Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3584,1.1571,.5306;-2.5538,.2575,.1932;-3.1856,1.4909,.8923;2.6078,.8591,.8861;-.1632,2.3367,-1.3583;-.4161,-3.0213,1.5146;-2.4167,-1.3781,-.5122;-3.1828,-1.8829,-.8043;1.7127,.8666,.4024;.9509,.7734,1.1038;-1.9052,-1.1619,-1.3201;1.6457,.0102,-.1872;-1.0215,2.086,-1.7149;-1.5615,1.8842,-.9253;3.9565,.7829,1.6375;4.1246,1.5493,2.1962;-.3157,-2.1661,1.0851;-1.131,-2.032,.5602;-.1658,.4675,2.0335;-.2267,-.5019,1.9185;-.9785,.805,1.5985;-.6878,-.4784,-2.4524;-.7772,.4887,-2.2719;-.7635,-.5844,-3.4062;1.4226,-1.25,-.9255;.931,-1.7603,-.2516;.7346,-1.014,-1.5883;4.7079,.7576,1.0312; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.5531101128 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.596e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3584,1.1571,.5306;-2.5538,.2575,.1932;-3.1856,1.4909,.8923;2.6078,.8591,.8861;-.1632,2.3367,-1.3583;-.4161,-3.0213,1.5146;-2.4167,-1.3781,-.5122;-3.1828,-1.8829,-.8043;1.7127,.8666,.4024;.9509,.7734,1.1038;-1.9052,-1.1619,-1.3201;1.6457,.0102,-.1872;-1.0215,2.086,-1.7149;-1.5615,1.8842,-.9253;3.9565,.7829,1.6375;4.1246,1.5493,2.1962;-.3157,-2.1661,1.0851;-1.131,-2.032,.5602;-.1658,.4675,2.0335;-.2267,-.5019,1.9185;-.9785,.805,1.5985;-.6878,-.4784,-2.4524;-.7772,.4887,-2.2719;-.7635,-.5844,-3.4062;1.4226,-1.25,-.9255;.931,-1.7603,-.2516;.7346,-1.014,-1.5883;4.7079,.7576,1.0312; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1997 GEPOL Volume 1051.7049 GEPOL Surface-area 829.9361 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04765434 622.55311011 -1309.60076446 -2173.51477368 863.91400922 -0.13201223 -1369.64018684 682.59253249 2.00652677 45.000062178731 45.000062178731 90.000124357462 -45.130590877843 -4.028104355548 -49.158695233391 0 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4635 -530.9512 -530.6072 -530.5821 -530.4879 -530.4635 -530.4269 -530.4172 -530.2886 -31.9370 -30.9007 -30.8071 -30.5944 -30.4805 -30.3359 -30.2080 -30.0919 -29.8445 -17.3024 -16.9569 -16.7606 -16.4658 -16.4439 -16.3493 -16.1353 -16.0509 -16.0104 -15.9324 -13.8544 -13.4709 -13.1247 -12.9242 -12.6775 -12.2804 -12.2206 -12.1606 -11.5778 -10.9059 -10.5268 -10.4195 -10.3725 -10.3658 -10.3089 -10.2959 -10.1774 2.6275 3.6590 4.0907 4.3253 4.5635 5.2930 5.9330 6.0625 6.4062 7.2444 7.8536 8.1664 8.4232 8.6812 8.8368 8.9549 9.4954 10.0669 10.0926 20.5045 21.0853 21.8442 22.7905 23.0526 23.0748 23.7045 23.7775 24.2948 24.3913 24.4931 25.2070 25.3764 25.6080 25.9507 26.2148 26.3138 27.0067 27.0418 27.4379 27.8571 28.8098 28.9946 29.1464 29.5139 30.0991 30.3390 30.6126 31.0681 31.3867 31.4509 31.6059 32.1166 32.4091 32.6229 32.9119 33.3815 34.0547 34.7591 35.4060 35.9422 37.0801 37.4106 37.9799 38.8069 39.3814 45.1690 46.7330 46.8342 47.6109 47.6993 47.8737 47.9377 47.9592 47.9968 48.0285 48.0840 48.1236 48.2228 48.3270 48.3698 48.4108 48.4927 48.5588 48.5857 48.6287 48.7247 48.9423 49.3854 49.6670 49.9159 50.6464 51.0616 52.2624 52.8923 53.0741 