Gaussian 16 GINC-N6016 ZW519 ABO_A-TS ES64L-G16RevA.03 5-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 25 25 35 35 206 (5D, 7F) def2SVP 69 69 69 69 69 69 69 69 69 69 69 69 69 69 C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] C1[X(C9H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 108.0963 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1152,-1.8553,-.218;-1.6587,-3.5593,-.129;-.3165,-3.1722,-.9869;.5633,-1.0686,-.7882;.7782,-2.0465,.6001;-.6253,-3.0368,-2.0026;.4997,-3.8645,-.9739;-1.3824,-2.9006,1.2075;-2.1811,-2.8608,1.9185;-.5332,-3.2236,1.7738;-2.9093,-2.5653,-.4752;-3.6375,-2.7667,.2832;-3.3864,-2.646,-1.4299;-1.9057,-4.5987,-.1967;-1.2083,-1.7714,.2824;-3.3101,.171,.6971;-2.6029,.1672,1.4979;-3.1899,.8543,-.1149;-4.1374,-.505,.7016;-4.5137,1.648,1.7809;-4.6382,2.5205,1.1745;-5.473,1.2298,2.0077;-4.0173,1.915,2.6901;-2.2314,-1.1636,-.2553;-1.8885,-.6876,-1.1497; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9750336.1.pod_smp.q/Gau-23087.inp" -scrdir="/work/9750336.1.pod_smp.q/" nproc=12 mem=24GB chk=ABO_A-TS.chk #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=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=20,19=11,26=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=20,19=11,26=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 ABO_A-TS 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 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 (Enter /u/local/apps/gaussian/16_sse4/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 2 3 3 8 8 8 11 11 11 15 16 16 16 16 16 20 20 20 24 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 24 24 17 18 19 20 24 21 22 23 25 1.5849 1.0699 1.0702 1.4174 1.6392 1.5155 1.6346 1.0705 1.0702 1.0704 1.07 1.0706 1.4702 1.0705 1.0703 1.5725 1.3059 1.0684 1.0681 1.0684 2.192 1.9626 1.0698 1.0708 1.0697 1.0696 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 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 17 17 17 17 18 18 18 19 19 16 16 16 21 21 22 11 11 11 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 24 13 24 24 8 24 24 18 19 20 24 19 20 24 20 24 21 22 23 22 23 23 15 16 25 16 25 25 117.8027 113.029 88.0547 106.2213 122.3858 108.614 102.104 111.8393 112.6497 93.5532 121.3212 113.6094 99.5165 115.718 108.8912 106.8808 117.728 108.2613 117.7768 118.6844 78.4864 104.5898 118.5499 118.0799 104.8308 118.9484 100.5207 108.333 111.2199 112.591 106.6936 127.8618 121.5902 119.8411 120.48 89.7253 89.8584 119.6789 90.3785 90.2415 89.9496 89.8514 109.4627 109.4787 109.4919 109.5262 109.4041 109.4637 88.8801 115.9144 114.7053 123.1817 107.4745 106.2243 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 A55 A56 20 20 16 16 24 24 17 17 -1 -2 179.5837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5241 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 17 17 17 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 6 7 2 6 7 2 6 7 8 24 8 24 8 24 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 24 12 13 24 12 13 24 1 24 1 24 1 24 15 16 25 15 16 25 15 16 25 11 16 25 11 16 25 21 22 23 21 22 23 21 22 23 11 15 25 11 15 25 11 15 25 11 15 25 11 15 25 11 15 25 -145.4203 -31.3692 90.8006 90.0182 -155.9308 -33.7609 -19.408 94.6431 -143.1871 68.2074 -89.5894 -169.7119 32.4914 -45.4701 156.7332 -25.0838 -145.793 92.2386 73.7884 -46.9208 -168.8893 -156.8099 82.4808 -39.4876 170.1605 -62.0532 53.8033 56.925 -175.2887 -59.4322 -63.5731 64.2131 -179.9304 -167.7588 71.0229 -52.2914 -63.2091 175.5726 52.2583 63.343 -57.8752 178.8105 -83.3016 76.1962 161.1923 -39.31 33.219 -167.2833 -10.6436 -137.4489 98.1164 99.9285 -26.8769 -151.3116 -138.2679 94.9267 -29.5079 113.3174 -126.0527 -2.2837 -41.5361 79.0939 -157.1371 122.4876 -117.4456 2.5624 2.6475 122.7143 -117.2777 -117.0317 3.0351 123.043 -122.1133 131.2112 6.768 -1.9323 -108.6079 126.949 117.8955 11.2199 -113.2232 115.5631 8.5991 -115.7302 -124.5962 128.4399 4.1106 -4.9175 -111.8815 123.7892 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|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 215 A 206 A 337 215 466.1447317993 25 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 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.14965 0.00049 0.00178 0.00342 0.00628 0.01679 0.02038 0.02302 0.02363 0.02418 0.02620 0.02712 0.02803 0.02840 0.03147 0.03228 0.03923 0.04010 0.04108 0.04379 0.04516 0.04853 0.04978 0.05016 0.05507 0.05701 0.05808 0.05848 0.05983 0.06246 0.06819 0.07065 0.07533 0.07996 0.08030 0.08393 0.08683 0.09526 0.09863 0.10305 0.10869 0.10966 0.11171 0.13371 0.17389 0.19729 0.20594 0.21453 0.22377 0.23941 0.26115 0.28253 0.31374 0.32943 0.33758 0.33907 0.34000 0.34086 0.34115 0.34232 0.34386 0.34476 0.34632 0.35586 0.35755 0.35782 0.35984 0.36669 0.37036 R21 R22 A37 A42 A36 1 -0.62167 0.60083 -0.19135 -0.18937 0.18649 A41 A39 A40 R17 A45 1 2 0.00000666 0.00000000 0.00000000 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 A49 A50 A51 A52 A53 A54 A55 A56 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.97823 2.07744 2.08080 2.86292 2.93492 2.91566 2.92473 2.07998 2.08044 2.07973 2.08058 2.07958 2.87527 2.08838 2.08115 2.92715 2.76273 2.05995 2.05698 2.06066 3.77385 3.60109 2.07136 2.07152 2.07112 2.07489 1.96349 1.93916 1.72734 1.88761 1.97426 1.97010 1.76496 1.91625 1.97914 1.74258 2.04387 1.99139 1.81574 1.95843 1.93939 1.95141 1.92739 1.87259 1.97635 1.98666 1.59460 1.90315 2.00197 1.98815 1.92891 1.97209 1.77495 1.87092 1.96836 1.95013 1.81325 1.95340 1.84453 2.09671 2.09089 1.52866 1.60832 2.08871 1.54444 1.62851 1.53014 1.58461 1.84942 1.85046 1.84486 1.96878 1.96843 1.96881 1.79319 1.90829 1.99613 1.98671 1.99755 1.78746 3.13698 3.10794 -2.17423 -0.06165 2.03491 1.98975 -2.18086 -0.08431 -0.08492 2.02766 -2.15897 0.73627 -1.24572 2.81757 0.83558 -1.31509 2.98610 -0.56949 -2.68676 1.51275 1.26011 -0.85716 -2.94084 -2.77262 1.39330 -0.69038 3.01897 -1.07743 0.96433 1.05363 -3.04277 -1.00100 -1.10473 1.08206 3.12382 3.06204 0.96567 -1.12715 -1.37637 2.81045 0.71762 0.81830 -1.27807 2.91229 -1.07633 0.98251 -3.10870 -1.04985 0.96414 3.02298 -0.10572 -2.22143 2.06952 1.96022 -0.15549 -2.14772 -2.21397 1.95350 -0.03873 1.39909 -2.82287 -0.77523 -0.56345 1.49777 -2.73777 3.14096 -1.04603 1.04794 1.04225 3.13844 -1.05078 -1.04837 1.04782 -3.14139 -2.08447 2.20808 0.03304 0.00526 -1.98538 2.12276 2.09805 0.10740 -2.06764 1.04948 -0.94435 -3.11019 -3.13310 1.15625 -1.00959 -1.04247 -3.03630 1.08105 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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2.08115 