 16 16 16 18 18 18 20 20 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 20 23 24 25 26 1.537 1.095 1.0942 1.7712 1.4959 1.0938 1.0951 1.5359 1.1013 1.1003 1.1002 1.1029 1.3674 1.3498 1.5038 1.0942 1.5129 1.0953 1.5472 1.1047 1.1002 1.5411 1.1047 1.1055 1.1023 1.1025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 18 18 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 119.5005 116.5908 105.4894 118.8571 93.0 94.0431 120.9961 117.2741 114.0065 95.1314 115.9418 111.3961 114.9471 110.9991 108.0419 100.977 108.9081 111.7003 110.8465 116.8832 107.2935 114.7368 119.3814 125.5561 114.3656 122.6854 121.0641 119.1708 122.1516 118.3702 106.6581 111.1775 111.9633 109.3461 110.4914 107.2139 113.3139 112.006 106.6721 109.6863 109.6001 105.1805 112.4898 107.7089 110.5705 109.5731 109.804 106.4919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 17 17 17 13 13 13 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 17 16 17 18 19 18 19 20 21 22 20 21 22 20 23 24 20 23 24 18 25 26 18 25 26 18 25 26 16 25 26 16 25 26 16 25 26 95.3216 -21.3973 -139.7243 -59.2764 -175.9953 65.6777 -162.0169 81.2642 -37.0628 -34.5374 139.2712 87.2126 -98.9788 -153.5651 20.2435 126.0142 -113.0141 11.0778 -86.4513 34.5204 158.6122 -23.1997 92.0822 -144.5728 -144.948 -29.6661 93.6789 92.0655 -152.6526 -29.3077 155.3708 -40.1327 -17.9958 146.5007 171.2043 -15.2699 -15.7111 157.8147 52.9838 -66.1436 173.9589 -111.7897 129.0828 9.1854 9.392 -115.3455 130.0806 -164.3794 70.8831 -43.6908 -56.9846 63.8671 179.8516 63.3272 -175.8211 -59.8366 -178.8948 -58.0432 57.9414 27.3895 -92.3866 150.981 153.3718 33.5957 -83.0366 -91.6279 148.5961 31.9637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 230 A 220 A 362 230 518.2060701627 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.34294 0.00101 0.00149 0.00206 0.00389 0.00756 0.00929 0.01099 0.01113 0.01531 0.02210 0.02877 0.03187 0.03404 0.03899 0.03918 0.04165 0.04360 0.04448 0.04775 0.04974 0.05468 0.05518 0.05561 0.05793 0.06134 0.06261 0.06472 0.07273 0.07455 0.07729 0.08103 0.09393 0.10233 0.10371 0.10486 0.10940 0.11442 0.11960 0.13751 0.15163 0.16732 0.18136 0.19725 0.20442 0.23564 0.24789 0.25844 0.26471 0.27402 0.28756 0.31089 0.32519 0.33066 0.33187 0.33565 0.33630 0.33785 0.34049 0.34071 0.34244 0.34301 0.34454 0.35087 0.35205 0.35426 0.35512 0.35841 0.36523 0.39212 0.42993 0.49510 7.216449660e-16 0.00000000e+00 Linear search 1 0.00000030 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.91433 2.07015 2.06452 3.69885 2.86418 2.07252 2.07360 2.89301 2.08098 2.08027 2.07992 2.07896 2.59901 2.57923 2.84450 2.06958 2.85498 2.07074 2.91224 2.09029 2.07938 2.90003 2.08659 2.09171 2.08371 2.08126 2.15045 2.06830 1.72076 2.06394 1.46464 1.55492 2.08745 2.01607 1.95667 1.62854 2.03207 1.94187 2.03072 1.94044 1.88177 1.69863 1.90534 1.98678 1.95413 2.03913 1.87454 2.02190 2.08579 2.17493 2.03452 2.13020 2.11201 2.09898 2.12220 2.05947 1.88783 1.93334 1.94170 1.91030 1.92923 1.86162 1.97369 1.94156 1.87016 1.92106 1.91491 1.83661 1.95863 1.88476 1.93029 1.90817 1.91727 1.86178 1.84108 -0.18967 -2.28376 -1.26584 2.98660 0.89250 -2.90048 1.35197 -0.74213 -1.08877 2.01812 1.05363 -2.12266 3.12261 -0.05369 2.28299 -1.87639 0.28885 -1.58017 0.54363 2.70888 -0.35399 1.63793 -2.47352 -2.47888 -0.48696 1.68478 1.64138 -2.64989 -0.47815 2.90273 -0.35965 -0.20216 2.81864 2.95898 -0.26055 -0.22056 2.84310 0.79407 -1.29953 2.91611 -2.22808 1.96151 -0.10604 -0.01414 -2.18645 2.09806 -3.08056 1.03032 -0.96835 -0.99271 1.11164 -3.14038 1.11529 -3.06355 -1.03239 -3.12242 -1.01808 1.01308 0.62144 -1.46932 2.77643 2.80487 0.71412 -1.32332 -1.46523 2.72721 0.68977 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 0.00000 -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 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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 -0.00000 -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 2.91433 2.07015 2.06452 3.69885 2.86418 2.07252 2.07360 2.89301 2.08098 2.08027 2.07992 2.07896 2.59901 2.57923 2.84450 2.06958 2.85498 2.07074 2.91224 2.09029 2.07938 2.90003 2.08659 2.09171 2.08371 2.08126 2.15045 2.06830 1.72076 2.06394 1.46464 1.55492 2.08745 2.01607 1.95667 1.62854 2.03207 1.94187 2.03072 1.94044 1.88177 1.69863 1.90534 1.98678 1.95413 2.03913 1.87454 2.02190 2.08579 2.17493 2.03452 2.13020 2.11201 2.09898 2.12220 2.05947 1.88783 1.93334 1.94170 1.91030 1.92923 1.86162 1.97369 1.94156 1.87016 1.92106 1.91491 1.83661 1.95863 1.88476 1.93029 1.90817 1.91727 1.86178 1.84108 -0.18967 -2.28376 -1.26584 2.98660 0.89250 -2.90048 1.35197 -0.74213 -1.08877 2.01812 1.05363 -2.12266 3.12261 -0.05369 2.28299 -1.87639 0.28885 -1.58017 0.54363 2.70887 -0.35399 1.63793 -2.47352 -2.47888 -0.48696 1.68478 1.64138 -2.64989 -0.47815 2.90273 -0.35965 -0.20216 2.81864 2.95898 -0.26055 -0.22056 2.84310 0.79407 -1.29953 2.91611 -2.22808 1.96151 -0.10604 -0.01414 -2.18645 2.09806 -3.08056 1.03032 -0.96835 -0.99271 1.11164 -3.14038 1.11529 -3.06355 -1.03239 -3.12242 -1.01808 1.01308 0.62144 -1.46932 2.77643 2.80487 0.71412 -1.32332 -1.46522 2.72721 0.68977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000001 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.820179e-15 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 16 16 16 18 18 18 20 20 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 20 23 24 25 26 1.5422 1.0955 1.0925 1.9573 1.5157 1.0967 1.0973 1.5309 1.1012 1.1008 1.1006 1.1001 1.3753 1.3649 1.5052 1.0952 1.5108 1.0958 1.5411 1.1061 1.1004 1.5346 1.1042 1.1069 1.1027 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 18 18 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 123.2116 118.5048 98.5925 118.2549 83.9177 89.0906 119.6022 115.5123 112.1089 93.3086 116.4291 111.2608 116.3517 111.1791 107.8177 97.3245 109.168 113.8343 111.9631 116.8333 107.4033 115.8461 119.507 124.614 116.5692 122.0517 121.0091 120.263 121.5932 117.9989 108.1648 110.7723 111.2513 109.4523 110.537 106.6631 113.0842 111.243 107.1521 110.0686 109.7165 105.2298 112.2214 107.9888 110.5975 109.33 109.8515 106.