53.1758 53.8845 54.0923 54.5007 55.0211 65.0411 67.3994 68.0135 68.6680 68.8174 69.3232 69.5461 69.9427 72.0918 72.2228 73.2975 73.4947 73.8520 73.9311 74.2555 74.3804 75.1653 77.8489 78.7628 685.3234 688.7803 691.0231 692.1362 693.0153 693.8593 695.2987 695.6822 698.3825 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.887678 0.475502 0.476811 0.509210 0.460907 0.472980 -0.887461 0.478362 -0.906418 0.502098 0.476568 0.500780 -0.903749 0.465533 -0.859877 0.485324 -0.892205 0.471661 -0.924519 0.465281 0.470854 -0.895633 0.472935 0.475099 -0.925440 0.464794 0.472926 0.485355 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8877 0.5245 0.5232 0.4908 0.5391 0.5270 8.8875 0.5216 8.9064 0.4979 0.5234 0.4992 8.9037 0.5345 8.8599 0.5147 8.8922 0.5283 8.9245 0.5347 0.5291 8.8956 0.5271 0.5249 8.9254 0.5352 0.5271 0.5146 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8877 0.4755 0.4768 0.5092 0.4609 0.4730 -0.8875 0.4784 -0.9064 0.5021 0.4766 0.5008 -0.9037 0.4655 -0.8599 0.4853 -0.8922 0.4717 -0.9245 0.4653 0.4709 -0.8956 0.4729 0.4751 -0.9254 0.4648 0.4729 0.4854 1.7087 0.7923 0.7587 0.7678 0.7752 0.7624 1.7052 0.7576 1.6773 0.7747 0.7907 0.7758 1.6465 0.8042 1.7164 0.7495 1.6933 0.7959 1.6480 0.8045 0.8016 1.6981 0.8005 0.7601 1.6481 0.8048 0.7998 0.7494 1.7087 0.7923 0.7587 0.7678 0.7752 0.7624 1.7052 0.7576 1.6773 0.7747 0.7907 0.7758 1.6465 0.8042 1.7164 0.7495 1.6933 0.7959 1.6480 0.8045 0.8016 1.6981 0.8005 0.7601 1.6481 0.8048 0.7998 0.7494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6541 0.7564 0.1262 0.1367 0.1337 0.5635 0.2029 0.7686 0.7601 0.7558 0.6545 0.1290 0.5238 0.5198 0.2503 0.1330 0.2553 0.6782 0.1697 0.7499 0.7498 0.6625 0.1199 0.1191 0.6832 0.6649 0.6284 0.7579 0.1412 0.6847 0.6582 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010998581 -686.975919075360 -1.16491 0.81406 -0.35085 -0.76994 0.22560 -0.54433 -0.32752 0.32835 0.00084 0.64761 1.64608 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.359,1.1575,.5279;-2.5519,.2555,.1952;-3.1861,1.4904,.8909;2.6099,.8534,.8913;-.1541,2.3327,-1.3569;-.4138,-3.0218,1.5158;-2.4126,-1.3783,-.5142;-3.1797,-1.8811,-.8063;1.7155,.8655,.4075;.9554,.7705,1.1105;-1.902,-1.1608,-1.3224;1.648,.0092,-.1822;-1.0146,2.0875,-1.7119;-1.5527,1.8864,-.9208;3.9607,.7734,1.645;4.1121,1.5581,2.1845;-.3153,-2.1664,1.0861;-1.1309,-2.0336,.5615;-.1659,.4674,2.0337;-.2284,-.5018,1.9194;-.9767,.8058,1.595;-.6906,-.4793,-2.4555;-.7929,.4881,-2.278;-.7655,-.5895,-3.4088;1.4192,-1.2461,-.9244;.9272,-1.7586,-.2528;.7312,-1.0067,-1.5862;4.6968,.7644,1.0217; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.6039094675 