Gaussian 16 GINC-N6066 ZW519 ABO_E-TS ES64L-G16RevA.03 5-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 45 45 258 (5D, 7F) def2SVP 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] C1[X(C12H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;26;27;4;5;6;7;9;10;12;13;14;17;20;21;23;24;25;28;29;30/rA:30nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3687,.0932,.0141;-2.2821,-1.4541,.0867;-.7782,-1.3293,-.5536;.2444,.7181,-.6011;.1182,.0399,.9654;-.8869,-1.3916,-1.6163;-.0459,-2.0476,-.249;-2.1871,-.5478,1.2991;-3.0917,-.3167,1.8217;-1.4865,-.7934,2.0697;-3.3525,-.4856,-.6831;-4.2208,-.4839,-.0579;-3.6556,-.7354,-1.6784;-2.609,-2.4691,.1754;-1.7458,.3521,.2248;-2.5953,.8886,-.6071;-2.0555,1.1426,-1.4953;-5.9369,3.7098,-1.0413;-5.2025,4.3275,.1092;-7.0067,3.6887,-1.0399;-5.6322,4.2188,-1.9318;-5.0817,3.2417,1.1389;-5.9443,2.686,1.4425;-4.5985,3.5152,2.0535;-5.3283,5.3863,.1978;-3.8869,2.7339,-.0946;-5.1956,2.2851,-.9015;-5.7374,1.6207,-.2613;-5.0551,1.7981,-1.8439;-2.8523,3.001,-.0386; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9750344.1.msa_smp.q/Gau-18780.inp" -scrdir="/work/9750344.1.msa_smp.q/" nproc=12 mem=24GB chk=ABO_E-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_E-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 27 28 29 30 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 1 1 12 1 1 1 12 12 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 1 1 0 1 1 1 0 0 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 -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 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 18 19 19 22 22 22 26 26 27 27 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 26 30 19 20 21 27 22 25 23 24 26 27 30 28 29 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 2.2025 1.4983 1.07 1.07 1.6121 1.5012 1.07 1.07 1.07 1.7908 1.6017 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|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 11 15 15 15 17 17 19 19 19 20 20 21 18 18 22 19 19 19 23 23 24 16 16 22 22 27 18 18 18 26 26 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 22 22 22 22 22 22 26 26 26 26 26 27 27 27 27 27 27 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 26 30 17 26 30 26 30 20 21 27 21 27 27 22 25 25 23 24 26 24 26 26 22 27 27 30 30 26 28 29 28 29 29 117.7853 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 142.6814 107.3679 123.4485 107.8071 106.0572 92.6031 119.819 107.6623 94.1461 107.1702 116.2456 111.1965 105.5432 114.4465 131.9482 120.357 115.9587 77.6619 104.7281 125.8763 111.0977 138.7963 96.9623 83.183 122.5758 152.4177 99.8916 111.5829 112.7209 106.6338 117.6422 108.1089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 20 20 21 21 27 27 19 19 19 20 20 20 21 21 21 18 18 18 25 25 25 19 19 19 23 23 23 24 24 24 16 16 16 22 22 22 30 30 30 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 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 16 16 16 16 16 26 26 26 26 26 26 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 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 26 30 15 17 26 30 15 17 26 30 11 17 26 30 11 17 26 30 22 27 22 27 22 27 22 25 22 25 22 25 26 28 29 26 28 29 26 28 29 23 24 26 23 24 26 16 27 30 16 27 30 16 27 30 18 28 29 18 28 29 18 28 29 -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 -129.5433 100.0068 -151.2905 -27.3325 -18.9914 -138.1851 -29.4824 94.4756 102.8167 113.1572 -2.0337 -125.6719 -100.6863 -41.6095 -156.8004 79.5614 104.5471 51.1123 -36.4774 -56.5687 -144.1585 179.2081 91.6183 85.3338 -67.3643 -152.0103 55.2916 -38.211 169.0909 -21.3056 91.1188 -147.009 -147.5772 -35.1529 86.7193 89.4505 -158.1252 -36.253 -50.6793 -178.4732 73.8691 95.1666 -32.6274 -140.2851 -168.8395 -76.0431 93.3546 -50.1369 42.6595 -147.9428 77.8401 170.6365 -19.9659 -160.7218 83.0593 -38.4516 60.7951 -55.4238 -176.9347 -99.6411 144.14 22.6291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 270 A 258 A 426 270 698.9497258507 30 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 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11449 0.00213 0.00258 0.00421 0.00644 0.00660 0.01144 0.01248 0.01507 0.01683 0.01978 0.02186 0.02260 0.02431 0.02772 0.03033 0.03390 0.03504 0.03633 0.03880 0.03960 0.04166 0.04221 0.04264 0.04453 0.04486 0.04648 0.04870 0.05126 0.05246 0.05390 0.05446 0.05764 0.05873 0.05928 0.06225 0.06314 0.06453 0.06636 0.06817 0.07256 0.07421 0.07663 0.08419 0.08600 0.09180 0.09481 0.09974 0.10486 0.10885 0.12810 0.16326 0.17813 0.19702 0.20162 0.21329 0.22254 0.23691 0.23775 0.25544 0.26483 0.27560 0.28164 0.29715 0.31753 0.32793 0.33094 0.33216 0.33312 0.33675 0.33748 0.33877 0.33943 0.34004 0.34186 0.34282 0.34465 0.34505 0.34621 0.34682 0.34828 0.35072 0.35844 0.36730 R19 A54 R20 D104 D108 1 -0.53181 0.27501 -0.20569 -0.19379 -0.17979 D79 D92 D100 D90 D113 1 2 0.00000109 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.98644 2.07758 2.08104 2.86800 2.94587 2.90716 2.93339 2.08139 2.08103 2.07995 2.07762 2.08011 2.88233 2.08818 2.08145 2.90646 2.69837 2.07254 4.06761 4.52091 2.85650 2.08875 2.07519 2.91063 2.77947 2.06214 2.08227 2.06760 2.82236 2.90260 2.05639 2.08353 2.07514 1.95838 1.94263 1.70945 1.89048 1.97851 1.98116 1.75863 1.92840 1.97536 1.72821 2.05156 1.99486 1.82708 1.95327 1.94011 1.95098 1.92090 1.87253 1.97831 1.98958 1.59505 1.90545 1.99593 1.98616 1.92641 1.98070 1.74662 1.86786 2.00780 1.93648 1.80841 1.94536 1.84962 1.82721 2.03177 1.89939 2.36973 2.04525 2.00242 1.72998 1.65776 1.45098 1.99948 1.96102 1.64095 1.88079 2.01266 1.96379 1.97388 2.17255 2.13261 2.06542 2.01476 1.32640 1.95640 2.02898 1.99550 1.90733 1.74833 1.94016 2.08830 2.12397 1.68694 2.01280 1.96249 1.97089 1.94518 1.88210 -2.20011 -0.08373 2.00975 1.96127 -2.20553 -0.11206 -0.11791 1.99847 -2.19125 0.76599 -1.21576 2.83284 0.85109 -1.28367 3.01777 -0.54578 -2.66367 1.54050 1.26880 -0.84909 -2.92811 -2.75192 1.41337 -0.66564 3.00552 -1.08357 0.95692 1.03309 -3.05601 -1.01551 -1.12328 1.07082 3.11131 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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 2.98644 2.07758 2.08104 2.86800 2.94587 2.90716 2.93339 2.08139 2.08103 2.07995 2.07762 2.08011 2.88233 2.08818 2.08145 2.90646 2.69837 2.07254 4.06761 4.52091 2.85650 2.08875 2.07519 2.91063 2.77947 2.06214 2.08227 2.06760 2.82236 2.90260 2.05639 2.08353 2.07514 1.95838 1.94263 1.70945 1.89048 1.97851 1.98116 1.75863 1.92840 1.97536 1.72821 2.05156 1.99486 1.82708 1.95327 1.94011 1.95098 1.92090 1.87253 1.97831 1.98958 1.59505 1.90545 1.99593 1.98616 