Gaussian 16 GINC-N1916 ZW519 ABO_B-TS ES64L-G16RevA.03 5-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 26 26 38 38 220 (5D, 7F) def2SVP 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 72 C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] C1[X(C10H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4095,.5496,-.2416;-2.9969,-1.3307,-.3132;-1.7381,-.7035,-1.1555;-1.069,1.4425,-.723;-.6956,.3326,.5254;-2.1015,-.4802,-2.1368;-.8564,-1.3019,-1.2527;-2.7313,-.8126,1.0873;-3.4982,-.9436,1.8218;-1.8308,-1.1106,1.5825;-4.3559,-.4388,-.4977;-5.0289,-.8055,.249;-4.861,-.452,-1.4408;-3.1399,-2.3741,-.5023;-2.7111,.4313,.3056;-3.8118,.986,-.1215;-3.5567,1.5953,-.9632;-5.1857,2.2797,1.2108;-5.5963,4.343,1.7138;-5.266,3.8427,.3423;-4.7837,1.8728,2.115;-6.0245,1.6201,1.131;-4.8994,4.8929,2.3112;-6.584,4.6342,2.0046;-6.0257,3.9233,-.4069;-4.3483,4.1849,-.0883; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9750337.1.pod_smp.q/Gau-5126.inp" -scrdir="/work/9750337.1.pod_smp.q/" nproc=12 mem=24GB chk=ABO_B-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_B-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 26 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/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 R27 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 20 21 22 20 23 24 25 26 1.5854 1.07 1.07 1.4169 1.6393 1.5167 1.6359 1.07 1.07 1.07 1.07 1.07 1.4693 1.07 1.07 1.5708 1.3045 1.07 2.31 1.7899 1.07 1.07 1.4968 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 15 15 17 16 16 16 20 20 21 20 20 23 18 18 18 19 19 25 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 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 16 13 16 16 8 16 16 15 17 18 17 18 18 20 21 22 21 22 22 23 24 24 19 25 26 25 26 26 117.7853 113.0259 88.063 106.2296 122.3933 108.6092 102.0826 111.8001 112.6337 93.6357 121.3111 113.6207 99.5186 115.7277 108.8816 106.877 117.7416 108.2518 117.8113 118.6575 78.4809 104.5649 118.6003 118.0617 104.8913 119.0063 100.3562 108.2959 111.1944 112.6907 106.7837 127.8219 121.5058 89.1392 114.2469 116.1104 107.3679 123.4485 106.0572 103.6464 92.9194 94.4801 139.3718 117.8344 97.0754 122.6602 122.9346 108.0319 81.7905 115.9358 115.8554 117.3719 116.817 107.6405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 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 11 11 11 15 15 15 17 17 17 16 16 16 21 21 21 22 22 22 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 15 17 18 15 17 18 11 17 18 11 17 18 20 21 22 20 21 22 20 21 22 19 25 26 19 25 26 19 25 26 18 25 26 18 25 26 -145.3375 -31.2858 90.8709 90.1073 -155.841 -33.6843 -19.3171 94.7347 -143.1087 68.1847 -89.5042 -169.7473 32.5637 -45.4918 156.8192 -25.1198 -145.8394 92.1985 73.8239 -46.8957 -168.8577 -156.8066 82.4738 -39.4882 170.2048 -62.0397 53.7921 56.9918 -175.2528 -59.4209 -63.5774 64.178 -179.9902 -167.8475 70.8966 -52.4506 -63.2923 175.4519 52.1047 63.3015 -57.9544 178.6984 -83.2938 76.113 161.1619 -39.4313 33.1927 -167.4005 -10.5451 98.1576 -137.8844 100.0068 -151.2905 -27.3325 -138.1851 -29.4824 94.4756 113.1572 -2.0337 -125.6719 -41.6095 -156.8004 79.5614 -129.6241 87.7779 -9.5594 122.6949 -19.9031 -117.2404 -1.5283 -144.1263 118.5364 -156.2785 87.2096 -40.3913 -44.9653 -161.4772 70.922 101.0659 -15.446 -143.0468 105.7223 -139.2593 -9.1617 -105.7028 9.3156 139.4132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 230 A 220 A 362 230 523.4346884648 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.21736 0.00149 0.00369 0.00601 0.00705 0.01657 0.01690 0.01796 0.01978 0.02271 0.02622 0.02869 0.03058 0.03194 0.03617 0.03925 0.03986 0.04018 0.04038 0.04314 0.04420 0.04516 0.04902 0.05089 0.05540 0.05543 0.05690 0.05774 0.05891 0.05977 0.06082 0.06660 0.06899 0.07430 0.07717 0.08090 0.08634 0.09565 0.09979 0.10051 0.10488 0.11125 0.11267 0.12977 0.15611 0.17572 0.20036 0.20424 0.21565 0.22312 0.23856 0.26453 0.28336 0.31645 0.32823 0.33701 0.33840 0.33920 0.33980 0.34019 0.34170 0.34335 0.34514 0.34645 0.34796 0.35017 0.35061 0.36552 0.36629 0.36702 0.36890 0.36909 R19 A49 D78 D80 R17 1 0.61361 -0.53357 -0.19010 0.18987 -0.15467 D84 A51 D86 A50 A52 1 0.00000021 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 R27 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 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 2.98517 2.07766 2.08109 2.86588 2.94285 2.90944 2.93073 2.08130 2.08106 2.08010 2.08104 2.07997 2.88066 2.08935 2.08147 2.91478 2.71214 2.07317 3.83935 2.81804 2.06178 2.06248 2.76808 2.06196 2.06287 2.07203 2.07481 1.95939 1.94094 1.71583 1.88902 1.97655 1.97943 1.75959 1.92467 1.97584 1.73184 2.05066 1.99459 1.82426 1.95473 1.94045 1.95088 1.92271 1.87191 1.97776 1.98936 1.59747 1.90221 1.99746 1.98719 1.93077 1.97836 1.75345 1.86944 1.99497 1.93869 1.80939 1.94892 1.84464 1.82103 2.02415 1.87656 2.03083 1.96775 1.74271 1.84100 1.62071 1.62614 2.07811 2.09232 2.02967 2.10145 2.10306 2.05001 1.35878 1.99664 1.97505 2.04565 2.06964 1.94757 -2.19101 -0.07573 2.01817 1.97276 -2.19514 -0.10124 -0.10717 2.00812 -2.18117 0.75468 -1.22338 2.82555 0.84749 -1.29594 3.00918 -0.55242 -2.67025 1.53357 1.26550 -0.85232 -2.93169 -2.75839 1.40697 -0.67240 3.00961 -1.08461 0.95823 1.03984 -3.05438 -1.01154 -1.11836 1.07060 3.11344 3.08662 0.98654 -1.08276 -1.35994 2.82316 0.75387 0.83745 -1.26263 2.95126 -1.09265 0.95949 -3.12695 -1.07481 0.95207 3.00421 -0.15501 2.10285 -2.24840 1.91241 -2.11292 -0.18098 -2.25307 0.00479 1.93672 1.44030 -0.81353 -2.81198 -0.51568 -2.76951 1.51522 3.03383 0.91784 -1.11630 1.03630 -1.07970 -3.11383 -1.13058 3.03661 1.00248 -3.11943 1.16402 -1.09283 -1.33380 2.94965 0.69281 1.36566 -0.63408 -2.89093 1.67209 -2.66724 -0.24659 -1.73089 0.21296 2.63362 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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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1.73184 2.05066 1.99459 1.82426 1.95473 1.94045 1.95088 1.92271 1.87191 1.97776 1.98936 1.59747 1.90221 1.99746 1.98719 1.93077 1.97836 1.75345 1.86944 1.99497 1.93869 1.80939 1.94892 1.84464 1.82103 2.02415 1.87656 2.03083 1.96775 1.74271 1.84100 1.62071 1.62614 2.07811 2.09232 2.02967 2.10145 2.10306 2.05001 1.35878 1.99664 1.97505 2.04565 2.06964 1.94757 -2.19101 -0.07573 2.01817 1.97276 -2.19514 -0.10124 -0.10717 2.00812 -2.18117 0.75468 -1.22338 2.82555 0.84749 -1.29594 3.00918 -0.55242 -2.67025 1.53357 1.26550 -0.85232 -2.93169 -2.75839 1.40697 -0.67240 3.00961 -1.08461 0.95823 1.03984 -3.05438 -1.01154 -1.11836 1.07060 3.11344 3.08662 0.98654 -1.08276 -1.35994 2.82316 0.75387 0.83745 -1.26263 2.95126 -1.09265 0.95949 -3.12695 -1.07481 0.95207 3.00421 -0.15501 2.10285 -2.24840 1.91241 -2.11292 -0.18098 -2.25307 0.00479 1.93672 1.44030 -0.81353 -2.81198 -0.51568 -2.76951 1.51522 3.03383 0.91784 -1.11630 1.03630 -1.07970 -3.11383 -1.13058 3.03661 1.00248 -3.11943 1.16402 -1.09283 -1.33380 2.94965 0.69281 1.36566 -0.63408 -2.89093 1.67209 -2.66724 -0.24659 -1.73089 0.21296 2.63362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000001 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.285736e-15 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 20 21 22 20 23 24 25 26 1.5797 1.0995 1.1013 1.5166 1.5573 1.5396 1.5509 1.1014 1.1012 1.1007 1.1012 1.1007 1.5244 1.1056 1.1015 1.5424 1.4352 1.0971 2.0317 1.4912 1.091 1.0914 1.4648 1.0911 1.0916 1.0965 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 15 15 17 16 16 16 20 20 21 20 20 23 18 18 18 19 19 25 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 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 16 13 16 16 8 16 16 15 17 18 17 18 18 20 21 22 21 22 22 23 24 24 19 25 26 25 26 26 112.2647 111.2075 98.3096 108.2329 113.2481 113.4132 100.817 110.2757 113.2075 99.2274 117.4943 114.2816 104.5226 111.9975 111.1798 111.7773 110.163 107.2527 113.3173 113.9819 91.5283 108.9888 114.4459 113.8577 110.6253 113.3514 100.4651 107.111 114.3036 111.0788 103.6705 111.6649 105.6903 104.3375 115.9751 107.519 116.358 112.744 99.8501 105.4814 92.8601 93.1712 119.067 119.8813 116.2913 120.4043 120.4963 117.457 77.8523 114.3993 113.1622 117.2073 118.5819 111.