2.92715 2.76273 2.05995 2.05698 2.06066 3.77384 3.60108 2.07136 2.07152 2.07112 2.07489 1.96349 1.93916 1.72734 1.88761 1.97426 1.97010 1.76496 1.91625 1.97914 1.74258 2.04387 1.99140 1.81574 1.95843 1.93939 1.95141 1.92739 1.87259 1.97635 1.98666 1.59460 1.90315 2.00197 1.98815 1.92891 1.97209 1.77495 1.87092 1.96836 1.95013 1.81325 1.95340 1.84453 2.09671 2.09089 1.52866 1.60832 2.08871 1.54444 1.62852 1.53014 1.58461 1.84942 1.85045 1.84486 1.96878 1.96843 1.96881 1.79319 1.90829 1.99613 1.98671 1.99755 1.78746 3.13698 3.10794 -2.17423 -0.06165 2.03491 1.98975 -2.18086 -0.08431 -0.08492 2.02766 -2.15897 0.73627 -1.24572 2.81758 0.83558 -1.31509 2.98610 -0.56949 -2.68676 1.51275 1.26011 -0.85716 -2.94083 -2.77262 1.39330 -0.69038 3.01897 -1.07743 0.96433 1.05363 -3.04277 -1.00100 -1.10473 1.08206 3.12382 3.06204 0.96567 -1.12715 -1.37637 2.81045 0.71762 0.81830 -1.27807 2.91229 -1.07633 0.98251 -3.10870 -1.04986 0.96414 3.02298 -0.10573 -2.22144 2.06952 1.96022 -0.15549 -2.14772 -2.21398 1.95350 -0.03873 1.39909 -2.82287 -0.77523 -0.56345 1.49777 -2.73777 3.14098 -1.04601 1.04795 1.04226 3.13845 -1.05076 -1.04835 1.04784 -3.14138 -2.08447 2.20807 0.03303 0.00525 -1.98539 2.12276 2.09804 0.10740 -2.06764 1.04946 -0.94437 -3.11021 -3.13312 1.15623 -1.00961 -1.04249 -3.03632 1.08103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000032 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.264663e-11 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 2 3 3 8 8 8 11 11 11 15 16 16 16 16 16 20 20 20 24 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 24 24 17 18 19 20 24 21 22 23 25 1.576 1.0993 1.1011 1.515 1.5531 1.5429 1.5477 1.1007 1.1009 1.1005 1.101 1.1005 1.5215 1.1051 1.1013 1.549 1.462 1.0901 1.0885 1.0905 1.997 1.9056 1.0961 1.0962 1.096 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 17 17 17 17 18 18 18 19 19 16 16 16 21 21 22 11 11 11 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 24 13 24 24 8 24 24 18 19 20 24 19 20 24 20 24 21 22 23 22 23 23 15 16 25 16 25 25 112.4999 111.1059 98.9693 108.1522 113.1167 112.8784 101.125 109.793 113.3965 99.8425 117.105 114.0985 104.0343 112.2098 111.1187 111.8075 110.4314 107.2914 113.2368 113.8274 91.364 109.0422 114.7042 113.9125 110.5184 112.9922 101.6973 107.1959 112.7787 111.7342 103.8914 111.9218 105.6839 120.1327 119.7994 87.5858 92.15 119.6743 88.4897 93.307 87.6705 90.7913 105.9641 106.0233 105.7026 112.8029 112.783 112.8047 102.7422 109.3372 114.3699 113.8299 114.4509 102.4137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 20 16 24 17 -1 179.7357 -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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 17 17 17 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 6 7 2 6 7 2 6 7 8 24 8 24 8 24 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 24 12 13 24 12 13 24 1 24 1 24 1 24 15 16 25 15 16 25 15 16 25 11 16 25 11 16 25 21 22 23 21 22 23 21 22 23 11 15 25 11 15 25 11 15 25 11 15 25 11 15 25 11 15 -124.5739 -3.532 116.5915 114.004 -124.9541 -4.8305 -4.8653 116.1766 -123.6998 42.1854 -71.3746 161.4352 47.8752 -75.3489 171.0911 -32.6292 -153.9399 86.6744 72.199 -49.1116 -168.4974 -158.8594 79.83 -39.5558 172.974 -61.7325 55.252 60.3688 -174.3377 -57.3532 -63.2962 61.9974 178.9819 175.4419 55.3289 -64.5811 -78.8602 161.0268 41.1168 46.8851 -73.2279 166.862 -61.6694 56.2938 -178.1154 -60.1523 55.241 173.2042 -6.0575 -127.2788 118.5748 112.3123 -8.9089 -123.0553 -126.8514 111.9274 -2.219 80.1619 -161.7387 -44.4172 -32.2834 85.816 -156.8625 179.9638 -59.9332 60.0423 59.7163 179.8193 -60.2052 -60.0671 60.0359 -179.9886 -119.4311 126.5135 1.8928 0.3013 -113.7541 121.6253 120.2093 6.1538 -118.4668 60.1307 -54.1074 -178.2006 -179.5137 66.2482 -57.845 -59.7291 -173.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0166672282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1152,-1.8553,-.218;-1.6587,-3.5592,-.129;-.3166,-3.1722,-.9869;.5633,-1.0686,-.7882;.7782,-2.0464,.6001;-.6253,-3.0368,-2.0026;.4997,-3.8645,-.9739;-1.3824,-2.9006,1.2076;-2.1811,-2.8608,1.9185;-.5332,-3.2236,1.7738;-2.9093,-2.5653,-.4752;-3.6375,-2.7667,.2832;-3.3864,-2.646,-1.4299;-1.9057,-4.5987,-.1967;-1.2083,-1.7714,.2824;-3.3101,.171,.6971;-2.6029,.1672,1.4979;-3.1899,.8543,-.1149;-4.1374,-.505,.7016;-4.5137,1.648,1.7809;-4.6382,2.5205,1.1745;-5.473,1.2298,2.0077;-4.0173,1.915,2.6901;-2.2314,-1.1636,-.2553;-1.8885,-.6876,-1.1497; 0.000000 2.461350 0.000000 1.584945 1.639237 0.000000 1.069922 3.402184 2.288819 0.000000 1.070177 2.959482 2.232578 1.711643 0.000000 2.264810 2.202533 1.070163 2.600248 3.118429 0.000000 2.180879 2.337833 1.070353 2.802774 2.420817 1.734579 0.000000 2.316828 1.515462 2.454695 3.335380 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6.029816 6.965323 6.565556 6.834078 7.495530 7.810130 5.172308 4.480428 5.928681 5.189048 4.800011 5.958356 6.723313 4.829581 2.524692 2.490796 2.507264 3.107888 1.095987 1.825669 1.825970 0.000000 2.467060 2.401416 2.869540 2.689659 3.432472 3.195203 3.899007 2.378040 2.688837 3.374641 1.548983 2.224001 2.208074 3.408800 1.461975 1.905614 2.230582 2.248450 2.208585 3.902087 4.335743 4.320063 4.341656 0.000000 2.669862 3.179665 3.227013 2.422458 3.682587 3.253869 4.304689 3.355017 3.775121 4.262930 2.237961 3.009107 2.410278 4.188860 2.161432 2.395101 3.071639 2.439255 2.426956 4.277614 4.445183 4.802163 4.810812 1.097985 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.873,-1.3211,-.2121;-1.4828,1.0624,.2873;-2.5323,.1046,-.3398;-1.8008,-1.8394,-1.179;-2.4435,-1.9614,.4785;-2.7538,.3686,-1.3854;-3.4798,.1547,.218;-.8658,.1576,1.3741;.0051,.6101,1.873;-1.5853,-.1736,2.138;-.2681,1.2023,-.6615;.4493,1.9439,-.2656;-.5491,1.5298,-1.6747;-1.9088,2.0224,.6165;-.5253,-.9092,.344;2.1532,-.1886,-.2273;1.9559,.2696,.742;2.2663,-1.2681,-.3085;2.3541,.442,-1.0939;4.0987,-.0706,.2075;4.6266,-.494,-.6548;4.3118,.9946,.3549;4.235,-.6613,1.1206;.2983,-.2394,-.6612;.2994,-.726,-1.6455; 3.4695053 0.8630250 0.8268841 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 1 0.2358 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 3.21D+02 1.33D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 2.88D+01 1.14D+00. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 1.10D+00 2.13D-01. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 3.02D-02 2.64D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 3.53D-04 4.25D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 2.94D-06 2.74D-04. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 2.42D-08 1.78D-05. 32 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 1.40D-10 1.63D-06. 4 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 9.70D-13 1.41D-07. 3 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 6.54D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 564 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.573 1.097 87.324 0.487 -0.170 83.009 216.656 3.601 97.877 -1.368 -0.747 96.372 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 C C C H H H H C H H C H H H C C H H H C H H H C H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 -0.01947 0.04129 0.05893 0.00059 0.00353 -0.00048 0.00190 -0.00727 0.00114 0.00022 0.05123 -0.00018 -0.00004 0.00552 0.08339 0.00316 -0.00751 -0.00754 -0.00793 -0.22390 0.00306 0.00307 0.00299 -0.14780 0.00091 -10.94419 23.21090 33.12314 1.31824 7.89333 -1.06944 4.23828 -4.08393 2.54982 0.49534 28.79337 -0.40155 -0.09198 12.33238 46.87478 1.77815 -16.78625 -16.84762 -17.72032 -125.85063 6.83366 6.85581 6.67826 -83.07746 2.03719 -3.90516 8.28223 11.81916 0.47038 2.81653 -0.38160 1.51232 -1.45725 0.90984 0.17675 10.27419 -0.14328 -0.03282 4.40050 16.72609 0.63449 -5.98975 -6.01165 -6.32305 -44.90663 2.43842 2.44632 2.38297 -29.64410 0.72692 -3.65059 7.74232 11.04869 0.43972 2.63293 -0.35673 1.41374 -1.36225 0.85053 0.16523 9.60443 -0.13394 -0.03068 4.11364 15.63574 0.59313 -5.59929 -5.61976 -5.91086 -41.97925 2.27946 2.28685 2.22763 -27.71166 0.67953 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 -0.006298 0.000888 0.015221 -0.001614 0.001153 -0.000588 0.004548 -0.004653 -0.003469 -0.001377 -0.012760 -0.001055 -0.003010 -0.000068 -0.009065 0.180928 -0.005619 -0.003081 -0.005228 -0.336275 -0.005511 0.000452 0.003424 -0.142752 0.000865 0.007996 0.004506 -0.007285 0.002429 0.001736 -0.002857 -0.002290 -0.000706 0.001410 -0.002719 0.024020 0.001669 0.000584 0.001373 0.055650 -0.093984 -0.002284 -0.003393 0.012757 0.179461 0.015486 -0.022294 0.007761 0.085061 0.000233 -0.001698 -0.005395 -0.007936 -0.000815 -0.002889 0.003445 -0.002258 0.005359 0.002059 0.004095 -0.011260 -0.000614 0.002426 -0.001305 -0.046585 -0.086943 0.007903 0.006473 -0.007528 0.156813 -0.009975 0.021843 -0.011185 0.057692 -0.001098 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 0.000235 -0.007386 -0.015678 0.001791 0.003986 -0.000995 0.000477 -0.005234 0.000922 -0.001079 0.008293 0.003689 0.001684 -0.001598 -0.243078 0.007248 -0.001266 -0.003245 0.005742 0.009944 0.009129 -0.011565 0.002667 0.015462 -0.001136 0.002769 0.008965 0.020553 0.001565 -0.001459 0.003460 -0.000225 0.000609 0.002158 -0.002599 -0.004674 0.001690 -0.000370 0.000048 0.191933 0.040957 0.002297 -0.008690 -0.000883 -0.108710 0.012835 -0.006198 -0.007614 -0.100515 -0.010373 -0.000021 -0.001016 -0.007431 0.002231 -0.001733 -0.001665 -0.000931 0.003811 0.003412 0.000885 -0.010037 -0.000741 -0.002158 0.000732 -0.204916 0.000042 -0.010351 0.007463 0.001377 0.002048 -0.016555 -0.006942 0.023498 -0.001355 -0.009491 0.9052 -0.0142 -0.4247 0.4246 -0.0096 0.9054 0.017 0.9999 0.0027 -0.0076 -4.0E-4 0.008 -1.02 -0.054 1.074 -0.364 -0.019 0.383 -0.34 -0.018 0.358 1 C 13 -0.6233 -0.2253 0.7488 0.3983 0.7326 0.552 0.6729 -0.6423 0.3669 -0.0126 -3.0E-4 0.0128 -1.684 -0.037 1.721 -0.601 -0.013 0.614 -0.562 -0.012 0.574 2 C 13 -0.5591 -0.2169 0.8003 0.2076 0.8978 0.3884 0.8027 -0.3833 0.4569 -0.0203 -0.0141 0.0344 -2.722 -1.895 4.617 -0.971 -0.676 1.647 -0.908 -0.632 1.54 3 C 13 0.7986 -0.0167 -0.6016 0.4838 -0.5768 0.6583 0.358 0.8167 0.4525 -0.0028 -0.0016 0.0045 -1.51 -0.864 2.374 -0.539 -0.308 0.847 -0.504 -0.288 0.792 4 H 1 0.0815 0.2577 0.9628 0.749 -0.6531 0.1114 0.6575 0.712 -0.2462 -0.0035 -0.0025 0.006 -1.855 -1.355 3.21 -0.662 -0.483 1.145 -0.619 -0.452 1.071 5 H 1 0.1469 0.9752 0.1657 0.8609 -0.0435 -0.5069 0.4871 -0.2171 0.8459 -0.0033 -0.0026 0.0059 -1.755 -1.374 3.129 -0.626 -0.49 1.116 -0.585 -0.458 1.044 6 H 1 -0.024 0.7175 0.6962 0.0829 -0.6925 0.7166 0.9963 0.0749 -0.0429 -0.0032 -0.0014 0.0046 -1.713 -0.739 2.451 -0.611 -0.264 0.875 -0.571 -0.246 0.818 7 H 1 0.7797 0.5954 -0.1938 -0.6013 0.6257 -0.4969 -0.1746 0.504 0.8459 -0.0088 0.0013 0.0075 -1.181 0.174 1.007 -0.421 0.062 0.359 -0.394 0.058 0.336 8 C 13 0.9333 0.0615 -0.3538 -0.27 0.7699 -0.5783 0.2368 0.6352 0.7351 -0.0042 -0.0015 0.0057 -2.255 -0.787 3.043 -0.805 -0.281 1.086 -0.752 -0.263 1.015 9 H 1 0.5749 0.8116 0.104 0.7253 -0.5643 0.3943 -0.3787 0.1513 0.9131 -0.0034 -0.002 0.0053 -1.798 -1.041 2.838 -0.641 -0.371 1.013 -0.6 -0.347 0.947 10 H 1 0.7532 0.0087 0.6577 -0.6208 0.3399 0.7064 0.2174 0.9404 -0.2615 -0.0167 -0.012 0.0287 -2.247 -1.608 3.855 -0.802 -0.574 1.376 -0.75 -0.536 1.286 11 C 13 0.7523 -0.5029 -0.4256 0.3033 -0.309 0.9014 0.5848 0.8072 0.0799 -0.0045 2.0E-4 0.0043 -2.389 0.112 2.277 -0.852 0.04 0.812 -0.797 0.037 0.76 12 H 1 0.9123 -0.4005 -0.0858 0.3684 0.7109 0.5991 -0.179 -0.5782 0.796 -0.0037 -4.0E-4 0.0041 -1.982 -0.193 2.175 -0.707 -0.069 0.776 -0.661 -0.064 0.725 13 H 1 -0.4263 -0.4127 0.8049 0.74 0.3527 0.5727 -0.5203 0.8398 0.155 -0.0017 -8.0E-4 0.0025 -0.91 -0.423 1.333 -0.325 -0.151 0.476 -0.304 -0.141 0.445 14 H 1 0.8171 0.4098 -0.4055 0.0542 0.6456 0.7618 -0.574 0.6444 -0.5053 -0.2262 -0.2066 0.4328 -30.359 -27.72 58.079 -10.833 -9.891 20.724 -10.127 -9.247 19.373 15 C 13 -0.0976 0.8576 0.505 -0.1138 -0.5137 0.8504 0.9887 0.0255 0.1477 -0.0948 -0.0924 0.1872 -12.719 -12.406 25.125 -4.539 -4.427 8.965 -4.243 -4.138 8.381 16 C 13 -0.0495 0.8449 0.5326 0.9905 0.1098 -0.0822 0.128 -0.5235 0.8424 -0.0087 -0.0059 0.0147 -4.66 -3.174 7.835 -1.663 -1.133 2.796 -1.554 -1.059 2.613 17 H 1 0.6788 -0.426 0.5982 0.5791 0.8114 -0.0793 -0.4516 0.4002 0.7974 -0.0087 -0.0064 0.0151 -4.643 -3.435 8.078 -1.657 -1.226 2.882 -1.549 -1.146 2.695 18 H 1 0.5719 -0.2057 0.7941 0.7721 -0.1922 -0.6058 0.2773 0.9595 0.0489 -0.0085 -0.006 0.0145 -4.546 -3.183 7.729 -1.622 -1.136 2.758 -1.517 -1.062 2.578 19 H 1 0.9783 -0.0188 0.2061 -0.0794 0.8855 0.4578 -0.1911 -0.4643 0.8648 -0.3594 0.1796 0.1797 -48.224 24.104 24.119 -17.207 8.601 8.606 -16.086 8.04 8.045 20 C 13 -0.5598 0.3901 0.7311 0.8219 0.1488 0.5499 0.1058 0.9087 -0.4039 -0.0286 0.0047 0.0239 -15.279 2.524 12.756 -5.452 0.9 4.551 -5.097 0.842 4.255 21 H 1 0.3949 0.9024 0.1724 0.894 -0.4207 0.154 -0.2115 -0.0933 0.9729 -0.0287 0.0048 0.0239 -15.303 2.575 12.728 -5.461 0.919 4.542 -5.105 0.859 4.246 22 