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.591e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.359,1.1575,.5279;-2.5519,.2555,.1952;-3.1861,1.4904,.8909;2.6099,.8534,.8913;-.1541,2.3327,-1.3569;-.4138,-3.0218,1.5158;-2.4126,-1.3783,-.5142;-3.1797,-1.8811,-.8063;1.7155,.8655,.4075;.9554,.7705,1.1105;-1.902,-1.1608,-1.3224;1.648,.0092,-.1822;-1.0146,2.0875,-1.7119;-1.5527,1.8864,-.9208;3.9607,.7734,1.645;4.1121,1.5581,2.1845;-.3153,-2.1664,1.0861;-1.1309,-2.0336,.5615;-.1659,.4674,2.0337;-.2284,-.5018,1.9194;-.9767,.8058,1.595;-.6906,-.4793,-2.4555;-.7929,.4881,-2.278;-.7655,-.5895,-3.4088;1.4192,-1.2461,-.9244;.9272,-1.7586,-.2528;.7312,-1.0067,-1.5862;4.6968,.7644,1.0217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2002 GEPOL Volume 1052.0110 GEPOL Surface-area 830.1313 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04787943 622.60390947 -1309.65178890 -2173.59217944 863.94039054 -0.13237985 -1369.64218101 682.59430158 2.00652449 45.000060012992 45.000060012992 90.000120025984 -45.130438446486 -4.028130270959 -49.158568717446 0 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4604 -530.9676 -530.6021 -530.5828 -530.5026 -530.4613 -530.4338 -530.4193 -530.2859 -31.9431 -30.9057 -30.8112 -30.5955 -30.4788 -30.3350 -30.2094 -30.0926 -29.8451 -17.2841 -16.9599 -16.7614 -16.4730 -16.4458 -16.3512 -16.1356 -16.0518 -16.0094 -15.9289 -13.8547 -13.4652 -13.1246 -12.9268 -12.6820 -12.3006 -12.2233 -12.1607 -11.5793 -10.9087 -10.5268 -10.4227 -10.3719 -10.3686 -10.3082 -10.2959 -10.1786 2.6276 3.6607 4.0908 4.3227 4.5656 5.2942 5.9352 6.0633 6.4061 7.2439 7.8585 8.1688 8.4220 8.6811 8.8343 8.9621 9.4806 10.0577 10.1026 20.4995 21.0874 21.8516 22.8058 23.0609 23.0854 23.7122 23.7888 24.2949 24.3911 24.4956 25.1950 25.3809 25.6132 25.9360 26.2166 26.3201 26.9940 27.0325 27.4439 27.8624 28.8224 29.0257 29.1486 29.5100 30.1095 30.3403 30.6241 31.0813 31.3820 31.4481 31.5837 32.0866 32.4086 32.6198 32.9039 33.3901 34.0562 34.7492 35.4399 35.9470 37.0954 37.4148 37.9786 38.8424 39.3599 45.1700 46.7311 46.8251 47.5719 47.6979 47.8734 47.9347 47.9478 47.9969 48.0359 48.0841 48.1212 48.2225 48.3222 48.3745 48.4134 48.4884 48.5472 48.5814 48.6276 48.7210 48.9409 49.3839 49.6616 49.9118 50.6475 51.0714 52.2727 52.9035 53.0772 53.1749 53.8864 54.0965 54.4928 55.0258 64.9993 67.4010 68.0305 68.6895 68.8298 69.3283 69.5622 69.9609 72.1123 72.2363 73.2865 73.4995 73.8777 73.9609 74.1978 74.3549 75.1203 77.7982 78.8140 685.3237 688.7983 691.0373 692.1274 693.0261 693.8558 695.2959 695.6757 698.3979 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.887782 0.475486 0.476870 0.508557 0.460798 0.472989 -0.887752 0.478227 -0.906270 0.502079 0.476672 0.500816 -0.903846 0.465636 -0.859315 0.485261 -0.892257 0.471783 -0.924419 0.465340 0.470797 -0.895470 0.473047 0.475325 -0.925547 0.464827 0.472969 0.485179 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8878 0.5245 0.5231 0.4914 0.5392 0.5270 8.8878 0.5218 8.9063 0.4979 0.5233 0.4992 8.9038 0.5344 8.8593 0.5147 8.8923 0.5282 8.9244 0.5347 0.5292 8.8955 0.5270 0.5247 8.9255 0.5352 0.5270 0.5148 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8878 0.4755 0.4769 0.5086 0.4608 0.4730 -0.8878 0.4782 -0.9063 0.5021 0.4767 0.5008 -0.9038 0.4656 -0.8593 0.4853 -0.8923 0.4718 -0.9244 0.4653 0.4708 -0.8955 