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 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 11 11 11 15 15 15 17 17 17 16 16 16 21 21 21 22 22 22 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 15 17 18 15 17 18 11 17 18 11 17 18 20 21 22 20 21 22 20 21 22 19 25 26 19 25 26 19 25 26 18 25 26 18 25 -125.5357 -4.3389 115.6329 113.0308 -125.7723 -5.8006 -6.1404 115.0565 -124.9717 43.2402 -70.0943 161.8922 48.5577 -74.2521 172.4134 -31.6515 -152.9941 87.867 72.5081 -48.8345 -167.9734 -158.044 80.6134 -38.5255 172.438 -62.1437 54.9024 59.5785 -175.0032 -57.9571 -64.0775 61.3407 178.3869 176.8502 56.5245 -62.0375 -77.9189 161.7553 43.1933 47.9825 -72.3432 169.0948 -62.6041 54.9749 -179.161 -61.582 54.5497 172.1287 -8.8811 120.4845 -128.8239 109.5732 -121.0612 -10.3695 -129.0914 0.2743 110.9659 82.5234 -46.612 -161.1145 -29.5462 -158.6815 86.816 173.8257 52.5881 -63.9591 59.3756 -61.8621 -178.4093 -64.7773 173.985 57.4378 -178.7301 66.6932 -62.6143 -76.4208 169.0025 39.695 78.2464 -36.3303 -165.6378 95.8038 -152.8216 -14.1285 -99.1727 12.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0171921065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4095,.5496,-.2416;-2.9969,-1.3307,-.3132;-1.7381,-.7035,-1.1555;-1.069,1.4425,-.723;-.6956,.3325,.5254;-2.1015,-.4802,-2.1368;-.8564,-1.3019,-1.2527;-2.7313,-.8127,1.0873;-3.4982,-.9436,1.8218;-1.8308,-1.1107,1.5825;-4.3558,-.4388,-.4977;-5.0289,-.8055,.249;-4.861,-.452,-1.4408;-3.1399,-2.3741,-.5023;-2.7111,.4313,.3056;-3.8118,.986,-.1215;-3.5567,1.5953,-.9632;-5.1857,2.2796,1.2108;-5.5963,4.343,1.7138;-5.266,3.8427,.3423;-4.7837,1.8728,2.115;-6.0245,1.6201,1.131;-4.8994,4.8929,2.3112;-6.584,4.6342,2.0046;-6.0257,3.9233,-.4069;-4.3483,4.1849,-.0883; 0.000000 2.461796 0.000000 1.585409 1.639312 0.000000 1.070000 3.402205 2.289103 0.000000 1.070000 2.960623 2.232822 1.711657 0.000000 2.265217 2.202434 1.070000 2.600278 3.118358 0.000000 2.180910 2.337781 1.070000 2.803106 2.420535 1.734056 0.000000 2.317086 1.516659 2.455293 3.335565 2.402330 3.301839 3.038148 0.000000 3.293996 2.226982 3.467015 4.250986 3.341273 4.223343 4.069473 1.070000 0.000000 2.502207 2.236444 2.769602 3.523329 2.118682 3.782024 3.004049 1.070000 1.692817 0.000000 3.118291 1.635901 2.712076 3.793868 3.878000 2.787597 3.682530 2.300238 2.523974 3.339801 0.000000 3.895763 2.172726 3.579390 4.656032 4.488705 3.790447 4.462162 2.445742 2.199028 3.478360 1.070000 0.000000 3.788737 2.349179 3.145992 4.299253 4.672462 2.846101 4.098117 3.325248 3.569851 4.330870 1.070000 1.734539 0.000000 3.407357 1.070000 2.276467 4.347773 3.788962 2.708618 2.631879 2.265363 2.752504 2.766989 2.285560 2.567719 2.745470 0.000000 1.416936 1.889203 2.090303 2.185650 2.029836 2.677296 2.978650 1.469300 2.192923 2.186983 2.026709 2.627703 2.907286 2.950702 0.000000 2.444612 2.463250 2.867717 2.844872 3.248999 3.022661 3.904930 2.421497 2.756457 3.350166 1.570834 2.197213 2.215666 3.447656 1.304454 0.000000 2.494950 3.049099 2.937452 2.503933 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1.539611 2.386524 3.376169 2.785548 3.342546 2.862132 0.000000 3.405811 2.219315 3.401785 4.313548 3.808507 4.270185 3.890260 1.101241 0.000000 2.623663 2.226974 2.666172 3.711495 2.571747 3.750235 2.727913 1.100671 1.792485 0.000000 3.053175 1.550877 2.550347 3.487423 4.026612 2.733150 3.499410 2.354015 2.597183 3.379369 0.000000 4.028053 2.199017 3.517626 4.532886 4.926589 3.760904 4.352402 2.739690 2.526632 3.777084 1.105636 0.000000 3.513198 2.229939 2.813056 3.691229 4.559772 2.542609 3.771986 3.353119 3.688281 4.304927 1.101464 1.775465 0.000000 3.454607 1.101375 2.233818 4.273245 4.021434 2.737181 2.464973 2.269162 2.698794 2.692699 2.241219 2.532899 2.714787 0.000000 1.516558 2.195298 2.342605 2.196590 2.200004 3.079356 3.145769 1.524381 2.219434 2.211894 2.352719 3.069809 3.170869 3.258178 0.000000 2.442709 2.377672 2.824342 2.677344 3.412170 3.139125 3.859033 2.359421 2.684091 3.352122 1.542437 2.237254 2.194171 3.393444 1.435201 0.000000 2.685224 3.183703 3.220056 2.450010 3.702754 3.230718 4.300881 3.355298 3.773356 4.262967 2.250545 3.025551 2.419437 4.195009 2.159046 1.097074 0.000000 4.269219 3.964495 4.777379 4.482165 5.058410 5.143236 5.746292 3.505921 3.159710 4.487906 2.897166 2.781289 3.569088 4.789502 2.905556 2.031698 2.468598 0.000000 5.803136 5.737576 6.528528 5.948392 6.436808 6.942612 7.456984 5.022687 4.500107 5.858787 4.744921 4.491457 5.391691 6.534446 4.423684 3.803597 4.053859 1.857453 0.000000 4.537965 4.950007 5.463664 4.596301 5.144205 5.884672 6.393413 4.210103 3.982832 5.002736 4.099716 4.188414 4.752522 5.894042 3.284392 2.822948 2.959848 1.491243 1.464806 0.000000 4.401282 3.648145 4.727690 4.859849 5.099449 5.246494 5.583380 3.028710 2.391758 3.973508 2.812147 2.424576 3.689425 4.322256 2.924703 2.353592 3.141455 1.091049 2.292029 2.234974 0.000000 4.776751 4.274085 5.085708 4.849579 5.695545 5.236884 6.120296 4.182960 3.890204 5.240604 2.911834 2.716183 3.278026 5.021520 3.581821 2.358881 2.507036 1.091415 2.318563 2.244262 1.853769 0.000000 6.260135 6.022465 6.946486 6.561699 6.787149 7.485231 7.786687 5.131714 4.432884 5.864306 5.198998 4.809557 5.975021 6.727236 4.798648 4.392290 4.843477 2.487856 1.091144 2.225773 2.445735 3.099810 0.000000 6.572431 6.479502 7.249721 6.592733 7.284384 7.535317 8.235795 5.935802 5.437966 6.832920 5.312705 5.023649 5.791010 7.259109 5.266325 4.441662 4.499010 2.520757 1.091622 2.227159 3.107120 2.524058 1.865647 0.000000 4.643027 5.396255 5.666065 4.437567 5.290665 5.930879 6.644192 4.838046 4.802079 5.631356 4.465305 4.726240 4.916896 6.404023 3.654367 3.076743 2.804945 2.185625 2.194670 1.096471 3.146102 2.561233 3.132319 2.528550 0.000000 4.198559 4.868184 5.289026 4.384837 4.593945 5.874797 6.098756 3.851780 3.679482 4.450150 4.351891 4.529026 5.144200 5.828617 2.965138 3.018719 3.321893 2.171934 2.211330 1.097943 2.542639 3.138576 2.553182 3.141859 1.814822 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7953,1.4617,-.2502;1.8951,-.9542,.3043;2.7177,.1847,-.3676;1.6193,1.9395,-1.2246;2.2361,2.2107,.4262;2.9633,-.0519,-1.4147;3.6693,.331,.166;1.1204,-.16,1.3718;.3595,-.7602,1.8948;1.7633,.3319,2.1176;.7098,-1.3698,-.6054;.1551,-2.2162,-.16;1.0225,-1.6822,-1.6143;2.5182,-1.7947,.6485;.5607,.7889,.3182;-.0824,-.0473,-.6549;-.2285,.3883,-1.6511;-2.0106,-.4712,-.1747;-3.7757,-.0831,.254;-2.6981,.8491,-.086;-1.7261,-.9836,.7456;-2.1547,-1.1013,-1.0542;-4.0088,-.3008,1.2974;-4.5088,-.3804,-.4982;-2.7793,1.3826,-1.0405;-2.2932,1.4947,.7044; 3.0266822 0.7638823 0.7151580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 0.2986 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7833 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696353. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 2.60D+02 1.05D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 2.18D+01 7.86D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 8.61D-01 2.09D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.80D-02 2.20D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 1.74D-04 1.36D-03. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 1.64D-06 1.14D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 1.68D-08 1.10D-05. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 1.15D-10 7.54D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 7.77D-13 8.29D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 5.83D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.348 -3.897 97.757 -2.479 0.564 91.407 196.797 -4.532 110.500 -0.084 0.421 106.150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H H H C C H C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 1 1 1 1 1 1 0.01566 -0.03265 -0.04748 -0.00046 -0.00295 0.00038 -0.00148 0.00597 -0.00091 -0.00012 -0.03632 0.00057 0.00013 -0.00448 -0.06700 0.10493 -0.00041 -0.02847 0.15754 0.00205 0.00708 0.00521 -0.00516 -0.00481 0.00157 0.00057 8.80109 -18.35400 -26.68591 -1.02826 -6.59106 0.85030 -3.30355 3.35340 -2.04287 -0.25960 -20.41677 1.26536 0.29652 -10.02234 -37.66109 58.97922 -0.92698 -16.00070 88.55087 1.15198 15.82489 11.63748 -11.53419 -10.73978 3.49781 1.28444 3.14045 -6.54917 -9.52220 -0.36691 -2.35185 0.30341 -1.17879 1.19658 -0.72895 -0.09263 -7.28521 0.45151 0.10581 -3.57622 -13.43841 21.04525 -0.33077 -5.70945 31.59715 0.41106 5.64672 4.15254 -4.11569 -3.83222 1.24811 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0.017571 0.008331 -0.025239 0.005361 0.000026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.001712 0.005065 0.003486 -0.000776 -0.003174 -0.000308 -0.001663 0.004836 0.000433 0.000992 -0.002274 -0.001801 -0.000875 0.001264 0.125097 0.036385 -0.001421 -0.170939 -0.280351 -0.021509 -0.009777 -0.006791 -0.017957 0.022506 0.000140 0.005955 0.001938 0.010830 0.021256 0.000609 -0.001100 0.002422 0.000528 -0.000153 0.000059 -0.002677 -0.003973 0.001127 -0.000377 0.000566 0.215419 -0.101300 -0.004878 0.201845 0.252235 0.017004 -0.003138 0.007441 0.005630 0.013253 -0.004201 -0.004104 -0.001292 -0.000455 -0.001970 0.001450 -0.001934 0.000446 -0.000514 0.003322 0.002816 0.001088 -0.013538 -0.000919 -0.001216 0.000088 -0.142794 -0.028722 -0.008248 0.046909 -0.212584 -0.015024 0.003150 -0.010506 0.024448 -0.008049 0.003233 -0.002134 -0.1756 0.9576 0.2285 -0.2606 -0.2691 0.9272 0.9493 0.1032 0.2968 -0.0065 3.0E-4 0.0062 -0.867 0.036 0.831 -0.309 0.013 0.296 -0.289 0.012 0.277 1 C 13 0.6957 -0.3951 -0.5999 0.1296 0.8905 -0.4361 0.7065 0.2257 0.6707 -0.0116 -0.001 0.0126 -1.551 -0.133 1.685 -0.554 -0.047 0.601 -0.518 -0.044 0.562 2 C 13 0.7764 -0.1013 -0.622 -0.0051 0.986 -0.167 0.6302 0.1328 0.765 -0.0277 0.0114 0.0163 -3.72 1.533 2.187 -1.327 0.547 0.78 -1.241 0.511 0.73 3 C 13 0.1551 0.9424 -0.2963 -0.395 0.3341 0.8558 0.9055 -0.0157 0.424 -0.0038 0.0014 0.0024 -2.027 0.757 1.27 -0.723 0.27 0.453 -0.676 0.252 0.424 4 H 1 0.5585 0.7734 0.2999 0.8063 -0.4211 -0.4153 0.1949 -0.4738 0.8588 -0.005 0.0022 0.0028 -2.679 1.168 1.511 -0.956 0.417 0.539 -0.894 0.39 0.504 5 H 1 -0.3829 -0.0708 0.9211 0.9038 0.1777 0.3893 -0.1913 0.9815 -0.004 -0.0048 0.0021 0.0027 -2.558 1.106 1.452 -0.913 0.395 0.518 -0.853 0.369 0.484 6 H 1 0.9572 0.2815 -0.068 -0.0878 0.5057 0.8582 -0.276 0.8155 -0.5087 -0.0038 0.0012 0.0026 -2.02 0.619 1.401 -0.721 0.221 0.5 -0.674 0.206 0.467 7 H 1 0.3968 -0.6077 0.6879 -0.6234 0.3717 0.6879 0.6738 0.7018 0.2313 -0.0059 -9.0E-4 0.0068 -0.788 -0.123 0.911 -0.281 -0.044 0.325 -0.263 -0.041 0.304 8 C 13 -0.048 0.7956 -0.6039 -0.3912 0.5413 0.7443 0.9191 0.272 0.2852 -0.0041 0.0016 0.0025 -2.188 0.865 1.323 -0.781 0.309 0.472 -0.73 0.289 0.441 9 H 1 0.5789 -0.2171 0.786 0.7747 -0.1543 -0.6132 0.2544 0.9639 0.0788 -0.0043 0.0016 0.0026 -2.288 0.875 1.413 -0.816 0.312 0.504 -0.763 0.292 0.471 10 H 1 0.1108 0.8931 0.436 0.756 -0.3605 0.5463 -0.6451 -0.2691 0.7151 -0.0232 0.009 0.0142 -3.113 1.205 1.908 -1.111 0.43 0.681 -1.038 0.402 0.637 11 C 13 0.5015 0.8609 0.0851 -0.5003 0.2083 0.8404 0.7058 -0.4641 0.5352 -0.0022 -5.0E-4 0.0027 -1.191 -0.253 1.444 -0.425 -0.09 0.515 -0.397 -0.084 0.482 12 H 1 0.1332 0.4079 0.9033 0.2989 0.8524 -0.429 0.945 -0.3271 0.0084 -0.0029 3.0E-4 0.0026 -1.568 0.183 1.385 -0.56 0.065 0.494 -0.523 0.061 0.462 13 H 1 0.7359 -0.6661 -0.121 0.5201 0.6706 -0.5289 0.4335 0.3263 0.84 -0.0019 4.0E-4 0.0014 -0.992 0.231 0.761 -0.354 0.082 0.272 -0.331 0.077 0.254 14 H 1 -0.5808 0.4001 0.7089 -0.2126 0.7661 -0.6066 0.7858 0.503 0.3599 -0.3469 0.166 0.1809 -46.554 22.278 24.277 -16.612 7.949 8.662 -15.529 7.431 8.098 15 C 13 0.4201 0.3563 0.8346 -0.3547 0.911 -0.2104 0.8353 0.2076 -0.5091 -0.086 -0.0692 0.1552 -11.541 -9.281 20.822 -4.118 -3.312 7.43 -3.85 -3.096 6.945 16 C 13 0.5556 0.4625 0.691 0.8179 -0.4534 -0.3542 0.1495 0.762 -0.6301 -0.0102 -1.0E-4 0.0103 -5.464 -0.049 5.513 -1.95 -0.017 1.967 -1.823 -0.016 1.839 17 H 1 0.8925 0.2836 -0.3506 0.1504 0.5457 0.8243 -0.4252 0.7885 -0.4444 -0.4271 0.1926 0.2345 -57.311 25.839 31.473 -20.45 9.22 11.23 -19.117 8.619 10.498 18 C 13 -0.636 -0.0585 0.7695 0.406 0.8226 0.3981 0.6563 -0.5656 0.4994 -0.2583 -0.248 0.5063 -34.66 -33.275 67.935 -12.368 -11.873 24.241 -11.561 -11.099 22.661 19 C 13 0.6732 0.7392 -0.0202 -0.357 0.3489 0.8665 0.6475 -0.5761 0.4988 -0.0201 -0.0162 0.0363 -2.694 -2.174 4.869 -0.961 -0.776 1.737 -0.899 -0.725 1.624 20 C 13 0.073 -0.0476 0.9962 0.8889 0.4561 -0.0433 -0.4523 0.8887 0.0756 -0.0293 0.0023 0.0269 -15.617 1.246 14.37 -5.572 0.445 5.128 -5.209 0.416 4.793 21 H 1 0.1371 0.9708 0.197 0.866 -0.0209 -0.4997 0.4809 -0.2391 0.8435 -0.029 0.0042 0.0248 -15.487 2.259 13.228 -5.526 0.806 4.72 -5.166 0.754 4.412 22 H 1 0.7693 0.5063 -0.3896 0.6132 -0.414 0.6728 -0.1793 0.7565 0.6289 -0.0346 -0.0016 0.0361 -18.435 -0.844 19.279 -6.578 -0.301 6.879 -6.149 -0.282 6.431 23 H 1 -0.3762 0.3603 0.8536 -0.487 0.7069 -0.513 0.7882 0.6087 0.0905 -0.0345 -0.0016 0.036 -18.396 -0.836 19.231 -6.564 -0.298 6.862 -6.136 -0.279 6.415 24 H 1 0.8476 -0.3343 0.4122 0.4247 0.8929 -0.1491 -0.3182 0.3015 0.8988 -0.0059 -0.002 0.0079 -3.148 -1.084 4.232 -1.123 -0.387 1.51 -1.05 -0.362 1.412 25 H 1 9.30909747e-01 1.75833740e-01 -1.68892874e-01 2.27347865e+02 -3.89744415e+00 9.77567877e+01 -2.47929455e+00 5.64378974e-01 9.14073237e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 1 1 1 1 1 1 0.023087904 -0.011888464 -0.027167562 -0.015036815 -0.003974464 -0.026208127 -0.017487774 0.000686120 0.032364156 -0.004488008 0.016958749 -0.015864917 0.021755545 -0.009326211 0.006904711 -0.003748918 0.013016684 -0.018349009 0.010621622 -0.023301284 0.000675101 -0.007732173 -0.017943126 -0.013097074 -0.022398046 -0.000202933 0.005602573 0.022252714 -0.002880551 0.000428747 0.015705517 -0.006612273 0.002923839 -0.019835259 -0.009901269 0.011309830 -0.004244508 -0.002826176 -0.021388870 -0.000725319 -0.025987934 -0.002654539 0.059546145 0.080160514 0.111391072 -0.043569770 -0.019674589 -0.034676050 -0.011636325 0.019922901 -0.014370207 -0.012513859 0.074186427 -0.047853124 -0.006422579 -0.027099542 -0.026393641 0.010058030 -0.051983062 0.084629137 0.035843478 0.021537040 0.015120950 -0.033315365 0.003923928 -0.014900175 0.023032735 -0.001245998 0.007408961 -0.022072480 -0.002250651 -0.003823826 -0.019484980 -0.012586701 -0.008721633 0.022808490 -0.000707133 -0.003290321 0.111391072 0.028027380 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.3458 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7819 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696339. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 2.85D+02 1.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 2.33D+01 8.21D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 9.03D-01 2.18D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 2.01D-02 2.02D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-04 1.11D-03. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 1.92D-06 1.23D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 1.91D-08 1.20D-05. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 1.37D-10 8.61D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 9.47D-13 8.23D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 6.74D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4878 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7812 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696332. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 2.53D+02 1.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.88D+01 7.09D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 6.93D-01 1.98D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 1.60D-02 1.84D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 1.61D-04 1.09D-03. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 1.51D-06 1.01D-04. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 1.44D-08 9.54D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 1.00D-10 9.03D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 7.08D-13 8.15D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 5.38D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5816 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7812 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696332. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 2.08D+02 7.89D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.39D+01 5.85D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.86D-01 1.44D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 9.92D-03 1.44D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 9.03D-05 8.51D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 7.87D-07 6.93D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 7.37D-09 6.99D-06. 36 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 4.72D-11 5.02D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 3.13D-13 3.59D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.38D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 588 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5847 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.89D+02 7.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.26D+01 5.51D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.38D-01 1.25D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 7.76D-03 1.42D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 6.74D-05 7.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 6.03D-07 7.91D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.89D-09 6.89D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 4.04D-11 5.30D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.77D-13 3.55D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.01D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5747 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.85D+02 7.31D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.27D+01 5.88D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.45D-01 1.24D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 7.28D-03 1.32D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 6.22D-05 6.73D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.71D-07 6.12D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.22D-09 5.90D-06. 35 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.83D-11 4.74D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.79D-13 3.74D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.89D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 586 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5889 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.82D+02 7.17D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.29D+01 5.96D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.50D-01 1.20D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.79D-03 8.79D-03. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 6.23D-05 6.01D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 6.21D-07 6.73D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.34D-09 5.37D-06. 39 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 4.49D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.73D-13 3.03D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.85D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6982 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7812 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696332. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.79D+02 6.28D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.20D+01 6.13D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.24D-01 1.12D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.41D-03 1.10D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.24D-05 4.79D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.41D-07 7.70D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 4.97D-09 6.13D-06. 39 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.59D-11 5.79D-07. 3 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.58D-13 3.75D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.80D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 591 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6899 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7812 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696332. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.80D+02 6.42D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.44D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.39D-01 1.16D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.60D-03 1.08D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.53D-05 4.96D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.71D-07 6.86D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.06D-09 5.75D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.73D-11 5.42D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.75D-13 4.05D-08. 