H 1 0.235 -0.5362 0.8107 0.9662 0.2198 -0.1346 -0.106 0.815 0.5697 -0.0289 0.0051 0.0238 -15.438 2.717 12.721 -5.509 0.969 4.539 -5.149 0.906 4.243 23 H 1 0.9229 -0.0509 0.3817 -0.1074 0.9179 0.382 -0.3698 -0.3936 0.8417 -0.1852 0.0827 0.1025 -24.849 11.096 13.753 -8.867 3.959 4.907 -8.289 3.701 4.587 24 C 13 -1.61806524e+00 -3.16605686e-02 -3.37629574e-02 2.89572984e+02 1.09737680e+00 8.73243906e+01 4.87365169e-01 -1.69989464e-01 8.30087888e+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 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 0.020494735 -0.017918851 -0.025019740 -0.012625749 -0.003226224 -0.025830663 -0.017430324 0.005102129 0.030466761 -0.002068490 0.015231652 -0.018120136 0.020117049 -0.010510233 0.008901367 -0.001746404 0.010923095 -0.019810464 0.008062357 -0.024006480 0.003609488 -0.008766631 -0.016372673 -0.009175448 -0.022632664 0.002519594 0.004881056 0.021349404 -0.004628750 0.001513887 0.016821348 -0.007439391 -0.001760061 -0.020609683 -0.004185399 0.012835937 -0.003992786 -0.005382060 -0.021128499 -0.004017798 -0.024936805 0.000393871 0.074968550 0.076887511 0.105105990 -0.027092425 0.034830176 0.029819221 0.004105472 0.001986686 0.008936495 0.001692092 0.009081737 -0.008373678 -0.010807995 -0.007925897 0.002077264 0.017372418 -0.023625268 -0.018493734 0.000013307 0.015413635 -0.015874966 -0.017314910 -0.012394676 0.002081554 0.014291907 0.001767427 0.017080631 -0.043377224 -0.025681329 -0.044965961 -0.006805556 0.014490393 -0.019150174 0.105105990 0.023947025 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.4504 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 2.41D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 1.67D+01 7.74D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 5.95D-01 1.73D-01. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 1.63D-02 2.46D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 1.67D-04 3.06D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 1.35D-06 1.41D-04. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 1.26D-08 1.31D-05. 31 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 8.36D-11 1.13D-06. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 5.00D-13 7.97D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 3.56D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 561 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5924 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.89D+02 6.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 1.12D+01 5.59D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 3.61D-01 1.06D-01. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 7.69D-03 1.77D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 7.39D-05 1.58D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 5.60D-07 9.05D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 5.04D-09 7.55D-06. 31 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 3.71D-11 6.77D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 2.48D-13 4.96D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.67D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 561 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7479 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.66D+02 6.02D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 9.76D+00 5.93D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 3.07D-01 1.08D-01. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-03 1.69D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.08D-05 1.59D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.50D-07 7.34D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 3.54D-09 6.41D-06. 29 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.57D-11 4.24D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.82D-13 3.15D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.25D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 559 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8307 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.60D+02 5.78D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 9.32D+00 5.90D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 3.09D-01 8.34D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 8.27D-03 2.24D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 8.16D-05 2.05D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 5.94D-07 9.57D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.97D-09 7.94D-06. 29 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 3.12D-11 4.54D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 2.01D-13 3.40D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.35D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 559 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8381 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.52D+02 5.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.94D+00 5.91D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.91D-01 9.26D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.83D-03 1.86D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.86D-05 1.68D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 5.19D-07 8.10D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.47D-09 8.09D-06. 31 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.83D-11 4.16D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.81D-13 2.94D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.22D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 561 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8544 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.48D+02 5.24D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.82D+00 6.43D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.86D-01 9.73D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.09D-03 1.67D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.10D-05 1.49D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.76D-07 7.64D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 3.99D-09 7.49D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.58D-11 4.05D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.68D-13 3.34D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.13D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8574 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.50D+02 5.