1.92641 1.98070 1.74662 1.86786 2.00780 1.93648 1.80841 1.94536 1.84962 1.82721 2.03177 1.89939 2.36973 2.04525 2.00242 1.72998 1.65776 1.45098 1.99948 1.96102 1.64095 1.88079 2.01266 1.96379 1.97388 2.17255 2.13261 2.06542 2.01476 1.32640 1.95640 2.02898 1.99550 1.90733 1.74834 1.94016 2.08830 2.12397 1.68694 2.01280 1.96249 1.97089 1.94517 1.88210 -2.20011 -0.08373 2.00975 1.96127 -2.20553 -0.11206 -0.11791 1.99847 -2.19124 0.76599 -1.21576 2.83284 0.85109 -1.28367 3.01777 -0.54578 -2.66367 1.54050 1.26880 -0.84909 -2.92811 -2.75192 1.41337 -0.66564 3.00552 -1.08357 0.95692 1.03309 -3.05601 -1.01551 -1.12328 1.07082 3.11131 3.09904 1.00252 -1.06119 -1.34914 2.83752 0.77382 0.84703 -1.24948 2.97000 -1.10197 0.94782 -3.13524 -1.08545 0.94149 2.99129 -0.18104 2.10733 -2.32980 -2.28044 1.88278 -2.11204 -0.26599 -0.21663 -2.27710 0.01126 1.85732 1.90668 1.46413 -0.81637 -2.73839 -2.33350 -0.49173 -2.77223 1.58894 1.99383 0.95148 -1.08760 -1.08837 -3.12745 3.04758 1.00850 1.25661 -1.98118 -2.87263 0.17276 -0.84176 2.20363 0.03561 2.11741 -1.99807 -2.05212 0.02968 2.19739 2.06416 -2.13722 0.03048 -0.81578 3.07866 1.14853 2.41951 0.03077 -1.89936 -2.98208 -1.06854 1.55472 -0.97506 0.93847 -2.72145 1.34801 -3.02164 -0.39838 2.74748 0.63344 -1.48828 0.73307 -1.38098 2.78049 -1.87795 2.29119 0.16947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.181872e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 18 19 19 22 22 22 26 26 27 27 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 26 30 19 20 21 27 22 25 23 24 26 27 30 28 29 1.5804 1.0994 1.1012 1.5177 1.5589 1.5384 1.5523 1.1014 1.1012 1.1007 1.0994 1.1007 1.5253 1.105 1.1015 1.538 1.4279 1.0967 2.1525 2.3924 1.5116 1.1053 1.0981 1.5402 1.4708 1.0912 1.1019 1.0941 1.4935 1.536 1.0882 1.1026 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 11 15 15 15 17 17 19 19 19 20 20 21 18 18 22 19 19 19 23 23 24 16 16 22 22 27 18 18 18 26 26 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 22 22 22 22 22 22 26 26 26 26 26 27 27 27 27 27 27 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 26 30 17 26 30 26 30 20 21 27 21 27 27 22 25 25 23 24 26 24 26 26 22 27 27 30 30 26 28 29 28 29 29 112.2069 111.3044 97.944 108.3168 113.3603 113.5121 100.762 110.489 113.1798 99.0191 117.5456 114.297 104.6841 111.9142 111.1604 111.783 110.0596 107.2883 113.3487 113.9946 91.3895 109.174 114.3582 113.7983 110.3753 113.4857 100.074 107.0206 115.0387 110.9524 103.6141 111.4607 105.9752 104.6914 116.412 108.8269 135.7755 117.1842 114.7302 99.1207 94.9825 83.135 114.562 112.3583 94.0194 107.7614 115.3168 112.5171 113.0951 124.4777 122.1895 118.3401 115.4371 75.997 112.0936 116.252 114.3338 109.282 100.1722 111.1628 119.6507 121.6946 96.6546 115.3248 112.4422 112.9238 111.4503 107.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 20 20 21 21 27 27 19 19 19 20 20 20 21 21 21 18 18 18 25 25 25 19 19 19 23 23 23 24 24 24 16 16 16 22 22 22 30 30 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 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 16 16 16 16 16 26 26 26 26 26 26 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 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 26 30 15 17 26 30 15 17 26 30 11 17 26 30 11 17 26 30 22 27 22 27 22 27 22 25 22 25 22 25 26 28 29 26 28 29 26 28 29 23 24 26 23 24 26 16 27 30 16 27 30 16 27 30 18 28 29 18 28 29 18 28 -126.0569 -4.7972 115.15 112.3727 -126.3676 -6.4204 -6.756 114.5037 -125.5491 43.8879 -69.6578 162.3097 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0218132279 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 0 0 0 0 144.1284 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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= 269 269 269 269 269 MxSgAt= 30 MxSgA2= 30. 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 -0.0000 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9046 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858766. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.69D+02 8.83D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.69D+01 9.40D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 8.60D-01 9.98D-02. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 9.38D-03 6.47D-03. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 7.02D-05 6.40D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 3.47D-07 4.51D-05. 86 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.83D-09 2.73D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 8.48D-12 1.68D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 4.84D-14 3.25D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.89D-16 5.54D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.08D-09 XBig12= 2.18D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.243 -0.430 110.924 -3.125 -0.729 107.300 219.747 -1.514 127.898 -2.792 -0.167 128.860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C H H H H C H H C H H H C C H C C H H C H H H C C H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 1 13 13 1 1 1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00006 0.00011 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 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0.0 6 H 1 0.9744 -0.2242 0.0152 0.2246 0.9697 -0.096 0.0068 0.097 0.9953 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 H 1 -0.2724 0.5366 0.7986 -0.3649 0.7104 -0.6018 0.8903 0.4553 -0.0023 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 C 13 0.4809 0.0098 0.8767 -0.2914 0.9449 0.1493 0.827 0.3273 -0.4572 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 H 1 -0.4586 -0.5155 0.7238 -0.46 0.8346 0.3029 0.7603 0.1941 0.6199 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.5427 0.7868 0.294 -0.0808 -0.2995 0.9507 0.8361 -0.5397 -0.0989 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 C 13 0.5434 0.8311 -0.1184 0.7789 -0.4465 0.4404 -0.3131 0.3315 0.89 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 12 H 1 0.6106 0.7902 -0.0518 0.3088 -0.1774 0.9344 0.7292 -0.5866 -0.3523 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 H 1 -0.3357 0.5496 0.765 0.7299 -0.3617 0.5801 0.5955 0.7531 -0.2797 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 H 1 -0.4018 0.9133 0.0674 -0.0226 -0.0835 0.9963 0.9155 0.3987 0.0541 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 15 C 13 -0.3936 -0.474 0.7876 0.1946 0.7944 0.5754 0.8984 -0.3797 0.2205 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 C 13 0.5652 0.7935 -0.2257 0.6437 -0.5953 -0.4808 0.5158 -0.1265 0.8473 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 