0.4730 0.4753 -0.9255 0.4648 0.4730 0.4852 1.7084 0.7923 0.7587 0.7686 0.7754 0.7625 1.7048 0.7577 1.6775 0.7747 0.7907 0.7757 1.6462 0.8040 1.7177 0.7495 1.6933 0.7958 1.6480 0.8045 0.8016 1.6987 0.8003 0.7599 1.6478 0.8048 0.7998 0.7495 1.7084 0.7923 0.7587 0.7686 0.7754 0.7625 1.7048 0.7577 1.6775 0.7747 0.7907 0.7757 1.6462 0.8040 1.7177 0.7495 1.6933 0.7958 1.6480 0.8045 0.8016 1.6987 0.8003 0.7599 1.6478 0.8048 0.7998 0.7495 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6540 0.7563 0.1261 0.1366 0.1338 0.5637 0.2038 0.7687 0.7601 0.7559 0.6538 0.1289 0.5239 0.5197 0.2503 0.1337 0.2554 0.6781 0.1694 0.7500 0.7500 0.6624 0.1199 0.1193 0.6832 0.6649 0.6284 0.7577 0.1413 0.6846 0.6581 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011003775 -686.976102910918 -1.19474 0.81323 -0.38151 -0.75340 0.22390 -0.52950 -0.35370 0.32564 -0.02807 0.65323 1.66038 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.357,1.1571,.5259;-2.5483,.2556,.1907;-3.1845,1.4889,.8891;2.6096,.8415,.9012;-.1437,2.3251,-1.3565;-.4102,-3.0231,1.5177;-2.4068,-1.3791,-.5155;-3.1756,-1.8789,-.8077;1.7181,.8652,.4135;.9552,.7713,1.1139;-1.8967,-1.161,-1.3243;1.6464,.0113,-.1801;-1.0077,2.0885,-1.7094;-1.5434,1.8874,-.9165;3.9658,.7608,1.655;4.0946,1.5693,2.1681;-.3143,-2.1671,1.0886;-1.1295,-2.0364,.5628;-.1645,.4666,2.0359;-.2281,-.5025,1.9217;-.9748,.8051,1.5958;-.6995,-.4797,-2.4589;-.7897,.4896,-2.2828;-.7731,-.5913,-3.4121;1.4127,-1.2397,-.9236;.9231,-1.7544,-.2519;.7229,-1.0012,-1.5841;4.6824,.7725,1.009; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.7330623502 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.585e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.079 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.357,1.1571,.5259;-2.5483,.2556,.1907;-3.1845,1.4889,.8891;2.6096,.8415,.9012;-.1437,2.3251,-1.3565;-.4102,-3.0231,1.5177;-2.4068,-1.3791,-.5155;-3.1756,-1.8789,-.8077;1.7181,.8652,.4135;.9552,.7713,1.1139;-1.8967,-1.161,-1.3243;1.6464,.0113,-.1801;-1.0077,2.0885,-1.7094;-1.5434,1.8874,-.9165;3.9658,.7608,1.655;4.0946,1.5693,2.1681;-.3143,-2.1671,1.0886;-1.1295,-2.0364,.5628;-.1645,.4666,2.0359;-.2281,-.5025,1.9217;-.9748,.8051,1.5958;-.6995,-.4797,-2.4589;-.7897,.4896,-2.2828;-.7731,-.5913,-3.4121;1.4127,-1.2397,-.9236;.9231,-1.7544,-.2519;.7229,-1.0012,-1.5841;4.6824,.7725,1.009; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2003 GEPOL Volume 1052.3957 GEPOL Surface-area 830.1967 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04803371 622.73306235 -1309.78109606 -2173.80872481 864.02762876 -0.13297892 -1369.64065628 682.59262257 2.00652719 45.000057293320 45.000057293320 90.000114586640 -45.129872008167 -4.028150974857 -49.158022983024 0 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4593 -530.9880 -530.5951 -530.5813 -530.5100 -530.4605 -530.4392 -530.4245 -530.2872 -31.9460 -30.9052 -30.8099 -30.5976 -30.4775 -30.3325 -30.2122 -30.0933 -29.8451 -17.2635 -16.9597 -16.7614 -16.4572 -16.4493 -16.3572 -16.1324 -16.0503 -16.0129 -15.9277 -13.8523 -13.4551 -13.1200 -12.9298 -12.6889 -12.3307 -12.2290 -12.1622 -11.5807 -10.9075 -10.5257 -10.4227 -10.3728 -10.3700 -10.3096 -10.2959 -10.1784 2.6270 3.6535 4.0903 4.3205 4.5661 5.2951 5.9375 6.0486 6.4037 7.2488 7.8643 8.1746 8.4210 8.6776 8.8401 8.9731 9.4668 10.0387 10.1100 20.5006 21.0743 21.8599 22.8250 23.0664 23.1043 23.6957 23.8043 24.2818 24.3820 24.4988 25.1903 25.3912 25.6293 25.9162 26.2124 26.3247 26.9811 27.0286 27.4431 27.8690 28.8371 29.0546 29.1536 29.5164 30.1245 30.3416 30.6387 31.0901 31.3728 31.4415 31.5550 32.0625 32.4032 32.6156 32.8938 33.4028 34.0387 34.7512 35.4742 35.9779 37.1297 37.4429 37.9730 38.8366 39.3750 45.1780 46.7337 46.8183 47.5320 47.6987 47.8708 47.9302 47.9470 48.0005 48.0396 48.0861 48.1227 48.2185 48.3195 48.3690 48.4174 48.4888 48.5454 48.5753 48.6278 48.7163 48.9379 49.3824 49.6434 49.9052 50.6462 51.0774 52.2786 52.9057 53.0708 53.1703 53.8978 54.1108 54.4926 55.0252 64.8939 67.4186 68.0472 68.7156 68.8452 69.3256 69.5734 69.9820 72.0710 72.2301 73.2796 73.4881 73.8713 73.9679 74.2177 74.3233 75.0775 77.7409 78.8584 685.3287 688.8023 691.0552 692.1263 693.0501 693.8588 695.2933 695.6849 698.4130 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.887911 0.475402 0.476882 0.507719 0.460747 0.473030 -0.888358 0.478003 -0.906268 0.502019 0.477072 0.500954 -0.903940 0.465581 -0.858739 0.485121 -0.892330 0.471898 -0.924204 0.465415 0.470805 -0.895211 0.473154 0.475683 -0.925509 0.464959 0.472997 0.485027 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8879 0.5246 0.5231 0.4923 0.5393 0.5270 8.8884 0.5220 8.9063 0.4980 0.5229 0.4990 8.9039 0.5344 8.8587 0.5149 8.8923 0.5281 8.9242 0.5346 0.5292 8.8952 0.5268 0.5243 8.9255 0.5350 0.5270 0.5150 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8879 0.4754 0.4769 0.5077 0.4607 0.4730 -0.8884 0.4780 -0.9063 0.5020 0.4771 0.5010 -0.9039 0.4656 -0.8587 0.4851 -0.8923 0.4719 -0.9242 0.4654 0.4708 -0.8952 0.4732 0.4757 -0.9255 0.4650 0.4730 0.4850 1.7081 0.7925 0.7587 0.7695 0.7754 0.7624 1.7042 0.7579 1.6775 0.7747 0.7904 0.7754 1.6461 0.8041 1.7190 0.7495 1.6932 0.7956 1.6484 0.8044 0.8016 1.6994 0.8001 0.7596 1.6478 0.8047 0.7997 0.7495 1.7081 0.7925 0.7587 0.7695 0.7754 0.7624 1.7042 0.7579 1.6775 0.7747 0.7904 0.7754 1.6461 0.8041 1.7190 0.7495 1.6932 0.7956 1.6484 0.8044 0.8016 1.6994 0.8001 0.7596 1.6478 0.8047 0.7997 0.7495 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6538 0.7563 0.1263 0.1365 0.1342 0.5640 0.2046 0.7687 0.7600 0.7561 0.6523 0.1290 0.5237 0.5192 0.2506 0.1348 0.2556 0.6780 0.1693 0.7502 0.7502 0.6621 0.1199 0.1196 0.6831 0.6651 0.6284 0.7573 0.1412 0.6842 0.6580 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011015889 -686.976173014040 -1.21891 0.81045 -0.40846 -0.73135 0.21971 -0.51164 -0.39812 0.32118 -0.07694 0.65919 1.67554 