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.88D+00 6.04D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.91D-01 9.96D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.70D-03 1.89D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.73D-05 1.67D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 5.15D-07 7.98D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.25D-09 7.71D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.68D-11 4.19D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.76D-13 3.01D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.24D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8560 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.49D+02 5.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.85D+00 6.17D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.89D-01 9.86D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.47D-03 1.81D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.49D-05 1.59D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.99D-07 7.90D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.18D-09 7.71D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.65D-11 4.07D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.71D-13 3.47D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.20D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8553 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.49D+02 5.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.83D+00 6.22D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.88D-01 9.79D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-03 1.77D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-05 1.56D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.91D-07 7.25D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.13D-09 7.14D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.62D-11 4.07D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.69D-13 3.54D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.18D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8554 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.49D+02 5.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.83D+00 6.23D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.88D-01 9.79D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.35D-03 1.76D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.35D-05 1.55D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.90D-07 7.79D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.13D-09 7.65D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.62D-11 4.09D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.69D-13 3.59D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.18D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8554 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.49D+02 5.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.83D+00 6.22D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.88D-01 9.80D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-03 1.77D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-05 1.55D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.90D-07 7.76D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.13D-09 7.63D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.62D-11 4.09D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.69D-13 3.59D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.18D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -351.942308141882 -351.976526540684 -0.034218398801 -352.014455961062 -0.037929420378 -352.019580417593 -0.005124456531 -352.020157191314 -0.000576773721 -352.020425961313 -0.000268769999 -352.020453781981 -0.000027820668 -352.020460256357 -0.000006474376 -352.020462456554 -0.000002200197 -352.020463376722 -0.000000920168 -352.020463539680 -0.000000162958 -352.020463567354 -0.000000027674 -352.020463570064 -0.000000002711 -352.020463570208 -0.000000000144 -352.020463570223 -0.000000000015 -352.020463570235 -0.000000000012 -352.020463570 16 0.8554 3.475489037424e+02 -1.744116251738e+03 5.786629156796e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127847 LenY= 3221081181 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. 0.8554 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.49D+02 5.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.83D+00 6.22D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.88D-01 9.80D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-03 1.77D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-05 1.55D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.90D-07 7.76D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.13D-09 7.62D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.63D-11 4.09D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.69D-13 3.59D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.18D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.60 Bohr**3. 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12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 124.12520 520.17249 2091.18061 2182.58069 1.0 0.00157 0.00251 -0.00166 0.99935 0.03592 -0.00245 -0.03593 0.99935 asymmetric 1 0.16651 0.04142 0.03968 3.46951 0.86303 0.82688 592560.3 130.52 156.77 167.36 280.95 359.31 393.89 420.76 436.57 566.53 684.37 725.82 858.51 1022.00 1026.90 1064.35 1107.06 1174.76 1179.90 1281.39 1297.66 1322.10 1369.36 1371.61 1396.85 1429.36 1467.87 1486.40 1552.99 1575.25 1597.65 1604.85 1632.48 1669.27 1693.13 1708.80 1723.57 1773.36 1790.38 1818.90 1845.05 1897.99 1904.17 1910.17 1927.56 1942.66 1952.01 2057.36 2058.28 2099.88 2115.39 2128.80 2159.30 4365.70 4413.38 4414.59 4421.25 4423.63 4426.90 4469.03 4471.74 4499.71 4503.37 4517.98 4524.09 4645.36 4647.18 4726.54 4748.64 0.225694 0.235278 0.236223 0.191479 -351.794769 -351.785185 -351.784241 -351.828985 147.639 37.938 94.172 0.000 0.000 0.000 0.889 2.981 40.362 0.889 2.981 29.253 145.862 31.977 24.557 1 0.602 1.956 3.645 2 0.606 1.942 3.287 3 0.608 1.936 3.161 4 0.636 1.846 2.177 5 0.663 1.763 1.732 6 0.676 1.722 1.572 7 0.688 1.688 1.460 8 0.695 1.667 1.398 9 0.761 1.484 0.986 10 0.832 1.304 0.722 11 0.860 1.240 0.647 12 0.955 1.039 0.455 0.843409e-88 -88.073962 -202.797791 0.547168e+16 15.738121 36.238363 0.182506e+03 2.261277 5.206783 0.100000e+01 0.000000 0.000000 0.543555e+08 7.735244 17.811057 0.551569e+06 5.741600 13.220523 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3032 0.5725 -0.4396 0.7829 -59.9936 -59.5402 -57.4854 0.0918 -0.8875 0.7656 -0.9872 -0.5338 1.5210 0.0918 -0.8875 0.7656 -17.8019 2.9210 -2.6745 1.9352 -1.3034 -0.8544 0.1445 0.1309 -1.1594 0.7611 -1751.4893 -331.6326 -253.2039 -2.4720 -25.0499 -1.3125 4.6777 0.4209 -0.1131 -321.8937 -308.4443 -96.7155 -1.1637 -0.7622 -0.0605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -352.0204636 0.855428 0. 