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 17 17 17 13 13 13 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 17 16 17 18 19 18 19 20 21 22 20 21 22 20 23 24 20 23 24 18 25 26 18 25 26 18 25 26 16 25 26 16 25 26 16 25 105.486 -10.867 -130.8497 -72.5275 171.1194 51.1368 -166.185 77.462 -42.5207 -62.382 115.6296 60.3687 -121.6197 178.9122 -3.0762 130.8057 -107.5094 16.55 -90.5372 31.1477 155.2071 -20.2821 93.8463 -141.722 -142.0291 -27.9007 96.5309 94.044 -151.8276 -27.3959 166.3143 -20.6064 -11.583 161.4963 169.5371 -14.9282 -12.6373 162.8974 45.4968 -74.4574 167.081 -127.6596 112.3861 -6.0755 -0.8102 -125.2743 120.2102 -176.5029 59.033 -55.4824 -56.8779 63.6923 -179.9308 63.9014 -175.5284 -59.1515 -178.9017 -58.3316 58.0454 35.6057 -84.1857 159.0776 160.7072 40.9158 -75.8209 -83.9512 156.2574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0173642155 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 0 120.107 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4.890705 6.668751 6.980962 5.810353 4.927181 4.550179 6.892505 7.183045 7.969323 7.105303 6.206844 5.547288 3.256293 3.790303 2.170374 3.483629 4.748593 1.104175 2.617737 2.176513 3.879616 4.320668 0.000000 4.925118 6.743872 6.664605 5.398368 5.246608 4.660288 7.096592 7.371236 7.584758 6.685529 5.801658 4.828070 3.184199 3.600381 2.119909 3.002032 4.688493 1.106886 2.534804 2.174034 2.868402 3.956944 1.756849 0.000000 4.875737 6.687347 7.020106 5.651262 4.531844 5.058247 7.202880 6.877036 7.821459 7.482980 5.611077 5.581002 3.095319 2.709715 2.988505 2.154157 3.350177 2.165913 3.991250 1.102654 3.071026 2.483782 2.391430 3.052861 0.000000 5.811379 7.698288 7.730489 6.275186 5.738986 5.922081 8.246827 8.031519 8.512432 8.054059 6.273457 5.896763 3.858410 3.436115 3.456767 2.186815 4.268909 2.171632 4.359466 1.101357 2.514711 2.521390 2.618239 2.387749 1.767954 0.000000 C10H16 C1 1 C1 1 C1 1 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5153,.3518,.4534;-3.3839,.4256,.744;-3.4746,-.1932,-.6366;-2.0048,-.6213,-.6383;-1.2736,.036,1.4741;-1.435,1.4133,.2077;-3.7691,1.439,.9098;-3.6168,-.2466,1.5794;-4.2176,-.9956,-.7662;-3.6671,.5713,-1.4049;-1.8769,-1.6556,-.2843;-1.4621,-.5301,-1.5909;.412,.1708,.1636;.9346,-1.084,.3729;1.1321,1.2496,-.2613;2.328,-1.3275,-.1417;.4189,-1.8342,.9817;2.6422,1.2033,-.2653;.6436,2.1394,-.674;3.2049,-.125,.2583;2.3268,-1.4323,-1.2429;2.7454,-2.2614,.2637;3.0698,2.0469,.3045;2.9709,1.362,-1.3103;3.255,-.0914,1.3593;4.237,-.2615,-.1009; 3.3320982 0.6101305 0.5629112 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 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. One-electron integral symmetry used in STVInt 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 0.9199 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7812 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109558. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.45D+02 5.64D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 8.54D+00 4.98D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 3.45D-01 1.48D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 4.96D-03 1.09D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.24D-05 7.04D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 4.28D-07 6.36D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 3.44D-09 4.92D-06. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 2.58D-11 3.61D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 1.86D-13 2.88D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.45D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 588 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.736 -2.300 108.324 -5.449 -5.444 83.825 145.919 -2.002 122.923 -6.005 -8.440 101.017 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 C H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.01949 0.33814 -0.03266 0.09110 0.01992 0.01384 -0.00939 -0.00986 0.00681 0.00090 -0.00111 0.00110 0.21621 -0.15007 -0.09670 0.03619 0.01161 0.02754 0.00782 -0.05298 -0.00884 0.00006 -0.00754 -0.00850 0.00016 -0.00306 10.95607 190.06564 -18.35901 51.20787 44.51960 30.92806 -20.97852 -22.04225 15.20969 2.01759 -2.46994 2.45480 121.52983 -84.35576 -54.35581 20.34472 25.94076 15.47845 17.47148 -29.78103 -19.75509 0.13528 -16.85529 -18.99239 0.35203 -6.84970 3.90940 67.82015 -6.55095 18.27224 15.88570 11.03590 -7.48566 -7.86522 5.42720 0.71993 -0.88134 0.87593 43.36486 -30.10023 -19.39550 7.25950 9.25631 5.52310 6.23426 -10.62661 -7.04911 0.04827 -6.01439 -6.77696 0.12561 -2.44414 3.65455 63.39907 -6.12391 17.08111 14.85014 10.31649 -6.99768 -7.35250 5.07341 0.67299 -0.82388 0.81883 40.53799 -28.13805 -18.13115 6.78627 8.65291 5.16306 5.82786 -9.93388 -6.58959 0.04512 -5.62232 -6.33518 0.11743 -2.28481 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 -0.114793 0.895654 -0.001726 -0.002553 0.011011 0.009063 -0.000644 -0.001341 -0.005621 -0.006763 -0.010229 -0.007816 0.092746 -0.033547 0.238369 -0.002085 0.017837 0.008696 0.023579 -0.019104 0.000264 -0.004234 -0.003963 -0.003711 -0.002882 -0.004764 0.047660 -0.449189 0.001490 0.029372 -0.007108 -0.009088 0.045050 -0.053546 0.008831 -0.003290 0.011118 0.006018 -0.184090 0.239181 0.141577 0.000932 0.012161 -0.002136 -0.015788 -0.002089 0.001858 -0.000563 0.000267 0.001990 0.004299 0.002048 0.067133 -0.446464 0.000236 -0.026819 -0.003903 0.000024 -0.044406 0.054886 -0.003210 0.010053 -0.000889 0.001798 0.091344 -0.205634 -0.379947 0.001153 -0.029998 -0.006559 -0.007791 0.021193 -0.002122 0.004797 0.003696 0.001721 -0.001417 0.002716 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 