0.9824 -0.0139 -0.1862 0.1853 -0.0502 0.9814 0.023 0.9986 0.0468 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 18 C 13 -0.4449 -0.3573 0.8212 -0.4109 0.8962 0.1673 0.7957 0.263 0.5456 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 -0.4115 0.0078 0.9114 -0.6675 0.6783 -0.3072 0.6206 0.7348 0.2739 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 0.8948 -0.4196 -0.1528 0.3966 0.5896 0.7037 -0.2052 -0.6902 0.6939 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 21 H 1 0.0936 0.5499 0.83 0.2268 0.7999 -0.5556 0.9694 -0.2403 0.0499 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 C 13 0.2814 0.8717 -0.4011 0.9541 -0.2989 0.0197 0.1027 0.3882 0.9158 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 0.5118 0.2876 0.8095 0.8466 -0.329 -0.4184 0.146 0.8995 -0.4119 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 0.2092 0.7094 -0.6731 0.5511 0.483 0.6804 0.8078 -0.5133 -0.2899 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 H 1 -0.5215 -0.3462 0.7799 0.8281 0.0152 0.5604 -0.2059 0.938 0.2788 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 C 13 0.7201 -0.2082 -0.6619 0.534 -0.4429 0.7202 0.4431 0.8721 0.2078 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 27 C 13 0.6005 0.7252 -0.3368 0.7984 -0.5675 0.2015 0.045 0.3899 0.9198 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 28 H 1 -0.3199 0.2961 0.9 0.9314 0.2724 0.2415 -0.1737 0.9155 -0.3629 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 29 H 1 -1.46755411e+00 5.13036317e-02 1.34999314e-01 2.22243002e+02 -4.30345121e-01 1.10924406e+02 -3.12545109e+00 -7.29453649e-01 1.07299633e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 1 1 6 1 1 1 6 6 1 1 1 0.027134469 -0.021223161 -0.014388865 -0.010687284 -0.011494504 -0.027506009 -0.024577081 0.015295620 0.025026806 0.002303243 0.011162645 -0.020843606 0.017157461 -0.009710409 0.014438474 0.002819904 0.006894651 -0.021509809 0.004848266 -0.022094807 0.010471604 -0.009508702 -0.019148221 -0.007231860 -0.022240426 0.005543596 -0.001195696 0.020771644 -0.005848512 0.006570096 0.013844502 -0.008350474 0.011416279 -0.022718892 -0.002010010 0.007924988 0.000165643 -0.008310756 -0.020042192 -0.005212277 -0.024122016 0.005369282 0.046497227 0.095523079 0.085193868 -0.029569923 -0.038294529 -0.034033970 -0.003059552 0.015823865 -0.022389249 0.045480032 -0.042135549 0.009882211 0.005822914 -0.071326598 0.006915234 -0.026846408 -0.001708429 0.007030936 0.006093969 0.002093908 -0.023734177 0.078109004 0.049175186 -0.019284430 -0.014306746 -0.026492897 -0.008733851 0.012516449 0.012774882 0.017193092 0.014356743 0.018439950 0.015612432 -0.152518179 0.056195667 0.048620279 0.025717634 0.041080344 -0.032073855 -0.010481656 -0.015880009 0.005863753 0.005755875 -0.008592190 -0.021587506 0.002332144 0.006739677 -0.002974258 0.152518179 0.031190036 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) -0.0000 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9046 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858766. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.99D+02 9.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.95D+01 9.48D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.29D-01 9.87D-02. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.04D-02 1.01D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 8.04D-05 5.44D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 3.95D-07 4.09D-05. 86 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 2.16D-09 3.30D-06. 13 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 9.44D-12 1.67D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 4.13D-14 1.28D-08. 1 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 1.89D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 644 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0230 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858759. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 3.10D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.78D+01 8.98D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 9.85D-01 1.76D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.29D-02 1.55D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.58D-04 1.33D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.74D-06 1.04D-04. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.51D-08 1.05D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-10 6.57D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 8.61D-13 6.45D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 7.50D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 677 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9039 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858759. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.92D+02 9.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 3.30D+01 7.89D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.60D-01 9.32D-02. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 7.98D-03 1.03D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 6.02D-05 6.08D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 3.01D-07 3.57D-05. 86 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.48D-09 3.00D-06. 12 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 6.09D-12 1.53D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 2.68D-14 1.62D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 3.88D-16 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 643 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4443 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858745. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.54D+02 1.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 2.36D+01 7.81D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.77D-01 1.35D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.23D-02 1.32D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.44D-04 1.41D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.56D-06 9.73D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.47D-08 8.29D-06. 50 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 1.05D-10 5.65D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.93D-13 6.09D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 5.67D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 687 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5248 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9011 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858731. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.25D+02 8.41D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.99D+01 7.45D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.99D-01 1.23D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.08D-02 1.30D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-04 1.19D-03. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.16D-06 8.56D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.04D-08 7.73D-06. 48 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.26D-11 7.75D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 5.03D-13 5.04D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 3.87D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5669 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.99D+02 6.78D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.68D+01 6.50D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.23D-01 1.33D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 9.64D-03 9.90D-03. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 9.67D-05 8.56D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.00D-06 9.73D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 9.17D-09 6.36D-06. 49 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 6.54D-11 7.06D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 4.86D-13 3.83D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 3.74D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 685 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6263 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.94D+02 6.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.66D+01 6.56D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 6.45D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 9.91D-03 1.11D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 9.70D-05 8.55D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 9.47D-07 8.39D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 8.51D-09 6.04D-06. 46 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 6.28D-11 5.42D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 4.99D-13 5.23D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 3.97D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.76D-15 Solved reduced A of dimension 683 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6540 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9018 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858738. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 2.05D+02 6.78D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.88D+01 7.51D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.47D-01 1.38D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.18D-02 1.61D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.20D-04 9.21D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-06 7.82D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.03D-08 7.63D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.67D-11 6.19D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.13D-13 6.30D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.73D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 683 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6754 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.13D-02 1.56D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.15D-04 9.70D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 7.97D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.03D-08 7.59D-06. 48 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.84D-11 5.65D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.16D-13 5.66D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.75D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 685 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6770 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.25D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.56D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.71D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.10D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.80D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.73D-11 6.09D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.00D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.25D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.18D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.56D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.69D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.13D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.86D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.75D-11 6.05D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.13D-13 6.02D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6765 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.25D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.18D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.69D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.86D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 6.05D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.13D-13 6.01D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6762 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.25D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.71D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.87D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 6.03D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.72D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.90D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 5.98D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.72D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.90D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 5.98D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.94D-15 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.72D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.90D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 5.98D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.72D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.89D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.75D-11 5.98D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.72D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.89D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 5.98D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -467.320466535208 -467.364610624230 -0.044144089022 -467.414441428842 -0.049830804612 -467.423046784701 -0.008605355859 -467.424438188257 -0.001391403556 -467.425470179953 -0.001031991697 -467.425714801002 -0.000244621049 -467.425798912389 -0.000084111386 -467.425833965041 -0.000035052652 -467.425851450228 -0.000017485188 -467.425856007982 -0.000004557754 -467.425857055867 -0.000001047885 -467.425857195086 -0.000000139219 -467.425857227093 -0.000000032007 -467.425857238104 -0.000000011012 -467.425857242001 -0.000000003896 -467.425857242683 -0.000000000683 -467.425857242789 -0.000000000106 -467.425857242801 -0.000000000012 -467.425857242805 -0.000000000004 -467.425857243 20 0.6764 4.616496092865e+02 -2.518106350601e+03 8.696590702200e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073266 LenY= 3220999925 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. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.72D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.89D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 5.98D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.304 -2.367 111.843 7.291 0.112 106.188 185.250 -4.827 132.190 8.399 -0.156 127.362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C H H H H C H H C H H H C C H C C H H C H H H C C H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 1 1 13 1 1 1 13 13 1 1 1 0.02792 -0.03522 -0.04595 -0.00036 -0.00050 0.00033 -0.00105 0.00276 -0.00177 -0.00098 -0.05865 0.00906 0.00216 -0.00003 -0.32251 0.20483 -0.00495 -0.03102 0.09503 0.00715 0.00126 -0.00372 0.00396 -0.00026 -0.00626 0.03488 0.05089 -0.00093 -0.00072 0.01028 15.69527 -19.79667 -25.82756 -0.79608 -1.11212 0.74073 -2.35762 1.55013 -3.95588 -2.18452 -32.96878 20.25274 4.83106 -0.06361 -181.28103 115.13299 -11.05727 -17.43850 53.41823 15.98422 2.81717 -2.09053 8.84413 -0.58687 -13.98366 19.60320 28.60244 -2.08306 -1.61725 22.96837 5.60046 -7.06395 -9.21592 -0.28406 -0.39683 0.26431 -0.84126 0.55312 -1.41156 -0.77949 -11.76408 7.22668 1.72384 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7.909293 18.211819 0.109791e+07 6.040565 13.908914 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4842 0.5299 0.1800 0.7400 -74.3769 -74.7341 -75.8199 0.1185 -2.1639 -0.8369 0.6000 0.2429 -0.8429 0.1185 -2.1639 -0.8369 -0.9106 0.8181 1.8848 0.5649 0.5108 -5.9639 3.6615 2.7411 -1.8671 2.6837 -2570.8719 -440.7634 -378.2513 27.4844 -31.7656 -6.0064 -0.6655 -4.8264 -5.5876 -502.8830 -494.0705 -138.2693 5.0355 -7.9034 -1.0649 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(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 -467.4258572 0.676384 0. 0.152317 3.177E-9 1.486E-6 0.2691961 0.2799851 C01 [X(C12H18)] -0.2102653 0.0416174 -0.1970217 0.4105221 -0.1934054 0.0515565 0.0810496 -0.0162658 -0.025844 0.0062279 0.0461855 0.1322841 0.1152957 0.0272579 -0.0347665 0.091004 0.200218 -0.0547554 -0.0484881 -0.0702711 -0.001994 -0.0636549 0.0510838 0.016704 0.0662546 0.0159406 0.0034169 0.0358578 -0.0068768 0.0989888 0.0053419 -0.0197006 0.0214211 -0.0445184 0.0218779 0.0493795 0.1181375 0.0482037 -0.0886311 -0.1651733 0.0435833 -0.0697004 0.0601236 -0.0109081 0.013417 -0.1327503 0.0102315 -0.0138627 0.0347854 -0.0341846 -0.0246223 0.0112182 -0.0112041 -0.0288642 0.0269 -0.1127987 -0.1241422 -0.0112741 0.0677996 -0.0284798 0.1150918 -0.1413491 0.0397979 -0.051402 0.0854614 0.0155534 0.0224169 -0.0387438 0.099497 0.0362896 -0.1093388 0.0888294 0.2667355 -0.1661441 0.072419 -0.0583764 0.0412397 0.0983934 0.0420031 0.0318415 -0.0631384 0.0460221 -0.0342199 -0.0042803 -0.0357029 0.0549565 -0.1289101 0.0531045 0.0159064 0.054506 -0.0881359 0.0473621 -0.0506181 0.1688714 0.0029082 0.0522344 -0.0443407 0.0152102 0.0128376 -0.0087362 0.0346543 0.0487464 -0.0980754 -0.0470761 0.0330185 0.0685672 0.0284347 -0.0025224 0.0746959 0.0123996 0.0211499 0.045045 -0.007385 -0.0208957 -0.0049717 -0.032449 -0.062994 -0.0635652 -0.0559106 -0.1074261 -0.0164752 -0.0998517 0.0389704 -0.023968 -0.1956377 0.0685795 0.0479501 0.0541178 0.0384021 -0.1797175 0.0827414 0.0030103 -0.7337634 0.248704 -0.2312417 -0.09719 -0.0337183 -0.0007769 -0.1818643 0.0369519 -0.1905238 0.0435614 0.1157225 0.1636338 -0.3123202 0.1995171 -0.0104316 0.032504 -0.0525627 0.069954 -0.0085868 -0.0199145 -0.0227047 0.0450135 0.0603882 -0.108325 0.3008764 -0.0122112 -0.0132901 0.0886544 0.0618793 -0.0414758 0.1285113 -0.1359204 0.0677383 -0.2274083 0.0933056 0.1070423 0.4409031 -0.3983648 0.0180901 0.0952442 -0.0129017 -0.006922 -0.2040712 0.0046527 -0.0200947 -0.1719973 0.0337601 -0.0205421 -0.0355912 0.0710173 0.0286175 0.027036 0.0260099 -0.0204222 0.0803393 -0.0762372 0.08026 -0.0684764 0.103731 -0.0013522 0.1999905 -0.0898942 -0.0866377 -0.1038086 0.2063247 -0.00667 -0.2383592 0.1533641 -0.0230374 0.0076917 -0.0921352 0.017091 -0.1056516 -0.058521 0.0718277 0.0505879 -0.0573028 0.0245872 0.0388231 -0.0184705 -0.0868269 -0.0171228 0.0703904 0.0157278 -0.0449702 0.006509 -0.0344699 -0.0057246 0.0717605 -0.0644553 0.0016235 -0.0339386 -0.0448013 -0.0259907 -0.0695684 0.0363978 -0.2738744 0.1726133 0.0929092 0.2441085 -0.2391702 -0.087589 0.2641241 -0.2381562 -0.0517842 0.0342821 0.0325859 0.0496134 -0.0961503 0.2461219 0.0451369 -0.0013454 0.0389289 0.120445 0.0281779 -0.0460289 -0.0097658 -0.0727707 -0.0886447 -0.1063505 -0.0215089 -0.0046405 0.013003 0.021835 -0.0183625 0.0600652 -0.0093329 0.0251092 0.0645541 0.0300214 0.044936 -0.0829774 0.0278977 -0.0394377 -0.0120898 -0.0869131 0.094502 0.0094992 0.0028008 -0.018578 -0.0073014 160.4463853|-51.1191639|154.5370683|4.3495378|-1.541656|111.3521125 -0.000000700 -0.000001623 -0.000002280 -0.000001041 -0.000000593 -0.000001331 -0.000001598 -0.000001124 -0.000002309 -0.000001128 -0.000001453 -0.000002363 -0.000000319 -0.000002403 -0.000002857 -0.000002465 -0.000000641 -0.000002376 -0.000001731 -0.000001647 -0.000002979 0.000000279 -0.000001222 -0.000001159 0.000000864 -0.000000920 -0.000000427 0.000000543 -0.000001949 -0.000001770 -0.000001073 0.000000319 -0.000000404 -0.000000684 0.000000688 0.000000314 -0.000001963 0.000000798 -0.000000456 -0.000001338 -0.000000424 -0.000001368 0.000000130 -0.000001174 -0.000001185 -0.000000375 -0.000000190 -0.000000464 -0.000000839 0.000000026 -0.000000550 0.000000913 0.000001866 0.000002660 0.000001925 0.000000909 0.000002309 0.000000686 0.000002365 0.000003064 0.000001070 0.000002223 0.000003167 0.000001604 0.000000303 0.000001448 0.000001122 0.000000638 0.000001475 0.000002277 -0.000000387 0.000001112 0.000002757 0.000000658 0.000002591 0.000000856 0.000000404 0.000001008 0.000000018 0.000001425 0.000001584 -0.000000746 0.000001694 0.000001336 -0.000000269 0.000001540 0.000001507 0.000001227 -0.000000106 0.000000702 