0.153033 5.501E-9 4.187E-7 0.2256943 0.2352785 C01 [X(C9H16)] -0.1203326 -0.1866179 -0.2134655 0.2346175 -0.0586676 -0.0016122 0.0825519 -0.0129956 -0.0884025 -0.0074899 0.0388882 0.1141724 0.0991509 0.0142511 -0.0337355 0.0778232 0.1788686 -0.0157389 -0.0147008 0.0019364 -0.0022821 -0.0200247 0.0062097 0.047612 0.0033326 0.0629645 -0.0085245 0.0560151 -0.016547 0.0795552 0.0364334 -0.015002 -0.0040935 -0.0573388 -0.027564 0.0792139 0.0724448 0.0859573 -0.0665249 -0.178763 0.0398725 -0.0306172 0.0696723 -0.0012965 -0.0014375 -0.0818661 -0.0145273 0.0130284 0.0350593 -0.0323392 -0.0559288 -0.0001309 0.0184161 0.0020701 0.0052655 -0.0653402 -0.150995 -0.0465691 0.0913588 -0.0014456 0.1114483 -0.1260391 -0.024604 -0.0241389 0.0318934 0.0403763 0.0662486 -0.0675397 0.0468807 -0.0340286 -0.0692788 0.0519433 0.1745244 -0.1609476 -0.0154637 -0.0478684 0.0026578 0.1222835 0.0194633 0.0581736 -0.0365356 0.0695044 -0.0136641 -0.0457039 -0.0689908 0.0879317 -0.1058491 0.0749682 -0.0013979 0.0437805 -0.0632929 0.037508 0.0034963 0.1403065 0.0611392 0.0386415 0.0148934 0.0273965 0.0182179 -0.053838 0.0110019 0.0703424 -0.1015844 -0.0789146 0.0234853 0.0381172 0.0021867 -0.0115796 0.1103112 0.0394441 0.010725 0.0320371 -0.001984 -0.0289424 0.0061502 -0.0079884 -0.0415511 -0.0770329 -0.0431143 -0.1362917 -0.0067522 -0.0768787 0.0158986 -0.0282015 -0.2096124 0.0012174 0.0312886 0.0005871 0.0449908 0.0201011 -0.0529089 0.0128604 -0.483164 0.1611682 -0.0357242 -0.1084366 -0.0973314 -0.0407988 0.0244376 0.0100101 0.0990824 -0.0544524 -0.0113527 -0.0930975 -0.0506696 0.0087495 -0.1132024 0.0744119 -0.0543922 -0.0460556 -0.0508366 0.0378632 0.0717552 -0.0281608 0.0606122 0.0513592 0.0582407 -0.0649332 -0.0242954 -0.025131 0.04922 0.0271885 -0.0117115 0.0214668 0.0746899 0.0549837 -0.046422 -0.0625391 -0.0487113 0.0761783 0.0160247 -0.0515186 0.0214331 0.0344303 0.0498067 -0.0127883 -0.0368757 0.0226675 0.0505548 0.0235197 0.0146293 -0.0018002 0.0854338 -0.0251899 0.0932186 0.0306979 0.0969059 -0.1282598 0.0240867 0.0301951 0.0244723 -0.0311805 -0.1335449 0.013979 0.0618707 -0.0238789 -0.0534388 -0.0186703 0.0690734 -0.0456037 0.0114799 -0.0441797 0.049439 -0.0234881 0.0525914 -0.0277322 -0.0639338 0.011263 -0.0997967 -0.0997331 -0.2510048 0.0993375 -0.1018297 0.1175473 0.0402694 0.0693161 -0.1120597 0.1030682 0.1887169 -0.0013631 -0.0066346 0.057995 0.0177411 -0.0863035 0.0114656 0.0404017 0.0716544 -0.1206207 127.3034745|-38.3233519|123.6222541|-19.1404667|18.4850762|95.8732646 -0.000000120 0.000000488 -0.000000648 0.000000354 0.000000088 -0.000000023 0.000000089 0.000000345 -0.000000398 -0.000000510 0.000000511 -0.000000731 0.000000082 0.000000745 -0.000000927 -0.000000208 0.000000233 -0.000000337 0.000000357 0.000000501 -0.000000563 0.000000595 0.000000227 -0.000000282 0.000000754 0.000000031 0.000000059 0.000000815 0.000000457 -0.000000409 -0.000000154 -0.000000108 0.000000448 0.000000153 -0.000000326 0.000000558 -0.000000300 -0.000000257 0.000000310 0.000000639 -0.000000009 0.000000124 0.000000027 0.000000436 -0.000000288 -0.000000241 -0.000000251 0.000000164 0.000000046 -0.000000426 0.000000280 -0.000000342 -0.000000042 0.000000069 -0.000000467 -0.000000442 0.000000359 -0.000000056 -0.000000629 0.000000516 -0.000000563 -0.000000567 0.000000500 -0.000000011 -0.000000810 0.000000859 0.000000075 -0.000000338 0.000000401 -0.000000289 0.000000059 0.000000074 -0.000000726 0.000000083 -0.000000116 108.0963 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1672,-1.9229,-.4369;-1.7769,-3.3673,.0293;-.4924,-3.296,-.8409;.3433,-1.2697,-1.3034;1.1292,-2.0805,.0751;-.7236,-3.3463,-1.9161;.1754,-4.1398,-.61;-1.316,-2.6263,1.3017;-2.1302,-2.4524,2.0221;-.4759,-3.1129,1.8199;-2.8248,-2.3586,-.4994;-3.7731,-2.4563,.0596;-3.0594,-2.5013,-1.5659;-2.1623,-4.3904,.1567;-.9145,-1.4045,.4886;-3.275,.1393,.743;-3.3253,-.562,1.576;-2.5568,.9571,.7597;-4.0214,.0925,-.0506;-4.5434,1.3027,1.7558;-4.7139,2.183,1.1254;-5.4499,.7044,1.9043;-4.0362,1.546,2.6964;-2.1149,-1.0056,-.2443;-1.9196,-.4184,-1.1513; Gaussian 16 GINC-N6016 ZW519 ABO_A-TS ES64L-G16RevA.03 69 C1[X(C9H16)] 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 0 108.0963 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1672,-1.9229,-.4369;-1.7769,-3.3673,.0293;-.4924,-3.296,-.8409;.3433,-1.2697,-1.3034;1.1292,-2.0805,.0751;-.7236,-3.3463,-1.9161;.1754,-4.1398,-.61;-1.316,-2.6263,1.3017;-2.1302,-2.4524,2.0221;-.4759,-3.1129,1.8199;-2.8248,-2.3586,-.4994;-3.7731,-2.4563,.0596;-3.0594,-2.5013,-1.5659;-2.1623,-4.3904,.1567;-.9145,-1.4045,.4886;-3.275,.1393,.743;-3.3253,-.562,1.576;-2.5568,.9571,.7597;-4.0214,.0925,-.0506;-4.5434,1.3027,1.7558;-4.7139,2.183,1.1254;-5.4499,.7044,1.9043;-4.0362,1.546,2.6964;-2.1149,-1.0056,-.2443;-1.9196,-.4184,-1.1513; ABO_A-TS 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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "ABO_A-TS.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 2 3 3 8 8 8 11 11 11 15 16 16 16 16 16 20 20 20 24 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 24 24 17 18 19 20 24 21 22 23 25 1.576 1.0993 1.1011 1.515 1.5531 1.5429 1.5477 1.1007 1.1009 1.1005 1.101 1.1005 1.5215 1.1051 1.1013 1.549 1.462 1.0901 1.0885 1.0905 1.997 1.9056 1.0961 1.0962 1.096 1.098 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 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 17 17 17 17 18 18 18 19 19 16 16 16 21 21 22 11 11 11 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 24 13 24 24 8 24 24 18 19 20 24 19 20 24 20 24 21 22 23 22 23 23 15 16 25 16 25 25 112.4999 111.1059 98.9693 108.1522 113.1167 112.8784 101.125 109.793 113.3965 99.8425 117.105 114.0985 104.0343 112.2098 111.1187 111.8075 110.4314 107.2914 113.2368 113.8274 91.364 109.0422 114.7042 113.9125 110.5184 112.9922 101.6973 107.1959 112.7787 111.7342 103.8914 111.9218 105.6839 120.1327 119.7994 87.5858 92.15 119.6743 88.4897 93.307 87.6705 90.7913 105.9641 106.0233 105.7026 112.8029 112.783 112.8047 102.7422 109.3372 114.3699 113.8299 114.4509 102.4137 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 A55 A56 20 20 16 16 24 24 17 17 -1 -2 179.7357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0718 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 17 17 17 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 