3 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 1.95D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 590 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6762 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.80D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.24D+01 6.42D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.41D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.70D-03 1.05D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.73D-05 5.70D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.88D-07 6.65D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.15D-09 5.42D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.82D-11 5.24D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.82D-13 4.10D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.02D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6703 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.79D+02 6.56D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.24D+01 6.39D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.39D-01 1.13D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.76D-03 1.07D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.80D-05 6.13D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.76D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.19D-09 5.45D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.86D-11 5.09D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.04D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.04D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6769 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.59D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.22D+01 6.21D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.34D-01 1.09D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.71D-03 1.04D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.33D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.92D-07 6.73D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.23D-09 5.65D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 4.95D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.04D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6663 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.43D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.38D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.83D-03 1.08D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.87D-05 6.56D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.95D-07 6.78D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.24D-09 5.83D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.88D-11 4.89D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 3.90D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.03D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6738 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.33D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.36D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.80D-05 6.28D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.70D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.66D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.05D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.08D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6733 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.73D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.30D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.71D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.68D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.03D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.07D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 9.15D-15 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6730 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.31D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.30D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.92D-07 6.71D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.69D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.02D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.06D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.04D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6729 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.71D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.68D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.03D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.06D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.04D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6730 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.70D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.67D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.04D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.07D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6730 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.71D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.68D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.04D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.07D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6730 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.71D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.68D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.03D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.07D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -390.004353037409 -390.042436509258 -0.038083471850 -390.089092487417 -0.046655978159 -390.094201999777 -0.005109512360 -390.095520410296 -0.001318410519 -390.095813612729 -0.000293202433 -390.095921956973 -0.000108344245 -390.095964074961 -0.000042117988 -390.095987089459 -0.000023014498 -390.095997689727 -0.000010600269 -390.095999034115 -0.000001344388 -390.095999202211 -0.000000168096 -390.095999228365 -0.000000026154 -390.095999231701 -0.000000003336 -390.095999233151 -0.000000001450 -390.095999233554 -0.000000000403 -390.095999233609 -0.000000000055 -390.095999233613 -0.000000000004 -390.095999233617 -0.000000000004 -390.095999234 19 0.6730 3.852162299242e+02 -1.980767046117e+03 6.653620448815e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114226 LenY= 3221060885 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. 0.6730 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.71D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.68D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.04D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.07D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.593 8.768 95.877 -0.366 1.052 92.675 163.100 9.253 109.451 -1.858 2.088 109.512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H H H C C H C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 1 1 1 1 1 1 0.02445 -0.03710 -0.04542 -0.00035 -0.00078 0.00032 -0.00102 0.00218 -0.00174 -0.00110 -0.06238 0.00715 0.00194 0.00005 -0.32496 0.21338 -0.00513 0.06750 0.13938 0.00469 0.00910 0.00771 -0.00588 -0.00560 0.00078 0.00103 13.74141 -20.85430 -25.53081 -0.78770 -1.73423 0.70587 -2.28105 1.22607 -3.89192 -2.44972 -35.06289 15.98883 4.32563 0.11268 -182.65778 119.93849 -11.45663 37.94234 78.34434 2.63561 20.34526 17.23681 -13.13610 -12.51043 1.73954 2.31009 4.90328 -7.44133 -9.11003 -0.28107 -0.61882 0.25187 -0.81394 0.43749 -1.38873 -0.87412 -12.51131 5.70521 1.54349 0.04021 -65.17684 42.79704 -4.08801 13.53877 27.95521 0.94045 7.25970 6.15052 -4.68729 -4.46403 0.62071 0.82430 4.58364 -6.95625 -8.51616 -0.26275 -0.57848 0.23545 -0.76088 0.40897 -1.29820 -0.81714 -11.69572 5.33330 1.44288 0.03759 -60.92808 40.00717 -3.82152 12.65620 26.13286 0.87915 6.78645 5.74958 -4.38173 -4.17303 0.58025 0.77056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 -0.006339 0.013227 -0.011534 0.001141 -0.007847 0.002882 -0.004703 0.005605 0.006749 -0.000208 0.014312 -0.000386 0.003276 0.001662 -0.108115 0.397443 -0.000778 -0.172372 0.097301 0.007764 0.006161 0.006453 -0.019581 0.007861 -0.004456 -0.009698 0.009180 -0.011558 -0.010936 0.003286 -0.000261 0.001160 0.002268 -0.004935 -0.007773 0.004718 -0.033229 -0.000460 0.001041 -0.002678 -0.112801 -0.209150 -0.014285 0.095634 0.149615 0.023385 0.001750 0.002645 -0.014093 -0.011357 0.003137 0.007505 -0.002840 -0.001669 0.022470 -0.004427 0.008108 -0.004042 0.002434 -0.000670 0.001023 -0.004511 0.018918 0.000845 -0.004317 0.001016 0.220916 -0.188293 0.015063 0.076738 -0.246916 -0.031149 -0.007911 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280.21 302.85 397.72 417.50 546.73 680.54 724.05 854.07 957.37 1041.58 1099.96 1109.04 1137.34 1170.43 1172.78 1189.60 1281.11 1295.29 1318.58 1368.07 1373.16 1390.67 1401.17 1442.00 1450.64 1486.59 1527.94 1539.81 1559.29 1605.57 1640.22 1683.10 1691.16 1700.26 1717.49 1751.89 1764.92 1774.00 1787.46 1822.24 1844.53 1893.21 1901.35 1912.41 1961.54 2051.68 2072.78 2098.18 2111.99 2127.27 2150.42 2156.46 4357.68 4409.38 4419.27 4422.03 4456.95 4459.65 4468.55 4497.01 4512.75 4519.58 4523.63 4547.90 4560.43 4583.67 4720.10 4733.51 0.233242 0.242820 0.243765 0.198310 -389.862758 -389.853179 -389.852235 -389.897689 152.372 38.403 95.667 0.000 0.000 0.000 0.889 2.981 40.637 0.889 2.981 29.654 150.595 32.441 25.376 1 0.597 1.973 4.418 2 0.603 1.953 3.552 3 0.605 1.946 3.367 4 0.635 1.847 2.182 5 0.643 1.825 2.039 6 0.678 1.717 1.556 7 0.686 1.692 1.473 8 0.750 1.513 1.039 9 0.830 1.310 0.729 10 0.859 1.243 0.650 11 0.951 1.045 0.461 0.607838e-91 -91.216212 -210.033090 0.116772e+17 16.067339 36.996416 0.277145e+03 2.442707 5.624541 0.100000e+01 0.000000 0.000000 0.624254e+08 7.795362 17.949484 0.674948e+06 5.829270 13.422391 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1974 -0.6071 -0.4723 0.7941 -63.0951 -65.2099 -61.6443 0.6044 0.9754 -0.5883 0.2213 -1.8935 1.6721 0.6044 0.9754 -0.5883 3.2036 -1.4649 -2.5828 1.7107 -1.5495 -1.6483 -3.7269 -0.1854 -0.9729 1.4266 -1834.2671 -402.9025 -261.5874 18.2710 25.8754 -3.5473 -2.3102 -3.3320 -0.8091 -376.9002 -327.3615 -107.6108 1.1773 3.7255 2.0909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.0959992 0.673012 0. 0.110313 4.966E-9 8.128E-7 0.2332415 0.2428204 C01 [X(C10H16)] -0.2822809 -0.0637999 -0.1177581 0.3572057 -0.10072 -0.0405146 0.1255202 -0.0319048 -0.0857314 -0.0359084 0.0720078 0.133544 0.0479797 -0.0094084 -0.0371461 0.0498568 0.2214276 -0.0423143 -0.0496303 -0.0195033 0.0013496 -0.0358343 0.0281182 0.066576 0.0209253 0.0333985 -0.0112195 0.0835318 -0.0220555 0.0644839 0.0405804 0.0095074 -0.0310697 -0.0326476 -0.0221475 0.0806801 0.054088 0.0852989 -0.0870219 -0.2087172 0.0150356 -0.0023099 0.0241589 0.0041785 -0.0119653 -0.0609432 -0.0293648 0.0246383 0.0293125 -0.044754 -0.0759561 0.0070254 0.0015195 -0.0172316 -0.0021537 -0.0762078 -0.140766 -0.0808988 0.1054047 0.0124911 0.1299503 -0.1124842 -0.0343304 -0.0170235 0.0180128 0.0411155 0.1336173 -0.0653997 0.026538 0.0379178 -0.0956785 0.0680437 0.2593338 -0.1873622 -0.0357878 -0.0303771 -0.0126063 0.1288372 0.0079624 0.0523276 -0.0272834 0.0603035 -0.0016017 -0.0744856 -0.1163357 0.0688631 -0.1038079 0.0503214 0.0237355 0.0151106 -0.0596281 0.0182573 0.0182963 0.236935 0.0371137 -0.0030755 0.0399954 0.0508298 0.0183401 -0.1313394 0.0112117 0.0897858 -0.0832416 -0.0901085 0.05091 0.0332747 -0.0124422 -0.0117464 0.13501 0.0722946 -0.0196182 0.0182225 -0.0073539 -0.0444276 -0.0234215 -0.0166635 -0.0523208 -0.0896915 -0.0678277 -0.1117786 0.0270452 -0.0436682 0.019738 0.0187434 -0.2499605 0.0226152 0.0479598 0.024577 0.0340571 0.1317921 -0.0885713 0.0096979 -0.7335948 0.2592948 0.0732884 -0.1687986 -0.0459076 -0.0234983 -0.5954395 0.1850363 -0.018683 0.1497335 0.0310959 0.0404645 -0.0665183 0.1515613 0.1826177 0.0423644 0.0000912 0.0232455 -0.0019692 -0.0653658 0.0254807 -0.0250322 0.0738409 -0.1152245 0.2803026 -0.20172 0.0115946 -0.068743 -0.1377546 -0.1156671 -0.139905 0.0195718 -0.0424432 -0.4542085 0.4000072 0.2637333 0.1143662 -0.3059489 -0.077726 0.378807 -0.3820081 -0.0812855 0.0719979 -0.0270992 -0.0599251 -0.2583814 0.3746852 0.1098825 -0.124867 0.1112537 0.1308985 0.079192 -0.0577725 -0.0527155 -0.0381577 -0.0223489 0.0442488 -0.0209982 0.061773 0.0210928 0.0366221 -0.0680581 -0.0707679 -0.0105945 0.0079225 0.007073 -0.0604847 0.0076183 0.0554525 0.0624856 0.030927 -0.0173736 0.1264102 0.002416 -0.0105841 0.0473335 -0.0038896 -0.0587441 0.0056263 0.0447903 -0.0167683 0.1499716 -0.004139 -0.0371936 -0.0171719 -0.0102554 0.002826 0.0709334 -0.0563618 0.004088 0.0022343 0.0001866 0.0315852 0.0385117 0.0921751 -0.0560948 -0.0671622 -0.0512927 -0.042909 0.079142 0.0138206 -0.0014987 -0.0347849 0.0265295 0.0465904 133.6994611|-40.2271393|137.2898213|-19.9881858|22.1522095|103.1551029 -0.000000142 0.000000980 -0.000000664 0.000001159 0.000000255 0.000000370 0.000000650 0.000000646 -0.000000094 -0.000000825 0.000000715 -0.000000812 -0.000000020 0.000001695 -0.000001043 0.000000375 0.000000158 0.000000075 0.000001131 0.000001177 -0.000000202 0.000001040 0.000000850 -0.000000045 0.000001273 0.000000634 0.000000194 0.000001362 0.000001535 -0.000000315 0.000000556 -0.000000604 0.000000621 0.000000930 -0.000000902 0.000000974 0.000000351 -0.000001091 0.000000825 0.000001871 0.000000220 0.000000718 -0.000000003 0.000000640 -0.000000392 -0.000000286 -0.000000289 0.000000046 -0.000000951 -0.000000576 -0.000000083 -0.000000516 -0.000000741 0.000000218 -0.000001073 -0.000000850 0.000000028 -0.000001268 -0.000000343 -0.000000371 0.000000190 -0.000000484 0.000000381 -0.000000684 -0.000001418 0.000000553 -0.000000601 -0.000000547 0.000000059 -0.000001512 -0.000001482 0.000000214 -0.000001937 -0.000000554 -0.000000545 -0.000001068 0.000000373 -0.000000710 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5287,.6308,-.754;-3.1275,-1.0873,.0498;-1.9956,-.8589,-.9951;-1.5671,1.2333,-1.6729;-.5006,.6674,-.3608;-2.352,-1.018,-2.0249;-1.1709,-1.5671,-.822;-2.6498,-.178,1.1967;-3.3843,-.0819,2.0115;-1.6778,-.4692,1.6232;-4.406,-.3135,-.365;-5.2309,-.5165,.3426;-4.7693,-.5778,-1.3707;-3.2968,-2.1508,.2808;-2.5785,1.0272,.2661;-3.8803,1.1361,-.3283;-3.9399,1.6929,-1.2718;-5.1706,2.2262,.8007;-5.7685,3.7238,1.7225;-4.5438,3.5727,.9333;-5.1121,1.5294,1.6383;-5.999,2.078,.1057;-5.7493,3.5827,2.8043;-6.6476,4.2085,1.2936;-4.4792,4.1366,-.0048;-3.5799,3.5506,1.4585; Gaussian 16 GINC-N1916 ZW519 ABO_B-TS ES64L-G16RevA.03 72 C1[X(C10H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5287,.6308,-.754;-3.1275,-1.0873,.0498;-1.9956,-.8589,-.9951;-1.5671,1.2333,-1.6729;-.5006,.6674,-.3608;-2.352,-1.018,-2.0249;-1.1709,-1.5671,-.822;-2.6498,-.178,1.1967;-3.3843,-.0819,2.0115;-1.6778,-.4692,1.6232;-4.406,-.3135,-.365;-5.2309,-.5165,.3426;-4.7693,-.5778,-1.3707;-3.2968,-2.1508,.2808;-2.5785,1.0272,.2661;-3.8803,1.1361,-.3283;-3.9399,1.6929,-1.2718;-5.1706,2.2262,.8007;-5.7685,3.7238,1.7225;-4.5438,3.5727,.9333;-5.1121,1.5294,1.6383;-5.999,2.078,.1057;-5.7493,3.5827,2.8043;-6.6476,4.2085,1.2936;-4.4792,4.1366,-.0048;-3.5799,3.5506,1.4585; ABO_B-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 26 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "ABO_B-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 R27 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 20 21 22 20 23 24 25 26 1.5797 1.0995 1.1013 1.5166 1.5573 1.5396 1.5509 1.1014 1.1012 1.1007 1.1012 1.1007 1.5244 1.1056 1.1015 1.5424 1.4352 1.0971 2.0317 1.4912 1.091 1.0914 1.4648 1.0911 1.0916 1.0965 1.0979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 15 15 17 16 16 16 20 20 21 20 20 23 18 18 18 19 19 25 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 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 16 13 16 16 8 16 