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;26;27;4;5;6;7;9;10;12;13;14;17;20;21;23;24;25;28;29;30/rA:30nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4691,-.029,-.1712;-2.6235,-1.1418,.3738;-1.2405,-1.4026,-.2967;-.1003,.3307,-1.1424;.388,-.1127,.5151;-1.3483,-1.719,-1.346;-.709,-2.2067,.2345;-2.2344,-.1039,1.4406;-3.0996,.333,1.9595;-1.5158,-.4765,2.1865;-3.5053,-.241,-.532;-4.5006,-.0932,-.0754;-3.6708,-.6581,-1.5379;-3.1196,-2.0634,.7169;-1.6107,.8026,.3844;-2.6253,1.0188,-.5968;-2.2981,1.3344,-1.5949;-5.9578,3.4759,-.8405;-5.2052,3.7725,.4365;-6.9102,2.9336,-.6971;-6.1732,4.3841,-1.419;-4.5966,2.5766,1.0386;-5.2117,1.6671,1.1315;-3.9906,2.7566,1.9316;-5.0383,4.7739,.8367;-3.8602,2.7473,-.2496;-4.8126,2.6459,-1.4504;-5.0698,1.6051,-1.7079;-4.3832,3.1173,-2.3444;-2.9653,3.3656,-.2802; Gaussian 16 GINC-N6066 ZW519 ABO_E-TS ES64L-G16RevA.03 84 C1[X(C12H18)] 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;26;27;4;5;6;7;9;10;12;13;14;17;20;21;23;24;25;28;29;30/rA:30nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4691,-.029,-.1712;-2.6235,-1.1418,.3738;-1.2405,-1.4026,-.2967;-.1003,.3307,-1.1424;.388,-.1127,.5151;-1.3483,-1.719,-1.346;-.709,-2.2067,.2345;-2.2344,-.1039,1.4406;-3.0996,.333,1.9595;-1.5158,-.4765,2.1865;-3.5053,-.241,-.532;-4.5006,-.0932,-.0754;-3.6707,-.6581,-1.5379;-3.1196,-2.0634,.7169;-1.6107,.8026,.3844;-2.6253,1.0188,-.5968;-2.2981,1.3344,-1.5949;-5.9578,3.4759,-.8405;-5.2052,3.7725,.4365;-6.9102,2.9336,-.6971;-6.1732,4.3841,-1.419;-4.5966,2.5766,1.0386;-5.2117,1.6671,1.1315;-3.9906,2.7566,1.9316;-5.0383,4.7739,.8367;-3.8602,2.7473,-.2496;-4.8126,2.6459,-1.4504;-5.0698,1.6051,-1.7079;-4.3832,3.1173,-2.3444;-2.9653,3.3656,-.2802; ABO_E-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 27 28 29 30 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 1 1 12 1 1 1 12 12 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 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 1 1 0 1 1 1 0 0 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "ABO_E-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 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 18 19 19 22 22 22 26 26 27 27 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 26 30 19 20 21 27 22 25 23 24 26 27 30 28 29 1.5804 1.0994 1.1012 1.5177 1.5589 1.5384 1.5523 1.1014 1.1012 1.1007 1.0994 1.1007 1.5253 1.105 1.1015 1.538 1.4279 1.0967 2.1525 2.3924 1.5116 1.1053 1.0981 1.5402 1.4708 1.0912 1.1019 1.0941 1.4935 1.536 1.0882 1.1026 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 11 15 15 15 17 17 19 19 19 20 20 21 18 18 22 19 19 19 23 23 24 16 16 22 22 27 18 18 18 26 26 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 22 22 22 22 22 22 26 26 26 26 26 27 27 27 27 27 27 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 26 30 17 26 30 26 30 20 21 27 21 27 27 22 25 25 23 24 26 24 26 26 22 27 27 30 30 26 28 29 28 29 29 112.2069 111.3044 97.944 108.3168 113.3603 113.5121 100.762 110.489 113.1798 99.0191 117.5456 114.297 104.6841 111.9142 111.1604 111.783 110.0596 107.2883 113.3487 113.9946 91.3895 109.174 114.3582 113.7983 110.3753 113.4857 100.074 107.0206 115.0387 110.9524 103.6141 111.4607 105.9752 104.6914 116.412 108.8269 135.7755 117.1842 114.7302 99.1207 94.9825 83.135 114.562 112.3583 94.0194 107.7614 115.3168 112.5171 113.0951 124.4777 122.1895 118.3401 115.4371 75.997 112.0936 116.252 114.3338 109.282 100.1722 111.1628 119.6507 121.6946 96.6546 115.3248 112.4422 112.9238 111.4503 107.8362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 20 20 21 21 27 27 19 19 19 20 20 20 21 21 21 18 18 18 25 25 25 19 19 19 23 23 23 24 24 24 16 16 16 22 22 22 30 30 30 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 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 16 16 16 16 16 26 26 26 26 26 26 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 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 26 30 15 17 26 30 15 17 26 30 11 17 26 30 11 17 26 30 22 27 22 27 22 27 22 25 22 25 22 25 26 28 29 26 28 29 26 28 29 23 24 26 23 24 26 16 27 30 16 27 30 16 27 30 18 28 29 18 28 29 18 28 29 -126.0569 -4.7972 115.15 112.3727 -126.3676 -6.4204 -6.756 114.5037 -125.5491 43.8879 -69.6578 162.3097 48.764 -73.5489 172.9054 -31.2707 -152.6169 88.2642 72.6968 -48.6495 -167.7683 -157.6734 80.9803 -38.1385 172.2035 -62.0842 54.8273 59.1914 -175.0962 -58.1847 -64.359 61.3533 178.2649 177.5617 57.44 -60.8016 -77.3002 162.5781 44.3365 48.5315 -71.5902 170.1682 -63.1385 54.3062 -179.6362 -62.1915 53.9437 171.3884 -10.3727 120.741 -133.4879 -130.6598 107.8753 -121.011 -15.2399 -12.4118 -130.4685 0.6453 106.4163 109.2444 83.8886 -46.7747 -156.8981 -133.6998 -28.1738 -158.8371 91.0395 114.2378 54.5158 -62.3148 -62.359 -179.1895 174.6134 57.7828 71.9985 -113.5133 -164.5896 9.8986 -48.2294 126.2588 2.0402 121.3186 -114.4812 -117.5778 1.7006 125.9008 118.2677 -122.454 1.7463 -46.7408 176.3942 65.8062 138.6277 1.7627 -108.8254 -170.8603 -61.2229 89.0788 -55.8668 53.7706 -155.9277 77.2352 -173.1273 -22.8256 157.4193 36.2936 -85.272 42.0016 -79.1242 159.3103 -107.5987 131.2755 9.71 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11449 0.00213 0.00258 0.00421 0.00644 0.00660 0.01144 0.01248 0.01507 0.01683 0.01978 0.02186 0.02260 0.02431 0.02772 0.03033 0.03390 0.03504 0.03633 0.03880 0.03960 0.04166 0.04221 0.04264 0.04453 0.04486 0.04648 0.04870 0.05126 0.05246 0.05390 0.05446 0.05764 0.05873 0.05928 0.06225 0.06314 0.06453 0.06636 0.06817 0.07256 0.07421 0.07663 0.08419 0.08600 0.09180 0.09481 0.09974 0.10486 0.10885 0.12810 0.16326 0.17813 0.19702 0.20162 0.21329 0.22254 0.23691 0.23775 0.25544 0.26483 0.27560 0.28164 0.29715 0.31753 0.32793 0.33094 0.33216 0.33312 0.33675 0.33748 0.33877 0.33943 0.34004 0.34186 0.34282 0.34465 0.34505 0.34621 0.34682 0.34828 0.35072 0.35844 0.36730 R19 A54 R20 D104 D108 1 -0.53181 0.27501 -0.20569 -0.19379 -0.17979 D79 D92 D100 D90 D113 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000103 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.98644 2.07758 2.08104 2.86800 2.94587 2.90716 2.93339 2.08139 2.08103 2.07995 2.07762 2.08011 2.88233 2.08818 2.08145 2.90646 2.69837 2.07254 4.06761 4.52091 2.85650 2.08875 2.07519 2.91063 2.77947 2.06214 2.08227 2.06760 2.82236 2.90260 2.05639 2.08353 2.07514 1.95838 1.94263 1.70945 1.89048 1.97851 1.98116 1.75863 1.92840 1.97536 1.72821 2.05156 1.99486 1.82708 1.95327 1.94011 1.95098 1.92090 1.87253 1.97831 1.98958 1.59505 1.90545 1.99593 1.98616 1.92641 1.98070 1.74662 1.86786 2.00780 1.93648 1.80841 1.94536 1.84962 1.82721 2.03177 1.89939 2.36973 2.04525 2.00242 1.72998 1.65776 1.45098 1.99948 1.96102 1.64095 1.88079 2.01266 1.96379 