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59.7163 179.8193 -60.2052 -60.0671 60.0359 -179.9886 -119.4311 126.5135 1.8928 0.3013 -113.7541 121.6253 120.2093 6.1538 -118.4668 60.1307 -54.1074 -178.2006 -179.5137 66.2482 -57.845 -59.7291 -173.9672 61.9396 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|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. -0.14965 0.00049 0.00178 0.00342 0.00628 0.01679 0.02038 0.02302 0.02363 0.02418 0.02620 0.02712 0.02803 0.02840 0.03147 0.03228 0.03923 0.04010 0.04108 0.04379 0.04516 0.04853 0.04978 0.05016 0.05507 0.05701 0.05808 0.05848 0.05983 0.06246 0.06819 0.07065 0.07533 0.07996 0.08030 0.08393 0.08683 0.09526 0.09863 0.10305 0.10869 0.10966 0.11171 0.13371 0.17389 0.19729 0.20594 0.21453 0.22377 0.23941 0.26115 0.28253 0.31374 0.32943 0.33758 0.33907 0.34000 0.34086 0.34115 0.34232 0.34386 0.34476 0.34632 0.35586 0.35755 0.35782 0.35984 0.36669 0.37036 R21 R22 A37 A42 A36 1 0.62167 -0.60083 0.19135 0.18937 -0.18649 A41 A39 A40 R17 A45 Angle between quadratic step and forces= 72.78 degrees. 1 2 0.00000712 0.00000000 0.00000000 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 A49 A50 A51 A52 A53 A54 A55 A56 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.97823 2.07744 2.08080 2.86292 2.93492 2.91566 2.92473 2.07998 2.08044 2.07973 2.08058 2.07958 2.87527 2.08838 2.08115 2.92715 2.76273 2.05995 2.05698 2.06066 3.77385 3.60109 2.07136 2.07152 2.07112 2.07489 1.96349 1.93916 1.72734 1.88761 1.97426 1.97010 1.76496 1.91625 1.97914 1.74258 2.04387 1.99139 1.81574 1.95843 1.93939 1.95141 1.92739 1.87259 1.97635 1.98666 1.59460 1.90315 2.00197 1.98815 1.92891 1.97209 1.77495 1.87092 1.96836 1.95013 1.81325 1.95340 1.84453 2.09671 2.09089 1.52866 1.60832 2.08871 1.54444 1.62851 1.53014 1.58461 1.84942 1.85046 1.84486 1.96878 1.96843 1.96881 1.79319 1.90829 1.99613 1.98671 1.99755 1.78746 3.13698 3.10794 -2.17423 -0.06165 2.03491 1.98975 -2.18086 -0.08431 -0.08492 2.02766 -2.15897 0.73627 -1.24572 2.81757 0.83558 -1.31509 2.98610 -0.56949 -2.68676 1.51275 1.26011 -0.85716 -2.94084 -2.77262 1.39330 -0.69038 3.01897 -1.07743 0.96433 1.05363 -3.04277 -1.00100 -1.10473 1.08206 3.12382 3.06204 0.96567 -1.12715 -1.37637 2.81045 0.71762 0.81830 -1.27807 2.91229 -1.07633 0.98251 -3.10870 -1.04985 0.96414 3.02298 -0.10572 -2.22143 2.06952 1.96022 -0.15549 -2.14772 -2.21397 1.95350 -0.03873 1.39909 -2.82287 -0.77523 -0.56345 1.49777 -2.73777 3.14096 -1.04603 1.04794 1.04225 3.13844 -1.05078 -1.04837 1.04782 -3.14139 -2.08447 2.20808 0.03304 0.00526 -1.98538 2.12276 2.09805 0.10740 -2.06764 1.04948 -0.94435 -3.11019 -3.13310 1.15625 -1.00959 -1.04247 -3.03630 1.08105 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.97823 2.07744 2.08080 2.86292 2.93492 2.91566 2.92473 2.07998 2.08044 2.07973 2.08058 2.07958 2.87527 2.08838 2.08115 2.92715 2.76273 2.05995 2.05698 2.06066 3.77384 3.60108 2.07136 2.07152 2.07112 2.07489 1.96349 1.93916 1.72734 1.88761 1.97426 1.97010 1.76496 1.91625 1.97914 1.74258 2.04387 1.99140 1.81574 1.95843 1.93939 1.95141 1.92739 1.87259 1.97635 1.98666 1.59460 1.90315 2.00197 1.98815 1.92891 1.97209 1.77495 1.87092 1.96836 1.95013 1.81325 1.95340 1.84453 2.09671 2.09089 1.52866 1.60832 2.08871 1.54444 1.62852 1.53014 1.58461 1.84942 1.85045 1.84486 1.96878 1.96843 1.96881 1.79319 1.90829 1.99613 1.98671 1.99755 1.78746 3.13698 3.10794 -2.17423 -0.06165 2.03491 1.98975 -2.18086 -0.08431 -0.08492 2.02766 -2.15897 0.73627 -1.24572 2.81758 0.83558 -1.31509 2.98610 -0.56949 -2.68676 1.51275 1.26011 -0.85716 -2.94083 -2.77262 1.39330 -0.69038 3.01897 -1.07743 0.96433 1.05363 -3.04277 -1.00100 -1.10473 1.08206 3.12382 3.06204 0.96567 -1.12715 -1.37637 2.81045 0.71762 0.81830 -1.27807 2.91229 -1.07633 0.98251 -3.10870 -1.04986 0.96414 3.02298 -0.10573 -2.22144 2.06952 1.96022 -0.15549 -2.14772 -2.21398 1.95350 -0.03873 1.39909 -2.82287 -0.77523 -0.56345 1.49777 -2.73777 3.14098 -1.04601 1.04795 1.04226 3.13846 -1.05076 -1.04835 1.04784 -3.14138 -2.08447 2.20807 0.03303 0.00525 -1.98539 2.12276 2.09804 0.10740 -2.06764 1.04946 -0.94437 -3.11021 -3.13313 1.15623 -1.00961 -1.04249 -3.03632 1.08103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000034 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.273308e-11 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 2 3 3 8 8 8 11 11 11 15 16 16 16 16 16 20 20 20 24 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 24 24 17 18 19 20 24 21 22 23 25 1.576 1.0993 1.1011 1.515 1.5531 1.5429 1.5477 1.1007 1.1009 1.1005 1.101 1.1005 1.5215 1.1051 1.1013 1.549 1.462 1.0901 1.0885 1.0905 1.997 1.9056 1.0961 1.0962 1.096 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 1 1 8 17 17 17 17 18 18 18 19 19 16 16 16 21 21 22 11 11 11 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 24 13 24 24 8 24 24 18 19 20 24 19 20 24 20 24 21 22 23 22 23 23 15 16 25 16 25 25 112.4999 111.1059 98.9693 108.1522 113.1167 112.8784 101.125 109.793 113.3965 99.8425 117.105 114.0985 104.0343 112.2098 111.1187 111.8075 110.4314 107.2914 113.2368 113.8274 91.364 109.0422 114.7042 113.9125 110.5184 112.9922 101.6973 107.1959 112.7787 111.7342 103.8914 111.9218 105.6839 120.1327 119.7994 87.5858 92.15 119.6743 88.4897 93.307 87.6705 90.7913 105.9641 106.0233 105.7026 112.8029 112.783 112.8047 102.7422 109.3372 114.3699 113.8299 114.4509 102.4137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 20 16 24 17 -1 179.7357 -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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 2 2 12 12 12 13 13 13 1 1 1 8 8 8 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 17 17 17 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 2 6 7 2 6 7 2 6 7 8 24 8 24 8 24 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 24 12 13 24 12 13 24 1 24 1 24 1 24 15 16 25 15 16 25 15 16 25 11 16 25 11 16 25 21 22 23 21 22 23 21 22 23 11 15 25 11 15 25 11 15 25 11 15 25 11 15 25 11 15 -124.5739 -3.532 116.5915 114.004 -124.9541 -4.8305 -4.8653 116.1766 -123.6998 42.1854 -71.3746 161.4352 47.8752 -75.3489 171.0911 -32.6292 -153.9399 86.6744 72.199 -49.1116 -168.4974 -158.8594 79.83 -39.5558 172.974 -61.7325 55.252 60.3688 -174.3377 -57.3532 -63.2962 61.9974 178.9819 175.4419 55.3289 -64.5811 -78.8602 161.0268 41.1168 46.8851 -73.2279 166.862 -61.6694 56.2938 -178.1154 -60.1523 55.241 173.2042 -6.0575 -127.2788 118.5748 112.3123 -8.9089 -123.0553 -126.8514 111.9274 -2.219 80.1619 -161.7387 -44.4172 -32.2834 85.816 -156.8625 179.9638 -59.9332 60.0423 59.7163 179.8193 -60.2052 -60.0671 60.0359 -179.9886 -119.4311 126.5135 1.8928 0.3013 -113.7541 121.6253 120.2093 6.1538 -118.4668 60.1307 -54.1074 -178.2006 -179.5137 66.2482 -57.845 -59.7291 -173.