0.049575 0.096325 0.011708 -0.034547 0.001488 0.007175 -0.019803 0.009000 0.005037 0.001632 -0.007759 -0.004142 -0.045627 -0.244805 0.054209 -0.004163 -0.033925 0.001503 0.025914 -0.028311 0.000599 0.006080 -0.002920 -0.001797 -0.002630 0.001060 0.026852 0.078977 0.008333 0.000977 0.011030 -0.008386 0.011759 -0.022577 0.001451 0.001252 0.002254 -0.010553 0.009532 -0.470126 0.098534 -0.005282 0.009152 0.003070 -0.010975 -0.004080 0.007612 0.001393 -0.002836 0.003470 -0.005519 0.002200 -0.002135 0.003094 0.009836 -0.000094 -0.004037 0.001335 -0.037261 -0.021580 0.006273 0.009248 -0.002852 0.004597 0.106237 -0.279124 -0.264943 -0.000191 0.025815 -0.003499 0.011174 0.000029 -0.002054 -0.002541 -0.000722 0.002437 -0.001295 -0.000823 0.9553 -0.2648 -0.1315 0.191 0.8922 -0.4092 0.2257 0.3658 0.9029 -0.1322 0.0593 0.073 -17.744 7.951 9.793 -6.332 2.837 3.494 -5.919 2.652 3.267 1 C 13 -0.0879 0.9187 0.3851 -0.0262 -0.3886 0.921 0.9958 0.0709 0.0583 -0.4571 -0.45 0.9071 -61.34 -60.388 121.728 -21.887 -21.548 43.436 -20.461 -20.143 40.604 2 C 13 0.7403 -0.6714 0.0357 -0.3885 -0.3837 0.8378 0.5487 0.634 0.5449 -0.0119 -0.0081 0.0201 -1.603 -1.091 2.694 -0.572 -0.389 0.961 -0.535 -0.364 0.899 3 C 13 -0.2597 -0.1573 0.9528 0.8014 0.5154 0.3035 -0.5388 0.8424 -0.0077 -0.0271 -0.0244 0.0515 -3.632 -3.274 6.907 -1.296 -1.168 2.465 -1.212 -1.092 2.304 4 C 13 -0.3673 0.5933 0.7163 0.298 0.8046 -0.5136 0.8811 -0.0248 0.4724 -0.0129 -0.004 0.0169 -6.884 -2.124 9.008 -2.456 -0.758 3.214 -2.296 -0.708 3.005 5 H 1 -0.4054 0.8462 -0.3459 0.3033 0.4814 0.8224 0.8624 0.2285 -0.4518 -0.0131 -0.0023 0.0154 -6.974 -1.22 8.194 -2.488 -0.435 2.924 -2.326 -0.407 2.733 6 H 1 -0.0808 0.3245 0.9424 0.9436 0.3296 -0.0325 -0.3212 0.8866 -0.3328 -0.0582 -0.008 0.0662 -31.076 -4.251 35.326 -11.089 -1.517 12.605 -10.366 -1.418 11.784 7 H 1 -0.0881 0.9815 0.1699 0.9402 0.0256 0.3396 -0.329 -0.1896 0.9251 -0.0581 -0.0092 0.0673 -30.993 -4.935 35.928 -11.059 -1.761 12.82 -10.338 -1.646 11.984 8 H 1 0.8873 -0.3786 0.2634 -0.374 -0.2565 0.8913 0.2699 0.8893 0.3691 -0.0073 -0.0056 0.013 -3.916 -3.001 6.916 -1.397 -1.071 2.468 -1.306 -1.001 2.307 9 H 1 -0.4831 0.7963 -0.3641 0.8714 0.3966 -0.2887 0.0854 0.4567 0.8855 -0.0085 -0.0064 0.0149 -4.54 -3.433 7.973 -1.62 -1.225 2.845 -1.514 -1.145 2.66 10 H 1 0.9496 0.294 -0.1085 0.0361 0.2412 0.9698 -0.3113 0.9249 -0.2184 -0.0129 -0.0015 0.0144 -6.877 -0.808 7.685 -2.454 -0.288 2.742 -2.294 -0.27 2.563 11 H 1 0.8472 0.0521 0.5288 0.3003 0.774 -0.5575 -0.4383 0.6311 0.64 -0.0147 0.0011 0.0136 -7.82 0.587 7.234 -2.791 0.209 2.581 -2.609 0.196 2.413 12 H 1 0.1432 0.9375 -0.3171 0.9717 -0.0723 0.225 -0.188 0.3404 0.9213 -0.227 0.0984 0.1286 -30.461 13.198 17.264 -10.869 4.709 6.16 -10.161 4.402 5.759 13 C 13 0.6009 0.355 0.7162 -0.6477 -0.3089 0.6965 -0.4684 0.8824 -0.0443 -0.7384 0.3553 0.3831 -99.092 47.677 51.415 -35.358 17.012 18.346 -33.054 15.903 17.15 14 C 13 -0.1483 0.3842 0.9113 0.6601 -0.6477 0.3805 0.7364 0.6579 -0.1576 -0.5077 0.242 0.2657 -68.127 32.471 35.656 -24.31 11.586 12.723 -22.725 10.831 11.894 15 C 13 0.7794 0.3963 0.4852 -0.0231 0.7921 -0.6099 -0.626 0.4642 0.6266 -0.0075 0.0012 0.0063 -1.005 0.161 0.844 -0.359 0.058 0.301 -0.335 0.054 0.281 16 C 13 -0.3558 -0.5109 0.7826 0.6298 0.4876 0.6046 -0.6905 0.708 0.1482 -0.051 4.0E-4 0.0507 -27.217 0.19 27.027 -9.712 0.068 9.644 -9.078 0.063 9.015 17 H 1 -0.188 0.4709 0.8619 0.016 0.8789 -0.4767 0.982 0.0758 0.1728 -0.0091 -2.0E-4 0.0094 -1.227 -0.028 1.255 -0.438 -0.01 0.448 -0.409 -0.009 0.419 18 C 13 -0.4211 0.7789 -0.4647 -0.1033 0.4679 0.8777 0.9011 0.4176 -0.1166 -0.0365 -5.0E-4 0.037 -19.456 -0.29 19.746 -6.942 -0.104 7.046 -6.49 -0.097 6.587 19 H 1 0.8026 0.5941 0.0529 -0.4822 0.6985 -0.5287 -0.3511 0.3988 0.8471 -0.0403 0.0174 0.0229 -5.412 2.339 3.073 -1.931 0.835 1.096 -1.805 0.78 1.025 20 C 13 -0.6321 0.1778 0.7542 0.2517 0.9677 -0.0171 0.7328 -0.179 0.6564 -0.009 0.002 0.0069 -4.795 1.094 3.701 -1.711 0.39 1.321 -1.599 0.365 1.235 21 H 1 0.7786 -0.5994 -0.1857 0.6014 0.6282 0.4936 -0.1793 -0.496 0.8496 -0.0092 0.0033 0.006 -4.934 1.739 3.194 -1.761 0.621 1.14 -1.646 0.58 1.066 22 H 1 0.8659 0.417 0.2765 -0.3738 0.9065 -0.1963 -0.3325 0.0666 0.9408 -0.0063 0.0016 0.0046 -3.348 0.868 2.48 -1.195 0.31 0.885 -1.117 0.29 0.827 23 H 1 0.8324 0.3148 -0.4561 -0.5198 0.729 -0.4454 0.1923 0.6079 0.7704 -0.0063 0.0018 0.0045 -3.358 0.951 2.407 -1.198 0.339 0.859 -1.12 0.317 0.803 24 H 1 0.7431 0.2192 0.6322 -0.5382 -0.3656 0.7594 -0.3976 0.9046 0.1537 -0.0084 0.0031 0.0052 -4.457 1.664 2.793 -1.59 0.594 0.997 -1.487 0.555 0.932 25 H 1 -4.23448832e-02 -5.02799270e-02 -4.11266199e-03 1.71736445e+02 -2.29953001e+00 1.08323923e+02 -5.44856923e+00 -5.44366611e+00 8.38248585e+01 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 6 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 0.086714709 -0.016252679 -0.008355055 -0.047868213 0.007374228 0.003352807 0.005452857 0.001215152 0.000835314 -0.000941012 0.003212043 0.000806933 -0.009565681 0.003624314 -0.001116871 -0.007238359 0.001971447 0.003367718 -0.000220701 0.000346202 0.000018122 0.000541070 0.000136858 0.000497729 0.000147082 0.000473043 0.000543700 0.000036082 0.000008075 -0.000121907 -0.000156682 -0.000625162 -0.000307751 -0.002563504 0.000593374 0.000047489 -0.061657745 0.012727915 0.000829329 0.022243024 -0.016278029 0.003542352 0.015627863 0.002407563 -0.004234427 0.004682519 0.000707225 0.008206585 -0.003659467 -0.002687744 -0.004446099 -0.000733851 -0.000740698 -0.008404415 -0.000657551 0.002258860 0.004954803 0.000518815 -0.001541734 -0.000474544 -0.001396415 0.000054169 0.000336143 0.000825653 0.000245541 -0.000166282 -0.001820507 0.000356322 -0.000241714 0.001873531 0.000100726 0.000252373 0.000083143 -0.000054909 0.000018619 -0.000266661 0.000367897 0.000259049 0.086714709 0.014181068 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.7975 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.85D+02 6.61D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.10D+01 6.09D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.01D-01 1.51D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.66D-03 1.28D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 6.04D-05 7.10D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 4.83D-07 8.08D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 4.07D-09 6.51D-06. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.20D-11 4.51D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.27D-13 3.25D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.63D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7024 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.92D+02 6.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.21D+01 6.56D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.37D-01 1.62D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 7.37D-03 1.40D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 7.12D-05 8.04D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 6.24D-07 7.62D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.45D-09 6.28D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 4.13D-11 5.14D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.96D-13 4.23D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.93D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 587 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7677 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.79D+02 5.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.09D+01 6.06D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 3.91D-01 1.66D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.62D-03 1.43D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 6.45D-05 8.81D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.65D-07 6.91D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 4.91D-09 5.29D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.67D-11 5.24D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.67D-13 4.47D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.83D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 588 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8192 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.69D+02 5.25D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.01D+01 5.56D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 3.60D-01 1.69D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 5.98D-03 1.48D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.71D-05 9.43D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 4.87D-07 6.24D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 3.97D-09 5.14D-06. 35 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 2.94D-11 4.90D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.15D-13 3.36D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.61D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8390 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.65D+02 5.01D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 9.86D+00 5.71D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 3.51D-01 1.70D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-03 1.47D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.52D-05 9.19D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 4.72D-07 6.09D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 3.84D-09 5.15D-06. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 2.85D-11 4.77D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.08D-13 3.37D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.58D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.89D-15 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8409 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.65D+02 4.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 9.83D+00 5.73D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 3.51D-01 1.70D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 5.79D-03 1.47D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.50D-05 9.17D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 4.70D-07 6.06D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 3.83D-09 5.15D-06. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-11 4.75D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.07D-13 3.38D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.58D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.28D-15 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -390.008207365654 -390.042033099012 -0.033825733359 -390.082483682316 -0.040450583304 -390.087886675289 -0.005402992973 -390.089406758239 -0.001520082951 -390.090023574801 -0.000616816561 -390.090126242249 -0.000102667449 -390.090145654173 -0.000019411924 -390.090152323624 -0.000006669451 -390.090155348839 -0.000003025215 -390.090155969014 -0.000000620175 -390.090156121456 -0.000000152442 -390.090156170029 -0.000000048573 -390.090156183992 -0.000000013963 -390.090156188397 -0.000000004405 -390.090156189340 -0.000000000942 -390.090156189451 -0.000000000111 -390.090156189482 -0.000000000031 -390.090156189486 -0.000000000003 -390.090156189 19 0.8409 3.852958039997e+02 -1.927160410715e+03 6.385986612066e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221113634 LenY= 3221060293 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. 0.8409 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.65D+02 4.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 9.83D+00 5.73D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 3.51D-01 1.70D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 5.79D-03 1.47D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.50D-05 9.17D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 4.70D-07 6.06D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 3.83D-09 5.15D-06. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-11 4.75D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.07D-13 3.38D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.58D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.769 -2.299 107.970 -10.265 -5.409 85.797 158.505 -2.209 123.776 -10.859 -8.678 101.162 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 C H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.02256 0.27012 -0.02641 0.08726 0.02532 0.01643 -0.00490 -0.00575 0.00252 0.00057 -0.00121 -0.00050 0.43779 -0.12079 -0.10152 0.04481 0.01198 0.04425 0.01123 -0.02960 -0.01049 -0.00007 -0.00753 -0.01169 0.00027 -0.00099 12.67921 151.83130 -14.84276 49.04954 56.59175 36.71126 -10.96195 -12.86018 5.63367 1.27667 -2.71234 -1.12403 246.08087 -67.89710 -57.06572 25.18524 26.76672 24.87242 25.09041 -16.63722 -23.45111 -0.16573 -16.83714 -26.13291 0.59313 -2.21777 4.52426 54.17718 -5.29626 17.50210 20.19334 13.09949 -3.91150 -4.58883 2.01023 0.45555 -0.96783 -0.40108 87.80777 -24.22737 -20.36247 8.98672 9.55103 8.87510 8.95288 -5.93657 -8.36794 -0.05914 -6.00791 -9.32487 0.21164 -0.79135 4.22933 50.64547 -4.95101 16.36117 18.87698 12.24556 -3.65651 -4.28969 1.87919 0.42585 -0.90474 -0.37494 82.08374 -22.64804 -19.03508 8.40089 8.92842 8.29655 8.36926 -5.54958 -7.82245 -0.05528 -5.61626 -8.71700 0.19785 -0.73977 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 -0.142986 0.539818 -0.002509 -0.011417 0.005845 0.004691 0.002959 -0.002091 -0.002517 -0.003137 -0.007204 -0.002239 0.377790 0.126738 0.285651 0.019189 0.011886 0.028780 0.019606 -0.004271 -0.001200 -0.004193 -0.004145 -0.003355 -0.000383 -0.003063 0.072809 -0.267290 -0.002196 0.015581 -0.001963 -0.006641 0.029985 -0.005352 0.000193 -0.004996 0.008046 -0.003799 -0.351731 0.259895 0.199130 -0.008651 0.005165 -0.010136 -0.012284 -0.010352 0.000748 0.001118 0.001010 0.001894 0.001334 0.001047 0.070177 -0.272528 0.004705 -0.004165 -0.003882 0.001950 -0.032943 0.007442 0.002324 0.008133 -0.000843 0.006038 -0.026059 -0.386633 -0.484780 -0.010538 -0.017052 -0.018644 -0.007322 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.0901562 0.840907 0. 0.330516 8.933E-9 3.341E-7 0.2305867 0.2412758 -389.8488804 -389.8479362 -389.8964016 C01 [X(C10H16)] 0.0206185 -0.0419846 -0.0275634 -0.5665259 -0.0189639 -0.0250175 0.0907531 0.002708 -0.0373651 0.1906059 0.0062272 -0.0331877 0.1222947 -0.0608233 -0.0054592 0.2203765 0.1049711 -0.0681466 0.144061 -0.0577198 0.0725989 0.0474897 0.0884767 0.0009888 0.0640593 0.0899946 -0.0367927 0.1393305 -0.0326698 0.0629211 0.1857873 -0.0219791 -0.0042398 -0.0316562 0.0648987 0.049376 -0.1244263 -0.0063455 0.1364884 0.1647723 -0.0373402 -0.0362432 -0.0280506 0.0207551 0.014744 -0.097909 -0.0212071 -0.0156455 0.1615259 -0.0415523 -0.0084759 -0.0459953 -0.0405623 0.0091791 -0.0341405 0.0314672 0.0151492 -0.1793588 0.0803353 0.038676 0.0423604 -0.0970488 -0.0424997 -0.0054935 0.0008527 0.0287853 -0.1044904 0.0183816 0.0382756 -0.0452857 0.0041055 0.0737498 0.032799 0.0271974 -0.0997944 -0.0984649 -0.091191 -0.0346594 -0.1761822 -0.0579746 -0.0403186 -0.0842207 -0.006895 0.0476395 0.0186089 0.0006368 -0.007806 0.0364453 -0.0106777 0.08825 -0.085798 0.0589982 -0.088982 0.0290201 0.0313867 -0.020148 0.0010245 -0.0682959 0.0364946 -0.0298542 0.0712158 0.0056021 0.0181137 0.032584 0.0783507 -0.0447552 0.0269057 -0.0141497 0.0345077 -0.047669 -0.0780692 0.3025835 0.0648599 -0.0119391 -0.1667455 -0.0336445 0.0048568 -0.0306305 0.1599974 -0.158626 0.0163909 -0.1114095 -0.109198 0.019032 -0.0585263 -0.1168277 -0.1119496 -0.1807838 -0.0111775 0.1043373 -0.0028969 -0.0126355 0.0791833 -0.0418424 -0.1441875 -0.1266334 -0.2539006 -0.0508705 0.1386589 -0.0498449 0.0506259 -0.0473134 0.1115375 0.0079982 0.0366122 0.03229 0.1025792 -0.0397396 -0.0400394 0.0879906 -0.0244404 0.026589 0.0627791 0.0322599 0.095303 0.0353113 0.0723086 0.0316489 -0.001368 -0.0845515 0.0391874 0.0841205 0.0863311 0.1102918 0.1164411 -0.0226098 0.0977119 -0.0460085 0.0498901 -0.0149441 0.0781735 0.0164884 0.0917344 0.0516989 0.0529261 0.0263798 -0.0329373 0.0426473 0.0198771 0.0273339 0.0320619 0.0075389 0.1119688 -0.0434228 0.0359335 -0.0149699 -0.0066921 0.0235162 -0.0221686 0.0591043 -0.1075815 -0.1119449 -0.0446464 0.0718805 -0.0289553 0.0718573 -0.0980618 0.0646368 -0.0499615 0.101901 0.0205114 -0.100651 -0.0944422 0.0032967 -0.0813442 -0.1056309 -0.0306805 -0.0851807 -0.0768796 0.0543681 -0.0862278 -0.0426401 0.0638315 0.054513 0.0588221 -0.0186904 0.0551264 0.0320998 -0.1268012 0.0601069 -0.009008 0.0114764 -0.0065864 -0.0092122 -0.0286082 -0.0611425 -0.0208202 -0.1365124 -0.2087875 0.041915 0.0265482 0.0174566 0.0425537 -0.0012569 0.0680522 -0.0146429 0.0495481 189.6861417|-5.4505073|105.6252974|-9.4374499|-8.7194534|88.2238671 0.000000117 0.000000306 0.000000033 0.000000146 0.000000660 0.000000151 -0.000000084 0.000000461 0.000000309 -0.000000155 0.000000232 0.000000271 0.000000165 0.000000457 0.000000038 0.000000236 0.000000215 -0.000000152 0.000000321 0.000000719 -0.000000002 0.000000142 0.000000865 0.000000261 -0.000000215 0.000000578 0.000000512 -0.000000053 0.000000327 0.000000213 -0.000000269 0.000000305 0.000000432 -0.000000240 -0.000000027 0.000000246 0.000000039 -0.000000050 -0.000000071 -0.000000121 -0.000000061 0.000000101 0.000000159 -0.000000280 -0.000000302 -0.000000213 -0.000000365 0.000000057 -0.000000167 0.000000155 0.000000253 0.000000144 -0.000000525 -0.000000408 0.000000246 -0.000000301 -0.000000407 0.000000003 -0.000000482 -0.000000234 -0.000000347 -0.000000557 0.000000108 -0.000000311 -0.000000335 0.000000175 0.000000330 -0.000000525 -0.000000604 0.000000059 -0.000000766 -0.000000428 0.000000124 -0.000000299 -0.000000276 -0.000000057 -0.000000708 -0.000000275 120.107 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.509,.4487,.3773;-3.3763,.6038,.6429;-3.4763,-.2429,-.6102;-2.0143,-.6901,-.5316;-1.2741,.3102,1.4383;-1.4096,1.4501,-.048;-3.7437,1.6371,.6293;-3.622,.0904,1.5811;-4.2332,-1.0428,-.6021;-3.6544,.3803,-1.4999;-1.905,-1.6495,-.0035;-1.469,-.7744,-1.4834;.4152,.1873,.1313;.9153,-1.0212,.5567;1.1547,1.1637,-.4708;2.3048,-1.374,.0978;.3857,-1.6458,1.284;2.6638,1.0915,-.4604;.6825,1.977,-1.0333;3.2023,-.1356,.2875;2.303,-1.6677,-.9686;2.7052,-2.2307,.6604;3.1056,2.0135,-.0433;2.9964,1.0613,-1.5157;3.2517,.0871,1.3663;4.2323,-.3499,-.0384; Gaussian 16 GINC-N7004 ZW519 C-TS-cyclobutane-allene-fo_tight_redo ES64L-G16RevC.02 72 C1[X(C10H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.509,.4487,.3773;-3.3763,.6038,.6429;-3.4763,-.2429,-.6102;-2.0143,-.6901,-.5316;-1.2741,.3102,1.4383;-1.4096,1.4501,-.048;-3.7437,1.6371,.6293;-3.622,.0904,1.5811;-4.2332,-1.0428,-.6021;-3.6544,.3803,-1.4999;-1.905,-1.6495,-.0035;-1.469,-.7744,-1.4834;.4152,.1873,.1313;.9153,-1.0212,.5567;1.1547,1.1637,-.4708;2.3048,-1.374,.0978;.3857,-1.6458,1.284;2.6638,1.0915,-.4604;.6825,1.977,-1.0333;3.2023,-.1356,.2875;2.303,-1.6677,-.9686;2.7052,-2.2307,.6604;3.1056,2.0135,-.0433;2.9964,1.0613,-1.5157;3.2517,.0871,1.3663;4.2323,-.3499,-.0384; C-TS-cyclobutane-allene-fo_tight_redo Redundant internal coordinates found in file. (old form). 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 12 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542641.1.houk_pod_xgold.q/Gau-3230.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 16 16 16 18 18 18 20 20 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 20 23 24 25 26 1.5422 1.0955 1.0925 1.9573 1.5157 1.0967 1.0973 1.5309 1.1012 1.1008 1.1006 1.1001 1.3753 1.3649 1.5052 1.0952 1.5108 1.0958 1.5411 1.1061 1.1004 1.5346 1.1042 1.1069 1.1027 1.1014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 18 18 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 123.2116 118.5048 98.5925 118.2549 83.9177 89.0906 119.6022 115.5123 112.1089 93.3086 116.4291 111.2608 116.3517 111.1791 107.8177 97.3245 109.168 113.8343 111.9631 116.8333 107.4033 115.8461 119.507 124.614 116.5692 122.0517 121.0091 120.263 121.5932 117.9989 108.1648 110.7723 111.2513 109.4523 110.537 106.6631 113.0842 111.243 107.1521 110.0686 109.7165 105.2298 112.2214 107.9888 110.5975 109.33 109.8515 106.6723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 17 17 17 13 13 13 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 17 16 17 18 19 18 19 20 21 22 20 21 22 20 23 24 20 23 24 18 25 26 18 25 26 18 25 26 16 25 26 16 25 26 16 25 26 105.486 -10.867 -130.8497 -72.5275 171.1194 51.1368 -166.185 77.462 -42.5207 -62.382 115.6296 60.3687 -121.6197 178.9122 -3.0762 130.8057 -107.5094 16.55 -90.5372 31.1477 155.2071 -20.2821 93.8463 -141.722 -142.0291 -27.9007 96.5309 94.044 -151.8276 -27.3959 166.3143 -20.6064 -11.583 161.4963 169.5371 -14.9282 -12.6373 162.8974 45.4968 -74.4574 167.081 -127.6596 112.3861 -6.0755 -0.8102 -125.2743 120.2102 -176.5029 59.033 -55.4824 -56.8779 63.6923 -179.9308 63.9014 -175.5284 -59.1515 -178.9017 -58.3316 58.0454 35.6057 -84.1857 159.0776 160.7072 40.9158 -75.8209 -83.9512 156.2574 39.5207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.34294 0.00101 0.00149 0.00206 0.00389 0.00756 0.00929 0.01099 0.01113 0.01531 0.02210 0.02877 0.03187 0.03404 0.03899 0.03918 0.04165 0.04360 0.04448 0.04775 0.04974 0.05468 0.05518 0.05561 0.05793 0.06134 0.06261 0.06472 0.07273 0.07455 0.07729 0.08103 0.09393 0.10233 0.10371 0.10486 0.10940 0.11442 0.11960 0.13751 0.15163 0.16732 0.18136 0.19725 0.20442 0.23564 0.24789 0.25844 0.26471 0.27402 0.28756 0.31089 0.32519 0.33066 0.33187 0.33565 0.33630 0.33785 0.34049 0.34071 0.34244 0.34301 0.34454 0.35087 0.35205 0.35426 0.35512 0.35841 0.36523 0.39212 0.42993 0.49510 R4 A10 A16 D2 A11 1 0.56783 -0.39657 -0.36201 0.19819 0.16420 D6 A18 D1 R8 D4 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000038 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.91433 2.07015 2.06452 3.69885 2.86418 2.07252 2.07360 2.89301 2.08098 2.08027 2.07992 2.07896 2.59901 2.57923 2.84450 2.06958 2.85498 2.07074 2.91224 2.09029 2.07938 2.90003 2.08659 2.09171 2.08371 2.08126 2.15045 2.06830 1.72076 2.06394 1.46464 1.55492 2.08745 2.01607 1.95667 1.62854 2.03207 1.94187 2.03072 1.94044 1.88177 1.69863 1.90534 1.98678 1.95413 2.03913 1.87454 2.02190 2.08579 2.17493 2.03452 2.13020 2.11201 2.09898 2.12220 2.05947 1.88783 1.93334 1.94170 1.91030 1.92923 1.86162 1.97369 1.94156 1.87016 1.92106 1.91491 1.83661 1.95863 1.88476 1.93029 1.90817 1.91727 1.86178 1.84108 -0.18967 -2.28376 -1.26584 2.98660 0.89250 -2.90048 1.35197 -0.74213 -1.08877 2.01812 1.05363 -2.12266 3.12261 -0.05369 2.28299 -1.87639 0.28885 -1.58017 0.54363 2.70888 -0.35399 1.63793 -2.47352 -2.47888 -0.48696 1.68478 1.64138 -2.64989 -0.47815 2.90273 -0.35965 -0.20216 2.81864 2.95898 -0.26055 -0.22056 2.84310 0.79407 -1.29953 2.91611 -2.22808 1.96151 -0.10604 -0.01414 -2.18645 2.09806 -3.08056 1.03032 -0.96835 -0.99271 1.11164 -3.14038 1.11529 -3.06355 -1.03239 -3.12242 -1.01808 1.01308 0.62144 -1.46932 2.77643 2.80487 0.71412 -1.32332 -1.46523 2.72721 0.68977 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 0.00000 -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 0.00000 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 -0.00000 -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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 -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 -0.00000 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 -0.00000 -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 -0.00000 -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 0.00000 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 0.00000 