1.97388 2.17255 2.13261 2.06542 2.01476 1.32640 1.95640 2.02898 1.99550 1.90733 1.74833 1.94016 2.08830 2.12397 1.68694 2.01280 1.96249 1.97089 1.94518 1.88210 -2.20011 -0.08373 2.00975 1.96127 -2.20553 -0.11206 -0.11791 1.99847 -2.19125 0.76599 -1.21576 2.83284 0.85109 -1.28367 3.01777 -0.54578 -2.66367 1.54050 1.26880 -0.84909 -2.92811 -2.75192 1.41337 -0.66564 3.00552 -1.08357 0.95692 1.03309 -3.05601 -1.01551 -1.12328 1.07082 3.11131 3.09904 1.00252 -1.06119 -1.34914 2.83752 0.77382 0.84703 -1.24948 2.97000 -1.10198 0.94782 -3.13524 -1.08545 0.94149 2.99129 -0.18104 2.10733 -2.32980 -2.28044 1.88278 -2.11204 -0.26599 -0.21663 -2.27710 0.01126 1.85732 1.90668 1.46413 -0.81637 -2.73839 -2.33350 -0.49173 -2.77223 1.58894 1.99383 0.95148 -1.08760 -1.08837 -3.12745 3.04758 1.00850 1.25661 -1.98118 -2.87263 0.17276 -0.84176 2.20363 0.03561 2.11741 -1.99807 -2.05212 0.02968 2.19738 2.06416 -2.13722 0.03048 -0.81578 3.07866 1.14853 2.41951 0.03077 -1.89936 -2.98208 -1.06854 1.55472 -0.97506 0.93847 -2.72145 1.34801 -3.02164 -0.39838 2.74749 0.63344 -1.48828 0.73307 -1.38098 2.78049 -1.87795 2.29119 0.16947 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 2.98644 2.07758 2.08104 2.86800 2.94587 2.90716 2.93339 2.08139 2.08103 2.07995 2.07762 2.08011 2.88233 2.08818 2.08145 2.90646 2.69837 2.07254 4.06761 4.52091 2.85650 2.08875 2.07519 2.91063 2.77947 2.06214 2.08227 2.06760 2.82236 2.90260 2.05639 2.08353 2.07514 1.95838 1.94263 1.70945 1.89048 1.97851 1.98116 1.75863 1.92840 1.97536 1.72821 2.05156 1.99486 1.82708 1.95327 1.94011 1.95098 1.92090 1.87253 1.97831 1.98958 1.59505 1.90545 1.99593 1.98616 1.92641 1.98070 1.74662 1.86786 2.00780 1.93648 1.80841 1.94536 1.84962 1.82721 2.03177 1.89939 2.36973 2.04525 2.00242 1.72998 1.65776 1.45098 1.99948 1.96102 1.64095 1.88079 2.01266 1.96379 1.97388 2.17255 2.13261 2.06542 2.01476 1.32640 1.95640 2.02898 1.99550 1.90733 1.74834 1.94016 2.08830 2.12397 1.68694 2.01280 1.96249 1.97089 1.94517 1.88210 -2.20011 -0.08373 2.00975 1.96127 -2.20553 -0.11206 -0.11791 1.99847 -2.19124 0.76599 -1.21576 2.83284 0.85109 -1.28367 3.01777 -0.54578 -2.66367 1.54050 1.26880 -0.84909 -2.92811 -2.75192 1.41337 -0.66564 3.00552 -1.08357 0.95692 1.03309 -3.05601 -1.01551 -1.12328 1.07082 3.11131 3.09904 1.00252 -1.06119 -1.34914 2.83752 0.77382 0.84703 -1.24948 2.97000 -1.10197 0.94782 -3.13524 -1.08545 0.94149 2.99129 -0.18104 2.10733 -2.32980 -2.28044 1.88278 -2.11204 -0.26599 -0.21663 -2.27710 0.01126 1.85732 1.90668 1.46413 -0.81637 -2.73839 -2.33350 -0.49173 -2.77223 1.58894 1.99383 0.95148 -1.08760 -1.08837 -3.12745 3.04758 1.00850 1.25661 -1.98118 -2.87263 0.17276 -0.84176 2.20363 0.03561 2.11741 -1.99807 -2.05212 0.02968 2.19739 2.06416 -2.13722 0.03048 -0.81578 3.07866 1.14853 2.41951 0.03077 -1.89936 -2.98208 -1.06854 1.55472 -0.97506 0.93847 -2.72145 1.34801 -3.02164 -0.39838 2.74748 0.63344 -1.48828 0.73307 -1.38098 2.78049 -1.87795 2.29119 0.16947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000005 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.091226e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 16 18 18 18 18 19 19 22 22 22 26 26 27 27 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 26 30 19 20 21 27 22 25 23 24 26 27 30 28 29 1.5804 1.0994 1.1012 1.5177 1.5589 1.5384 1.5523 1.1014 1.1012 1.1007 1.0994 1.1007 1.5253 1.105 1.1015 1.538 1.4279 1.0967 2.1525 2.3924 1.5116 1.1053 1.0981 1.5402 1.4708 1.0912 1.1019 1.0941 1.4935 1.536 1.0882 1.1026 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 11 15 15 15 17 17 19 19 19 20 20 21 18 18 22 19 19 19 23 23 24 16 16 22 22 27 18 18 18 26 26 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 22 22 22 22 22 22 26 26 26 26 26 27 27 27 27 27 27 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 26 30 17 26 30 26 30 20 21 27 21 27 27 22 25 25 23 24 26 24 26 26 22 27 27 30 30 26 28 29 28 29 29 112.2069 111.3044 97.944 108.3168 113.3603 113.5121 100.762 110.489 113.1798 99.0191 117.5456 114.297 104.6841 111.9142 111.1604 111.783 110.0596 107.2883 113.3487 113.9946 91.3895 109.174 114.3582 113.7983 110.3753 113.4857 100.074 107.0206 115.0387 110.9524 103.6141 111.4607 105.9752 104.6914 116.412 108.8269 135.7755 117.1842 114.7302 99.1207 94.9825 83.135 114.562 112.3583 94.0194 107.7614 115.3168 112.5171 113.0951 124.4777 122.1895 118.3401 115.4371 75.997 112.0936 116.252 114.3338 109.282 100.1722 111.1628 119.6507 121.6946 96.6546 115.3248 112.4422 112.9238 111.4503 107.8362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 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 2 12 12 12 12 13 13 13 13 1 1 1 1 8 8 8 8 11 11 15 15 17 17 20 20 21 21 27 27 19 19 19 20 20 20 21 21 21 18 18 18 25 25 25 19 19 19 23 23 23 24 24 24 16 16 16 22 22 22 30 30 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 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 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 16 16 16 16 16 26 26 26 26 26 26 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 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 26 30 15 17 26 30 15 17 26 30 11 17 26 30 11 17 26 30 22 27 22 27 22 27 22 25 22 25 22 25 26 28 29 26 28 29 26 28 29 23 24 26 23 24 26 16 27 30 16 27 30 16 27 30 18 28 29 18 28 29 18 28 -126.0569 -4.7972 115.15 112.3727 -126.3676 -6.4204 -6.756 114.5037 -125.5491 43.8879 -69.6578 162.3097 48.764 -73.5489 172.9054 -31.2707 -152.6169 88.2642 72.6968 -48.6495 -167.7683 -157.6734 80.9803 -38.1385 172.2035 -62.0842 54.8273 59.1914 -175.0962 -58.1847 -64.359 61.3533 178.2649 177.5617 57.44 -60.8016 -77.3002 162.5781 44.3365 48.5315 -71.5902 170.1682 -63.1385 54.3062 -179.6362 -62.1915 53.9437 171.3884 -10.3727 120.741 -133.4879 -130.6598 107.8753 -121.011 -15.2399 -12.4118 -130.4685 0.6453 106.4163 109.2444 83.8886 -46.7747 -156.8981 -133.6998 -28.1738 -158.8371 91.0395 114.2378 54.5158 -62.3148 -62.359 -179.1895 174.6134 57.7828 71.9985 -113.5133 -164.5896 9.8986 -48.2294 126.2588 2.0402 121.3186 -114.4812 -117.5778 1.7006 125.9008 118.2677 -122.454 1.7463 -46.7408 176.3942 65.8062 138.6277 1.7627 -108.8254 -170.8603 -61.2229 89.0788 -55.8668 53.7706 -155.9277 77.2352 -173.1273 -22.8256 157.4193 36.2936 -85.272 42.0016 -79.1242 159.3103 -107.5987 131.2755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 270 A 258 A 258 426 270 45 45 719.3966671026 30 30 30 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 -0.0248532508 0.000000 2.485287 0.000000 1.580357 1.558888 0.000000 1.099406 3.291495 2.240439 0.000000 1.101241 3.185593 2.230444 1.783930 0.000000 2.238147 