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 215 A 206 A 206 337 215 35 35 465.9016766145 25 25 25 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 -0.0177078689 0.000000 2.466386 0.000000 1.576012 1.553093 0.000000 1.099334 3.266703 2.240176 0.000000 1.101110 3.178559 2.223969 1.781913 0.000000 2.237753 2.212349 1.100919 2.413670 2.999911 0.000000 2.223711 2.194689 1.100548 2.957462 2.370624 1.772989 0.000000 2.391041 1.542903 2.391102 3.373428 2.789511 3.350144 2.858239 0.000000 3.406568 2.221070 3.404497 4.309955 3.814834 4.276320 3.884737 1.100998 0.000000 2.631154 2.227878 2.667145 3.718044 2.585915 3.751474 2.717242 1.100469 1.792719 0.000000 3.024160 1.547698 2.536804 3.445114 4.005178 2.719879 3.490849 2.364807 2.617106 3.386095 0.000000 4.007044 2.194465 3.504077 4.495583 4.916669 3.740983 4.344262 2.758435 2.559337 3.794845 1.105122 0.000000 3.466995 2.222561 2.783286 3.628237 4.518217 2.508547 3.749957 3.358353 3.706704 4.302615 1.101297 1.775888 0.000000 3.444911 1.100675 2.231862 4.260132 4.021958 2.730655 2.472877 2.267056 2.690155 2.691123 2.235614 2.518916 2.709456 0.000000 1.514993 2.192569 2.350214 2.193512 2.191972 3.096694 3.142726 1.521527 2.219794 2.209859 2.352803 3.075989 3.166183 3.253141 0.000000 4.182456 3.879454 4.696022 4.389171 4.977005 5.072444 5.660943 3.434875 3.108578 4.423964 2.825867 2.729879 3.514294 4.701108 2.831945 0.000000 4.254525 3.558095 4.619691 4.717034 4.939775 5.168780 5.462082 2.893790 2.280509 3.832187 2.790299 2.467500 3.701843 4.245516 2.775649 1.090080 0.000000 4.140731 4.454458 4.991205 4.198239 4.825153 5.388818 5.942971 3.830634 3.660558 4.692420 3.556769 3.690610 4.197792 5.395840 2.889216 1.088507 1.887972 0.000000 4.664184 4.124863 4.955789 4.740807 5.591611 5.116700 5.986462 4.066895 3.787969 5.132607 2.764195 2.563222 3.154231 4.857547 3.490612 1.090453 1.886485 1.883930 0.000000 6.115674 5.695917 6.655910 6.313133 6.815390 7.048885 7.581858 5.104834 4.471539 6.003834 4.630790 4.195273 5.263671 6.374834 4.701448 1.997036 2.234508 2.249092 2.236114 0.000000 6.566917 6.374516 7.190795 6.587574 7.309141 7.466412 8.178962 5.891249 5.382045 6.818372 5.180253 4.852282 5.650112 7.117585 5.264193 2.528579 3.109084 2.508015 2.496629 1.096115 0.000000 6.628371 5.795353 6.936585 6.909967 7.374748 7.303560 7.837870 5.342880 4.582538 6.270556 4.695846 4.025531 5.294676 6.310350 5.198248 2.529495 2.495117 3.121565 2.497370 1.096201 1.826058 0.000000 6.286394 6.029816 6.965323 6.565556 6.834078 7.495530 7.810130 5.172308 4.480428 5.928681 5.189048 4.800011 5.958356 6.723313 4.829581 2.524692 2.490796 2.507264 3.107888 1.095987 1.825669 1.825970 0.000000 2.467060 2.401416 2.869540 2.689659 3.432472 3.195203 3.899007 2.378040 2.688837 3.374641 1.548983 2.224001 2.208074 3.408800 1.461975 1.905614 2.230582 2.248450 2.208585 3.902087 4.335743 4.320063 4.341656 0.000000 2.669862 3.179665 3.227013 2.422458 3.682587 3.253869 4.304689 3.355017 3.775121 4.262930 2.237961 3.009107 2.410278 4.188860 2.161432 2.395101 3.071639 2.439255 2.426956 4.277614 4.445183 4.802163 4.810812 1.097985 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:1;2;3;8;11;15;16;20;24;4;5;6;7;9;10;12;13;14;17;18;19;21;22;23;25/rA:25nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.873,-1.3211,-.2121;-1.4828,1.0624,.2873;-2.5323,.1046,-.3398;-1.8008,-1.8394,-1.179;-2.4435,-1.9614,.4785;-2.7538,.3686,-1.3854;-3.4798,.1547,.218;-.8658,.1576,1.3741;.0051,.6101,1.873;-1.5853,-.1736,2.138;-.2681,1.2023,-.6615;.4493,1.9439,-.2656;-.5491,1.5298,-1.6747;-1.9088,2.0224,.6165;-.5253,-.9092,.344;2.1532,-.1886,-.2273;1.9559,.2696,.742;2.2663,-1.2681,-.3085;2.3541,.442,-1.0939;4.0987,-.0706,.2075;4.6266,-.494,-.6548;4.3118,.9946,.3549;4.235,-.6613,1.1206;.2983,-.2394,-.6612;.2994,-.726,-1.6455; 3.4695053 0.8630250 0.8268841 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= 215 215 215 215 215 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -352.020463570230 -352.020463570 1 0.8554 3.475489040008e+02 -1.744116251167e+03 5.786629148506e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221127847 LenY= 3221081181 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. 0.8554 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7507 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=921707824. 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= 21321 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.53D-14 1.28D-09 XBig12= 1.49D+02 5.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.53D-14 1.28D-09 XBig12= 8.83D+00 6.22D-01. 75 vectors produced by pass 2 Test12= 1.53D-14 1.28D-09 XBig12= 2.88D-01 9.80D-02. 75 vectors produced by pass 3 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-03 1.77D-02. 75 vectors produced by pass 4 Test12= 1.53D-14 1.28D-09 XBig12= 6.36D-05 1.55D-03. 75 vectors produced by pass 5 Test12= 1.53D-14 1.28D-09 XBig12= 4.90D-07 7.76D-05. 75 vectors produced by pass 6 Test12= 1.53D-14 1.28D-09 XBig12= 4.13D-09 7.62D-06. 30 vectors produced by pass 7 Test12= 1.53D-14 1.28D-09 XBig12= 2.63D-11 4.09D-07. 3 vectors produced by pass 8 Test12= 1.53D-14 1.28D-09 XBig12= 1.69D-13 3.59D-08. 2 vectors produced by pass 9 Test12= 1.53D-14 1.28D-09 XBig12= 1.18D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.683 5.027 87.414 1.643 -0.037 86.702 145.143 5.754 98.859 2.063 -0.209 100.255 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 C C C H H H H C H H C H H H C C H H H C H H H C H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 -0.02514 0.05034 0.05214 0.00030 0.00207 -0.00033 0.00091 -0.00262 0.00186 0.00129 0.06564 -0.00519 -0.00177 0.00042 0.36860 -0.03268 -0.01823 -0.01797 -0.01694 -0.35704 0.00609 0.00622 0.00616 -0.25889 0.00469 -14.13079 28.29503 29.30498 0.68098 4.62866 -0.73270 2.02685 -1.47032 4.14984 2.88996 36.89538 -11.59230 -3.95451 0.94438 207.19004 -18.36895 -40.74824 -40.15745 -37.86068 -200.69304 13.61907 13.89843 13.77803 -145.52340 10.48424 -5.04222 10.09637 10.45675 0.24299 1.65162 -0.26145 0.72323 -0.52465 1.48077 1.03121 13.16519 -4.13642 -1.41107 0.33698 73.93056 -6.55450 -14.53998 -14.32918 -13.50963 -71.61227 4.85962 4.95930 4.91634 -51.92637 3.74104 -4.71352 9.43821 9.77509 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