16 15 17 18 17 18 18 20 21 22 21 22 22 23 24 24 19 25 26 25 26 26 112.2647 111.2075 98.3096 108.2329 113.2481 113.4132 100.817 110.2757 113.2075 99.2274 117.4943 114.2816 104.5226 111.9975 111.1798 111.7773 110.163 107.2527 113.3173 113.9819 91.5283 108.9888 114.4459 113.8577 110.6253 113.3514 100.4651 107.111 114.3036 111.0788 103.6705 111.6649 105.6903 104.3375 115.9751 107.519 116.358 112.744 99.8501 105.4814 92.8601 93.1712 119.067 119.8813 116.2913 120.4043 120.4963 117.457 77.8523 114.3993 113.1622 117.2073 118.5819 111.5874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 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 11 11 11 15 15 15 17 17 17 16 16 16 21 21 21 22 22 22 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 15 17 18 15 17 18 11 17 18 11 17 18 20 21 22 20 21 22 20 21 22 19 25 26 19 25 26 19 25 26 18 25 26 18 25 26 -125.5357 -4.3389 115.6329 113.0308 -125.7723 -5.8006 -6.1404 115.0565 -124.9717 43.2402 -70.0943 161.8922 48.5577 -74.2521 172.4134 -31.6515 -152.9941 87.867 72.5081 -48.8345 -167.9734 -158.044 80.6134 -38.5255 172.438 -62.1437 54.9024 59.5785 -175.0032 -57.9571 -64.0775 61.3407 178.3869 176.8502 56.5245 -62.0375 -77.9189 161.7553 43.1933 47.9825 -72.3432 169.0948 -62.6041 54.9749 -179.161 -61.582 54.5497 172.1287 -8.8811 120.4845 -128.8239 109.5732 -121.0612 -10.3695 -129.0914 0.2743 110.9659 82.5234 -46.612 -161.1145 -29.5462 -158.6815 86.816 173.8257 52.5881 -63.9591 59.3756 -61.8621 -178.4093 -64.7773 173.985 57.4378 -178.7301 66.6932 -62.6143 -76.4208 169.0025 39.695 78.2464 -36.3303 -165.6378 95.8038 -152.8216 -14.1285 -99.1727 12.202 150.8951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.21736 0.00149 0.00369 0.00601 0.00705 0.01657 0.01690 0.01796 0.01978 0.02271 0.02622 0.02869 0.03058 0.03194 0.03617 0.03925 0.03986 0.04018 0.04038 0.04314 0.04420 0.04516 0.04902 0.05089 0.05540 0.05543 0.05690 0.05774 0.05891 0.05977 0.06082 0.06660 0.06899 0.07430 0.07717 0.08090 0.08634 0.09565 0.09979 0.10051 0.10488 0.11125 0.11267 0.12977 0.15611 0.17572 0.20036 0.20424 0.21565 0.22312 0.23856 0.26453 0.28336 0.31645 0.32823 0.33701 0.33840 0.33920 0.33980 0.34019 0.34170 0.34335 0.34514 0.34645 0.34796 0.35017 0.35061 0.36552 0.36629 0.36702 0.36890 0.36909 R19 A49 D78 D80 R17 1 0.61361 -0.53357 -0.19010 0.18987 -0.15467 D84 A51 D86 A50 A52 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000021 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 R27 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 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 2.98517 2.07766 2.08109 2.86588 2.94285 2.90944 2.93073 2.08130 2.08106 2.08010 2.08104 2.07997 2.88066 2.08935 2.08147 2.91478 2.71214 2.07317 3.83935 2.81804 2.06178 2.06248 2.76808 2.06196 2.06287 2.07203 2.07481 1.95939 1.94094 1.71583 1.88902 1.97655 1.97943 1.75959 1.92467 1.97584 1.73184 2.05066 1.99459 1.82426 1.95473 1.94045 1.95088 1.92271 1.87191 1.97776 1.98936 1.59747 1.90221 1.99746 1.98719 1.93077 1.97836 1.75345 1.86944 1.99497 1.93869 1.80939 1.94892 1.84464 1.82103 2.02415 1.87656 2.03083 1.96775 1.74271 1.84100 1.62071 1.62614 2.07811 2.09232 2.02967 2.10145 2.10306 2.05001 1.35878 1.99664 1.97505 2.04565 2.06964 1.94757 -2.19101 -0.07573 2.01817 1.97276 -2.19514 -0.10124 -0.10717 2.00812 -2.18117 0.75468 -1.22338 2.82555 0.84749 -1.29594 3.00918 -0.55242 -2.67025 1.53357 1.26550 -0.85232 -2.93169 -2.75839 1.40697 -0.67240 3.00961 -1.08461 0.95823 1.03984 -3.05438 -1.01154 -1.11836 1.07060 3.11344 3.08662 0.98654 -1.08276 -1.35994 2.82316 0.75387 0.83745 -1.26263 2.95126 -1.09265 0.95949 -3.12695 -1.07481 0.95207 3.00421 -0.15501 2.10285 -2.24840 1.91241 -2.11292 -0.18098 -2.25307 0.00479 1.93672 1.44030 -0.81353 -2.81198 -0.51568 -2.76951 1.51522 3.03383 0.91784 -1.11630 1.03630 -1.07970 -3.11383 -1.13058 3.03661 1.00248 -3.11943 1.16402 -1.09283 -1.33380 2.94965 0.69281 1.36566 -0.63408 -2.89093 1.67209 -2.66724 -0.24659 -1.73089 0.21296 2.63362 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.98517 2.07766 2.08109 2.86588 2.94285 2.90944 2.93073 2.08130 2.08106 2.08010 2.08104 2.07997 2.88066 2.08935 2.08147 2.91478 2.71214 2.07317 3.83935 2.81804 2.06178 2.06248 2.76808 2.06196 2.06287 2.07203 2.07481 1.95939 1.94094 1.71583 1.88902 1.97655 1.97943 1.75959 1.92467 1.97584 1.73184 2.05066 1.99459 1.82426 1.95473 1.94045 1.95088 1.92271 1.87191 1.97776 1.98936 1.59747 1.90221 1.99746 1.98719 1.93077 1.97836 1.75345 1.86944 1.99497 1.93869 1.80939 1.94892 1.84464 1.82103 2.02415 1.87656 2.03083 1.96775 1.74271 1.84100 1.62071 1.62614 2.07811 2.09232 2.02967 2.10145 2.10306 2.05001 1.35878 1.99664 1.97505 2.04565 2.06964 1.94757 -2.19101 -0.07573 2.01817 1.97276 -2.19514 -0.10124 -0.10717 2.00812 -2.18117 0.75468 -1.22338 2.82555 0.84749 -1.29594 3.00918 -0.55242 -2.67025 1.53357 1.26550 -0.85232 -2.93169 -2.75839 1.40697 -0.67240 3.00961 -1.08461 0.95823 1.03984 -3.05438 -1.01154 -1.11836 1.07060 3.11344 3.08662 0.98654 -1.08276 -1.35994 2.82316 0.75387 0.83745 -1.26263 2.95126 -1.09265 0.95949 -3.12695 -1.07481 0.95207 3.00421 -0.15501 2.10285 -2.24840 1.91241 -2.11292 -0.18098 -2.25307 0.00479 1.93672 1.44030 -0.81353 -2.81198 -0.51568 -2.76951 1.51522 3.03383 0.91784 -1.11630 1.03630 -1.07970 -3.11383 -1.13058 3.03661 1.00248 -3.11943 1.16402 -1.09283 -1.33380 2.94965 0.69281 1.36566 -0.63408 -2.89093 1.67209 -2.66724 -0.24659 -1.73089 0.21296 2.63362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000001 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.014070e-15 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 20 21 22 20 23 24 25 26 1.5797 1.0995 1.1013 1.5166 1.5573 1.5396 1.5509 1.1014 1.1012 1.1007 1.1012 1.1007 1.5244 1.1056 1.1015 1.5424 1.4352 1.0971 2.0317 1.4912 1.091 1.0914 1.4648 1.0911 1.0916 1.0965 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 15 15 17 16 16 16 20 20 21 20 20 23 18 18 18 19 19 25 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 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 16 13 16 16 8 16 16 15 17 18 17 18 18 20 21 22 21 22 22 23 24 24 19 25 26 25 26 26 112.2647 111.2075 98.3096 108.2329 113.2481 113.4132 100.817 110.2757 113.2075 99.2274 117.4943 114.2816 104.5226 111.9975 111.1798 111.7773 110.163 107.2527 113.3173 113.9819 91.5283 108.9888 114.4459 113.8577 110.6253 113.3514 100.4651 107.111 114.3036 111.0788 103.6705 111.6649 105.6903 104.3375 115.9751 107.519 116.358 112.744 99.8501 105.4814 92.8601 93.1712 119.067 119.8813 116.2913 120.4043 120.4963 117.457 77.8523 114.3993 113.1622 117.2073 118.5819 111.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 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 11 11 11 15 15 15 17 17 17 16 16 16 21 21 21 22 22 22 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 15 17 18 15 17 18 15 17 18 11 17 18 11 17 18 20 21 22 20 21 22 20 21 22 19 25 26 19 25 26 19 25 26 18 25 26 18 25 -125.5357 -4.3389 115.6329 113.0308 -125.7723 -5.8006 -6.1404 115.0565 -124.9717 43.2402 -70.0943 161.8922 48.5577 -74.2521 172.4134 -31.6515 -152.9941 87.867 72.5081 -48.8345 -167.9734 -158.044 80.6134 -38.5255 172.438 -62.1437 54.9024 59.5785 -175.0032 -57.9571 -64.0775 61.3407 178.3869 176.8502 56.5245 -62.0375 -77.9189 161.7553 43.1933 47.9825 -72.3432 169.0948 -62.6041 54.9749 -179.161 -61.582 54.5497 172.1287 -8.8811 120.4845 -128.8239 109.5732 -121.0612 -10.3695 -129.0914 0.2743 110.9659 82.5234 -46.612 -161.1145 -29.5462 -158.6815 86.816 173.8257 52.5881 -63.9591 59.3756 -61.8621 -178.4093 -64.7773 173.985 57.4378 -178.7301 66.6932 -62.6143 -76.4208 169.0025 39.695 78.2464 -36.3303 -165.6378 95.8038 -152.8216 -14.1285 -99.1727 12.