2.217422 1.101235 2.408396 3.009759 0.000000 2.228181 2.195137 1.100663 2.950434 2.380556 1.773301 0.000000 2.391553 1.538403 2.385885 3.378650 2.780895 3.340469 2.864119 0.000000 3.404426 2.217225 3.399803 4.314841 3.801070 4.266602 3.891084 1.099427 0.000000 2.618147 2.226109 2.664558 3.706380 2.559370 3.748409 2.730353 1.100746 1.793133 0.000000 3.064844 1.552286 2.556119 3.506240 4.033669 2.738596 3.502995 2.350530 2.588685 3.376961 0.000000 4.033135 2.196605 3.520181 4.547710 4.924187 3.767641 4.351953 2.726541 2.506974 3.764604 1.105015 0.000000 3.537504 2.232834 2.828586 3.725924 4.581021 2.560559 3.783134 3.352854 3.679661 4.306770 1.101454 1.773922 0.000000 3.457235 1.101424 2.234938 4.278443 4.018587 2.740707 2.462536 2.268703 2.699477 2.692633 2.242703 2.533117 2.713484 0.000000 1.517680 2.192466 2.337487 2.198918 2.202184 3.069509 3.145129 1.525262 2.217751 2.212018 2.349137 3.060351 3.173756 3.256029 0.000000 2.434755 2.368621 2.805459 2.673421 3.405391 3.112515 3.842835 2.358856 2.688820 3.348718 1.538032 2.241696 2.188679 3.386744 1.427916 0.000000 2.688999 3.180180 3.208556 2.458196 3.709613 3.207474 4.290908 3.359582 3.778693 4.265025 2.251455 3.032875 2.420228 4.191008 2.161640 1.096739 0.000000 6.546539 5.823728 6.807915 6.655391 7.415148 6.963525 7.810117 5.646413 5.087896 6.671997 4.463781 3.930329 4.775627 6.416011 5.248221 4.147543 4.306772 0.000000 6.103371 5.551637 6.560348 6.356094 6.810665 6.943396 7.483893 4.986085 4.310882 5.893134 4.465009 3.962666 5.087540 6.203819 4.663014 3.912387 4.303719 1.511596 0.000000 7.109173 6.010994 7.148968 7.304019 8.000789 7.280324 8.108383 5.971530 5.323608 7.003103 4.658190 3.918450 4.909274 6.429504 5.813366 4.694316 4.963339 1.105321 2.212619 0.000000 7.319077 6.808173 7.686146 7.306705 8.186064 7.780375 8.719603 6.620724 6.105131 7.636562 5.412621 4.964837 5.630286 7.446997 6.074198 4.958746 4.934390 1.098146 2.180305 1.779947 0.000000 5.028717 4.261650 5.373970 5.478829 5.687874 5.889806 6.216085 3.595346 2.850018 4.486676 3.405330 2.894458 4.237713 4.880031 3.534161 2.997831 3.709557 2.488472 1.470833 2.914231 3.434037 0.000000 5.202416 3.893961 5.218482 5.751810 5.907925 5.703480 6.007083 3.477940 2.631722 4.400835 3.052835 2.249633 3.860909 4.297154 3.777901 3.177513 4.004095 2.778023 2.217255 2.798735 3.848645 1.101891 0.000000 4.957962 4.415134 5.461372 5.519870 5.423172 6.144541 6.187341 3.392304 2.582339 4.079509 3.910271 3.522706 4.878470 5.046466 3.446094 3.358069 4.162054 3.474422 2.177821 3.932599 4.317299 1.094128 1.821590 0.000000 6.705284 6.406405 7.338718 6.931355 7.309377 7.780689 8.236205 5.658608 4.974033 6.465062 5.419685 4.980982 6.084036 7.102492 5.265379 4.688137 5.025073 2.311547 1.091238 3.040270 2.555032 2.250382 3.125614 2.523107 0.000000 4.383251 4.128350 4.907752 4.557885 5.177956 5.240214 5.891230 3.691755 3.359614 4.671562 3.022492 2.917000 3.645811 4.962396 3.040356 2.152485 2.499219 2.297802 1.825071 3.088256 3.065439 1.493529 2.213741 2.185046 2.583654 0.000000 5.258968 4.739930 5.520933 5.259397 6.206372 5.573616 6.574694 4.750390 4.462149 5.817675 3.299499 3.080718 3.496798 5.453547 4.125059 2.856614 2.839638 1.540237 2.232406 2.247238 2.207653 2.499255 2.789908 3.482174 3.132127 1.535987 0.000000 5.118335 4.226547 5.069590 5.161398 6.138380 5.003066 6.108990 4.568696 4.353064 5.668363 2.690453 2.423530 2.666113 4.810525 4.121499 2.748371 2.787154 2.245166 3.051929 2.484693 3.003977 2.951367 2.843636 3.966883 4.064137 2.212276 1.102559 0.000000 5.471909 5.350306 5.873570 5.249177 6.432272 5.796391 6.963934 5.414767 5.284236 6.454985 3.915848 3.933179 3.925744 6.148851 4.526671 3.247780 2.843975 2.206703 2.972890 3.022066 2.380190 3.432526 3.856360 4.309067 3.645937 2.190602 1.098115 1.778533 0.000000 4.214932 4.567453 5.070542 4.261745 4.896476 5.440965 6.033793 3.941174 3.772398 4.790372 3.655479 3.789819 4.274251 5.521992 2.974112 2.392361 2.509776 3.046479 2.386737 3.990309 3.553177 2.241171 3.150275 2.512793 2.743784 1.088193 2.302119 3.092933 2.516523 0.000000 C12H18 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 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;22;26;27;4;5;6;7;9;10;12;13;14;17;20;21;23;24;25;28;29;30/rA:30nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0H0H0C0H0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7441,.0044,-1.2639;-2.1312,.0619,1.1439;-3.2057,.5727,.1366;-2.6508,.7945,-2.0227;-3.4482,-.7546,-1.6394;-3.272,1.672,.1324;-4.198,.1862,.4148;-1.7339,-1.2719,.4882;-.8712,-1.7542,.9698;-2.5585,-1.9972,.4136;-.7977,.8333,.9536;-.0511,.5004,1.6971;-.9015,1.924,1.0671;-2.4922,.0305,2.184;-1.4095,-.5713,-.8272;-.4765,.4601,-.5035;-.3844,1.2927,-1.2114;3.6014,.5609,.2468;3.1942,-.8432,-.1374;3.8442,.6923,1.3171;4.4579,.9222,-.3378;1.8586,-1.212,.3559;1.609,-.9897,1.4058;1.4996,-2.1985,.0475;3.7737,-1.4974,-.7909;1.5914,-.1236,-.6314;2.2701,1.1877,-.2083;1.7112,1.7276,.5739;2.3968,1.8677,-1.0612;1.4333,-.3736,-1.6786; 2.3688853 0.5196833 0.5076024 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= 270 270 270 270 270 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -467.425857242801 -467.425857243 1 0.6764 4.616496090809e+02 -2.518106351194e+03 8.696590710183e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221073266 LenY= 3220999925 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. 0.6764 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9004 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2245858724. 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= 33411 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.06D-14 1.08D-09 XBig12= 1.98D+02 6.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.06D-14 1.08D-09 XBig12= 1.78D+01 7.26D-01. 90 vectors produced by pass 2 Test12= 2.06D-14 1.08D-09 XBig12= 7.19D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 2.06D-14 1.08D-09 XBig12= 1.12D-02 1.57D-02. 90 vectors produced by pass 4 Test12= 2.06D-14 1.08D-09 XBig12= 1.14D-04 9.72D-04. 90 vectors produced by pass 5 Test12= 2.06D-14 1.08D-09 XBig12= 1.11D-06 8.12D-05. 90 vectors produced by pass 6 Test12= 2.06D-14 1.08D-09 XBig12= 1.02D-08 7.89D-06. 47 vectors produced by pass 7 Test12= 2.06D-14 1.08D-09 XBig12= 7.74D-11 5.98D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.08D-09 XBig12= 6.12D-13 6.03D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.08D-09 XBig12= 4.77D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 684 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. 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