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 -0.00000 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 -0.00000 -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 -0.00000 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 -0.00000 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 -0.00000 -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 2.91433 2.07015 2.06452 3.69885 2.86418 2.07252 2.07360 2.89301 2.08098 2.08027 2.07992 2.07896 2.59901 2.57923 2.84450 2.06958 2.85498 2.07074 2.91224 2.09029 2.07938 2.90003 2.08659 2.09171 2.08371 2.08126 2.15045 2.06830 1.72076 2.06394 1.46464 1.55492 2.08745 2.01607 1.95667 1.62854 2.03207 1.94187 2.03072 1.94044 1.88177 1.69863 1.90534 1.98678 1.95413 2.03913 1.87454 2.02190 2.08579 2.17493 2.03452 2.13020 2.11201 2.09898 2.12220 2.05947 1.88783 1.93334 1.94170 1.91030 1.92923 1.86162 1.97369 1.94156 1.87016 1.92106 1.91491 1.83661 1.95863 1.88476 1.93029 1.90817 1.91727 1.86178 1.84108 -0.18967 -2.28376 -1.26584 2.98660 0.89250 -2.90048 1.35197 -0.74213 -1.08877 2.01812 1.05363 -2.12266 3.12261 -0.05369 2.28299 -1.87639 0.28885 -1.58017 0.54363 2.70887 -0.35399 1.63793 -2.47352 -2.47888 -0.48696 1.68478 1.64138 -2.64989 -0.47815 2.90273 -0.35965 -0.20216 2.81864 2.95898 -0.26055 -0.22056 2.84310 0.79407 -1.29953 2.91611 -2.22808 1.96151 -0.10604 -0.01414 -2.18645 2.09806 -3.08056 1.03032 -0.96835 -0.99271 1.11164 -3.14038 1.11529 -3.06355 -1.03239 -3.12242 -1.01808 1.01308 0.62144 -1.46932 2.77643 2.80487 0.71412 -1.32332 -1.46522 2.72721 0.68977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.602555e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 16 16 16 18 18 18 20 20 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 20 23 24 25 26 1.5422 1.0955 1.0925 1.9573 1.5157 1.0967 1.0973 1.5309 1.1012 1.1008 1.1006 1.1001 1.3753 1.3649 1.5052 1.0952 1.5108 1.0958 1.5411 1.1061 1.1004 1.5346 1.1042 1.1069 1.1027 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 18 14 14 14 20 20 21 15 15 15 20 20 23 16 16 16 18 18 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 22 21 22 22 20 23 24 23 24 24 18 25 26 25 26 26 123.2116 118.5048 98.5925 118.2549 83.9177 89.0906 119.6022 115.5123 112.1089 93.3086 116.4291 111.2608 116.3517 111.1791 107.8177 97.3245 109.168 113.8343 111.9631 116.8333 107.4033 115.8461 119.507 124.614 116.5692 122.0517 121.0091 120.263 121.5932 117.9989 108.1648 110.7723 111.2513 109.4523 110.537 106.6631 113.0842 111.243 107.1521 110.0686 109.7165 105.2298 112.2214 107.9888 110.5975 109.33 109.8515 106.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 17 17 17 13 13 13 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 17 16 17 18 19 18 19 20 21 22 20 21 22 20 23 24 20 23 24 18 25 26 18 25 26 18 25 26 16 25 26 16 25 26 16 25 105.486 -10.867 -130.8497 -72.5275 171.1194 51.1368 -166.185 77.462 -42.5207 -62.382 115.6296 60.3687 -121.6197 178.9122 -3.0762 130.8057 -107.5094 16.55 -90.5372 31.1477 155.2071 -20.2821 93.8463 -141.722 -142.0291 -27.9007 96.5309 94.044 -151.8276 -27.3959 166.3143 -20.6064 -11.583 161.4963 169.5371 -14.9282 -12.6373 162.8974 45.4968 -74.4574 167.081 -127.6596 112.3861 -6.0755 -0.8102 -125.2743 120.2102 -176.5029 59.033 -55.4824 -56.8779 63.6923 -179.9308 63.9014 -175.5284 -59.1515 -178.9017 -58.3316 58.0454 35.6057 -84.1857 159.0776 160.7072 40.9158 -75.8209 -83.9512 156.2574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 230 A 220 A 220 362 230 38 38 513.1929044951 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 -0.0171151757 0.000000 1.892490 0.000000 2.307393 1.515658 0.000000 1.542196 2.215570 1.530915 0.000000 1.095477 2.266756 3.058144 2.330055 0.000000 1.092496 2.249748 2.730177 2.275970 1.877962 0.000000 2.543588 1.096731 2.267659 3.123200 2.917901 2.437559 0.000000 2.458098 1.097304 2.221246 2.767194 2.362488 3.065465 1.820103 0.000000 3.256582 2.235090 1.101206 2.247884 3.840630 3.807136 2.989580 2.534578 0.000000 2.851573 2.172344 1.100831 2.184778 3.782061 2.879509 2.474094 3.094795 1.779424 0.000000 2.168974 2.767638 2.194432 1.100647 2.513441 3.139305 3.818741 2.913066 2.479291 3.069178 0.000000 2.227075 3.171525 2.252666 1.100138 3.122609 2.648147 3.931084 3.843732 2.913696 2.471791 1.773712 0.000000 1.957348 3.848445 3.984827 2.666754 2.139366 2.226405 4.432430 4.290665 4.864002 4.388568 2.962335 2.661238 0.000000 2.840766 4.589756 4.610194 3.142719 2.709831 3.446518 5.364533 4.782445 5.277364 5.203472 2.943286 3.147654 1.375335 0.000000 2.885430 4.699355 4.841983 3.671898 3.205009 2.614708 5.042730 5.308382 5.823712 4.979978 4.182680 3.415486 1.364872 2.426323 0.000000 4.236161 6.040155 5.933127 4.417961 4.176320 4.668372 6.777419 6.282597 6.583701 6.414204 4.220065 4.135325 2.451372 1.505242 2.843549 0.000000 2.966288 4.429944 4.524520 3.157502 2.569969 3.818648 5.315831 4.377705 5.025482 5.308259 2.627752 3.443442 2.165551 1.095172 3.400567 2.272374 0.000000 4.304234 6.159322 6.285199 5.006296 4.440928 4.109880 6.522339 6.684314 7.221018 6.442431 5.347495 4.648385 2.494747 2.924918 1.510788 2.553207 3.965466 0.000000 3.021212 4.600968 4.733164 3.825879 3.565778 2.371779 4.740378 5.377943 5.785224 4.644932 4.572438 3.521598 2.151902 3.401672 1.095788 3.891003 4.310684 2.244459 0.000000 4.748186 6.629526 6.739521 5.309507 4.643360 4.888425 7.176778 6.949446 7.543257 7.104546 5.334909 5.036323 2.810072 2.467196 2.540800 1.541090 3.347629 1.534630 3.543527 0.000000 4.563079 6.325418 5.963133 4.448087 4.743487 4.934780 7.073728 6.685571 6.576212 6.321933 4.317316 3.910311 2.866115 2.161084 3.095704 1.106132 2.958094 2.828723 3.989231 2.175743 0.000000 5.001834 6.709614 6.616395 5.105662 4.784946 5.566131 7.519893 6.802052 7.151667 7.206133 4.693893 4.913246 3.372024 2.162692 3.899418 1.100362 2.471998 3.506386 4.966295 2.185300 1.769842 0.000000 4.890705 6.668751 