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 230 A 220 A 220 362 230 38 38 540.1119581334 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0191860559 0.000000 2.480789 0.000000 1.579683 1.557291 0.000000 1.099450 3.284442 2.240597 0.000000 1.101266 3.185579 2.228633 1.783042 0.000000 2.238605 2.215943 1.101248 2.409979 3.006168 0.000000 2.227890 2.195112 1.100743 2.953517 2.378026 1.772969 0.000000 2.390904 1.539611 2.386524 3.376169 2.785548 3.342546 2.862132 0.000000 3.405811 2.219315 3.401785 4.313548 3.808507 4.270185 3.890260 1.101241 0.000000 2.623663 2.226974 2.666172 3.711495 2.571747 3.750235 2.727913 1.100671 1.792485 0.000000 3.053175 1.550877 2.550347 3.487423 4.026612 2.733150 3.499410 2.354015 2.597183 3.379369 0.000000 4.028053 2.199017 3.517626 4.532886 4.926589 3.760904 4.352402 2.739690 2.526632 3.777084 1.105636 0.000000 3.513198 2.229939 2.813056 3.691229 4.559772 2.542609 3.771986 3.353119 3.688281 4.304927 1.101464 1.775465 0.000000 3.454607 1.101375 2.233818 4.273245 4.021434 2.737181 2.464973 2.269162 2.698794 2.692699 2.241219 2.532899 2.714787 0.000000 1.516558 2.195298 2.342605 2.196590 2.200004 3.079356 3.145769 1.524381 2.219434 2.211894 2.352719 3.069809 3.170869 3.258178 0.000000 2.442709 2.377672 2.824342 2.677344 3.412170 3.139125 3.859033 2.359421 2.684091 3.352122 1.542437 2.237254 2.194171 3.393444 1.435201 0.000000 2.685224 3.183703 3.220056 2.450010 3.702754 3.230718 4.300881 3.355298 3.773356 4.262967 2.250545 3.025551 2.419437 4.195009 2.159046 1.097074 0.000000 4.269219 3.964495 4.777379 4.482165 5.058410 5.143236 5.746292 3.505921 3.159710 4.487906 2.897166 2.781289 3.569088 4.789502 2.905556 2.031698 2.468598 0.000000 5.803136 5.737576 6.528528 5.948392 6.436808 6.942612 7.456984 5.022687 4.500107 5.858787 4.744921 4.491457 5.391691 6.534446 4.423684 3.803597 4.053859 1.857453 0.000000 4.537965 4.950007 5.463664 4.596301 5.144205 5.884672 6.393413 4.210103 3.982832 5.002736 4.099716 4.188414 4.752522 5.894042 3.284392 2.822948 2.959848 1.491243 1.464806 0.000000 4.401282 3.648145 4.727690 4.859849 5.099449 5.246494 5.583380 3.028710 2.391758 3.973508 2.812147 2.424576 3.689425 4.322256 2.924703 2.353592 3.141455 1.091049 2.292029 2.234974 0.000000 4.776751 4.274085 5.085708 4.849579 5.695545 5.236884 6.120296 4.182960 3.890204 5.240604 2.911834 2.716183 3.278026 5.021520 3.581821 2.358881 2.507036 1.091415 2.318563 2.244262 1.853769 0.000000 6.260135 6.022465 6.946486 6.561699 6.787149 7.485231 7.786687 5.131714 4.432884 5.864306 5.198998 4.809557 5.975021 6.727236 4.798648 4.392290 4.843477 2.487856 1.091144 2.225773 2.445735 3.099810 0.000000 6.572431 6.479502 7.249721 6.592733 7.284384 7.535317 8.235795 5.935802 5.437966 6.832920 5.312705 5.023649 5.791010 7.259109 5.266325 4.441662 4.499010 2.520757 1.091622 2.227159 3.107120 2.524058 1.865647 0.000000 4.643027 5.396255 5.666065 4.437567 5.290665 5.930879 6.644192 4.838046 4.802079 5.631356 4.465305 4.726240 4.916896 6.404023 3.654367 3.076743 2.804945 2.185625 2.194670 1.096471 3.146102 2.561233 3.132319 2.528550 0.000000 4.198559 4.868184 5.289026 4.384837 4.593945 5.874797 6.098756 3.851780 3.679482 4.450150 4.351891 4.529026 5.144200 5.828617 2.965138 3.018719 3.321893 2.171934 2.211330 1.097943 2.542639 3.138576 2.553182 3.141859 1.814822 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;4;5;6;7;9;10;12;13;14;17;21;22;23;24;25;26/rA:26nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7953,1.4617,-.2502;1.8951,-.9542,.3043;2.7177,.1847,-.3676;1.6193,1.9395,-1.2246;2.2361,2.2107,.4262;2.9633,-.0519,-1.4147;3.6693,.331,.166;1.1204,-.16,1.3718;.3595,-.7602,1.8948;1.7633,.3319,2.1176;.7098,-1.3698,-.6054;.1551,-2.2162,-.16;1.0225,-1.6822,-1.6143;2.5182,-1.7947,.6485;.5607,.7889,.3182;-.0824,-.0473,-.6549;-.2285,.3883,-1.6511;-2.0106,-.4712,-.1747;-3.7757,-.0831,.254;-2.6981,.8491,-.086;-1.7261,-.9836,.7456;-2.1547,-1.1013,-1.0542;-4.0088,-.3008,1.2974;-4.5088,-.3804,-.4982;-2.7793,1.3826,-1.0405;-2.2932,1.4947,.7044; 3.0266822 0.7638823 0.7151580 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -390.095999233626 -390.095999234 1 0.6730 3.852162297545e+02 -1.980767047156e+03 6.653620460905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221114226 LenY= 3221060885 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. 0.6730 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1194696325. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.71D-14 1.23D-09 XBig12= 1.78D+02 6.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.71D-14 1.23D-09 XBig12= 1.23D+01 6.32D-01. 78 vectors produced by pass 2 Test12= 1.71D-14 1.23D-09 XBig12= 4.35D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 1.71D-14 1.23D-09 XBig12= 6.72D-03 1.06D-02. 78 vectors produced by pass 4 Test12= 1.71D-14 1.23D-09 XBig12= 5.81D-05 6.29D-04. 78 vectors produced by pass 5 Test12= 1.71D-14 1.23D-09 XBig12= 5.91D-07 6.71D-05. 78 vectors produced by pass 6 Test12= 1.71D-14 1.23D-09 XBig12= 5.21D-09 5.68D-06. 37 vectors produced by pass 7 Test12= 1.71D-14 1.23D-09 XBig12= 3.87D-11 5.04D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.23D-09 XBig12= 2.84D-13 4.07D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.23D-09 XBig12= 2.05D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 589 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.593 8.768 95.877 -0.366 1.052 92.675 163.100 9.253 109.451 -1.858 2.088 109.512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H H H H C H H C H H H C C H C C C H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 1 1 1 1 1 1 0.02445 -0.03710 -0.04542 -0.00035 -0.00078 0.00032 -0.00102 0.00218 -0.00174 -0.00110 -0.06238 0.00715 0.00194 0.00005 -0.32496 0.21338 -0.00513 0.06750 0.13938 0.00469 0.00910 0.00771 -0.00588 -0.00560 0.00078 0.00103 13.74138 -20.85429 -25.53082 -0.78769 -1.73421 0.70587 -2.28104 1.22606 -3.89191 -2.44971 -35.06292 15.98885 4.32564 0.11269 -182.65779 119.93850 -11.45664 37.94233 78.34435 2.63563 20.34527 17.23681 -13.13610 -12.51043 1.73953 2.31008 4.90326 -7.44133 -9.11003 -0.28107 -0.61881 0.25187 -0.81393 0.43749 -1.38873 -0.87412 -12.51132 5.70522 1.54350 0.04021 -65.17684 42.79704 -4.08801 13.53877 27.95521 0.94046 7.25970 6.15052 -4.68729 -4.46403 0.62071 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.0959992 0.673012 0. 0.110313 1.188E-9 8.128E-7 0.2332415 0.2428204 -0.1850417,-0.6057075,0.7907492,-1.1717573,0.350101,-0.8291874 C01 [X(C10H16)] -0.2822809 -0.0637996 -0.117758 0.3572057 -0.10072 -0.0405146 0.1255202 -0.0319047 -0.0857313 -0.0359084 0.0720078 0.133544 0.0479798 -0.0094085 -0.0371461 0.0498568 0.2214278 -0.0423143 -0.0496303 -0.0195033 0.0013496 -0.0358343 0.0281182 0.066576 0.0209253 0.0333984 -0.0112196 0.0835318 -0.0220555 0.0644838 0.0405804 0.0095073 -0.0310697 -0.0326476 -0.0221475 0.0806801 0.0540881 0.0852989 -0.0870219 -0.2087172 0.0150356 -0.0023099 0.0241589 0.0041785 -0.0119653 -0.0609432 -0.0293648 0.0246383 0.0293125 -0.044754 -0.0759561 0.0070254 0.0015195 -0.0172316 -0.0021537 -0.0762078 -0.140766 -0.0808988 0.1054047 0.0124911 0.1299503 -0.1124842 -0.0343304 -0.0170235 0.0180128 0.0411155 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