6.980962 5.810353 4.927181 4.550179 6.892505 7.183045 7.969323 7.105303 6.206844 5.547288 3.256293 3.790303 2.170374 3.483629 4.748593 1.104175 2.617737 2.176513 3.879616 4.320668 0.000000 4.925118 6.743872 6.664605 5.398368 5.246608 4.660288 7.096592 7.371236 7.584758 6.685529 5.801658 4.828070 3.184199 3.600381 2.119909 3.002032 4.688493 1.106886 2.534804 2.174034 2.868402 3.956944 1.756849 0.000000 4.875737 6.687347 7.020106 5.651262 4.531844 5.058247 7.202880 6.877036 7.821459 7.482980 5.611077 5.581002 3.095319 2.709715 2.988505 2.154157 3.350177 2.165913 3.991250 1.102654 3.071026 2.483782 2.391430 3.052861 0.000000 5.811379 7.698288 7.730489 6.275186 5.738986 5.922081 8.246827 8.031519 8.512432 8.054059 6.273457 5.896763 3.858410 3.436115 3.456767 2.186815 4.268909 2.171632 4.359466 1.101357 2.514711 2.521390 2.618239 2.387749 1.767954 0.000000 C10H16 C1 1 C1 1 C1 1 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;18;20;5;6;7;8;9;10;11;12;17;19;21;22;23;24;25;26/rA:26nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5153,.3518,.4534;-3.3839,.4256,.744;-3.4746,-.1932,-.6366;-2.0048,-.6213,-.6383;-1.2736,.036,1.4741;-1.435,1.4133,.2077;-3.7691,1.439,.9098;-3.6168,-.2466,1.5794;-4.2176,-.9956,-.7662;-3.6671,.5713,-1.4049;-1.8769,-1.6556,-.2843;-1.4621,-.5301,-1.5909;.412,.1708,.1636;.9346,-1.084,.3729;1.1321,1.2496,-.2613;2.328,-1.3275,-.1417;.4189,-1.8342,.9817;2.6422,1.2033,-.2653;.6436,2.1394,-.674;3.2049,-.125,.2583;2.3268,-1.4323,-1.2429;2.7454,-2.2614,.2637;3.0698,2.0469,.3045;2.9709,1.362,-1.3103;3.255,-.0914,1.3593;4.237,-.2615,-.1009; 3.3320982 0.6101305 0.5629112 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. One-electron integral symmetry used in STVInt 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= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -390.090156189492 -390.090156189 1 0.8409 3.852958042601e+02 -1.927160410163e+03 6.385986603942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221113634 LenY= 3221060293 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. 0.8409 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1200109565. 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= 24310 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= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.65D+02 4.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 9.83D+00 5.73D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 3.51D-01 1.70D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 5.79D-03 1.47D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.50D-05 9.17D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 4.70D-07 6.06D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 3.83D-09 5.15D-06. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-11 4.75D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.07D-13 3.38D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.58D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.769 -2.299 107.970 -10.265 -5.409 85.797 158.505 -2.209 123.776 -10.859 -8.678 101.162 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 C H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.02256 0.27012 -0.02641 0.08726 0.02532 0.01643 -0.00490 -0.00575 0.00252 0.00057 -0.00121 -0.00050 0.43779 -0.12079 -0.10152 0.04481 0.01198 0.04425 0.01123 -0.02960 -0.01049 -0.00007 -0.00753 -0.01169 0.00027 -0.00099 12.67924 151.83125 -14.84270 49.04948 56.59172 36.71123 -10.96194 -12.86017 5.63365 1.27665 -2.71231 -1.12402 246.08090 -67.89717 -57.06561 25.18525 26.76675 24.87238 25.09038 -16.63722 -23.45113 -0.16573 -16.83709 -26.13287 0.59312 -2.21776 4.52427 54.17716 -5.29625 17.50207 20.19333 13.09948 -3.91149 -4.58883 2.01023 0.45554 -0.96782 -0.40108 87.80778 -24.22740 -20.36243 8.98672 9.55104 8.87508 8.95287 -5.93657 -8.36795 -0.05914 -6.00789 -9.32486 0.21164 -0.79135 4.22934 50.64545 -4.95099 16.36114 18.87697 12.24555 -3.65651 -4.28969 1.87918 0.42584 -0.90473 -0.37493 82.08375 -22.64806 -19.03504 8.40090 8.92843 8.29653 8.36925 -5.54958 -7.82245 -0.05528 -5.61625 -8.71699 0.19784 -0.73977 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 -0.142986 0.539818 -0.002509 -0.011417 0.005845 0.004691 0.002959 -0.002091 -0.002517 -0.003137 -0.007204 -0.002239 0.377790 0.126738 0.285650 0.019189 0.011886 0.028780 0.019606 -0.004271 -0.001200 -0.004193 -0.004145 -0.003355 -0.000383 -0.003063 0.072809 -0.267290 -0.002196 0.015581 -0.001963 -0.006641 0.029985 -0.005352 0.000193 -0.004996 0.008046 -0.003799 -0.351731 0.259895 0.199129 -0.008651 0.005165 -0.010136 -0.012284 -0.010352 0.000748 0.001118 0.001010 0.001894 0.001334 0.001047 0.070177 -0.272528 0.004705 -0.004165 -0.003882 0.001950 -0.032943 0.007442 0.002324 0.008133 -0.000843 0.006038 -0.026059 -0.386634 -0.484780 -0.010538 -0.017052 -0.018644 -0.007322 0.014623 0.000451 0.003076 0.003135 0.001461 -0.000951 0.002017 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 0.027830 0.079767 0.005092 -0.008087 0.002397 -0.001136 -0.018257 0.012365 0.002395 0.000251 -0.001446 0.000940 -0.085324 -0.158323 0.053761 -0.007043 -0.037587 0.003926 0.032865 -0.020511 -0.000119 0.003674 -0.002147 -0.000356 -0.002479 0.000683 0.071251 0.035622 0.005563 -0.007692 -0.001482 0.000490 -0.001936 -0.009722 0.002066 0.002254 -0.001968 -0.003448 -0.064511 -0.360872 0.053337 -0.013466 0.008807 0.001187 -0.013877 -0.001349 0.004752 0.000445 -0.001875 0.002456 -0.003199 0.001002 -0.006012 0.001627 0.004301 0.030996 -0.000925 -0.000370 0.010032 -0.034626 0.005123 0.000222 0.002109 0.004528 0.112343 -0.257003 -0.295031 0.001126 0.017416 -0.004843 0.006424 0.001234 -0.000625 -0.002300 0.000530 0.001663 -0.001308 -0.000299 0.9506 -0.1171 -0.2874 0.0694 0.9829 -0.1708 0.3025 0.1424 0.9425 -0.168 0.0758 0.0921 -22.538 10.174 12.364 -8.042 3.63 4.412 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