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3542,1.1567,.5241;-2.545,.2548,.1895;-3.182,1.4884,.8869;2.6086,.8384,.9015;-.1371,2.3199,-1.3542;-.408,-3.0238,1.5185;-2.4037,-1.3798,-.5161;-3.1734,-1.8782,-.8087;1.7162,.8659,.416;.9553,.77,1.1187;-1.8943,-1.1597,-1.3253;1.6418,.0138,-.1805;-1.0019,2.0888,-1.7088;-1.5396,1.8869,-.9174;3.9661,.7598,1.6561;4.0901,1.5702,2.1646;-.3134,-2.1673,1.0901;-1.1285,-2.0371,.5641;-.1652,.4663,2.0386;-.2279,-.5027,1.9235;-.9749,.8044,1.5973;-.7026,-.4793,-2.4606;-.7941,.4898,-2.2854;-.7771,-.5926,-3.4135;1.4093,-1.2361,-.9234;.9207,-1.7513,-.2514;.7195,-.9998,-1.5845;4.6782,.7748,1.0058; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.8905860854 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.581e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.084 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3542,1.1567,.5241;-2.545,.2548,.1895;-3.182,1.4884,.8869;2.6086,.8384,.9015;-.1371,2.3199,-1.3542;-.408,-3.0238,1.5185;-2.4037,-1.3798,-.5161;-3.1734,-1.8782,-.8087;1.7162,.8659,.416;.9553,.77,1.1187;-1.8943,-1.1597,-1.3253;1.6418,.0138,-.1805;-1.0019,2.0888,-1.7088;-1.5396,1.8869,-.9174;3.9661,.7598,1.6561;4.0901,1.5702,2.1646;-.3134,-2.1673,1.0901;-1.1285,-2.0371,.5641;-.1652,.4663,2.0386;-.2279,-.5027,1.9235;-.9749,.8044,1.5973;-.7026,-.4793,-2.4606;-.7941,.4898,-2.2854;-.7771,-.5926,-3.4135;1.4093,-1.2361,-.9234;.9207,-1.7513,-.2514;.7195,-.9998,-1.5845;4.6782,.7748,1.0058; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2004 GEPOL Volume 1052.3799 GEPOL Surface-area 830.0523 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04808405 622.89058609 -1309.93867014 -2174.10242182 864.16375168 -0.13310321 -1369.64276579 682.59468174 2.00652423 45.000057387728 45.000057387728 90.000114775457 -45.130178280109 -4.028233427282 -49.158411707390 0 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4551 -530.9732 -530.5864 -530.5815 -530.5179 -530.4598 -530.4434 -530.4342 -530.2845 -31.9456 -30.9104 -30.8130 -30.6017 -30.4769 -30.3301 -30.2157 -30.0940 -29.8455 -17.2581 -16.9587 -16.7616 -16.4686 -16.4542 -16.3595 -16.1358 -16.0534 -16.0134 -15.9275 -13.8533 -13.4518 -13.1204 -12.9308 -12.6888 -12.3334 -12.2312 -12.1617 -11.5808 -10.9065 -10.5241 -10.4241 -10.3757 -10.3725 -10.3104 -10.2952 -10.1781 2.6273 3.6600 4.0909 4.3210 4.5673 5.2964 5.9410 6.0599 6.4039 7.2493 7.8686 8.1783 8.4234 8.6776 8.8447 8.9794 9.4672 10.0350 10.1147 20.5011 21.0704 21.8618 22.8239 23.0682 23.1139 23.6954 23.8084 24.2856 24.3802 24.5054 25.1841 25.3902 25.6309 25.9175 26.2112 26.3220 26.9783 27.0293 27.4403 27.8721 28.8444 29.0555 29.1549 29.5179 30.1288 30.3469 30.6426 31.1008 31.3724 31.4475 31.5590 32.0618 32.4084 32.6110 32.8919 33.4264 34.0519 34.7596 35.4929 35.9852 37.1451 37.4441 37.9735 38.8468 39.3696 45.1832 46.7358 46.8184 47.5266 47.7012 47.8673 47.9276 47.9440 48.0025 48.0390 48.0858 48.1213 48.2189 48.3172 48.3662 48.4191 48.4900 48.5427 48.5756 48.6282 48.7139 48.9411 49.3809 49.6390 49.9050 50.6504 51.0730 52.2821 52.9080 53.0703 53.1698 53.8990 54.1073 54.4963 55.0240 64.9115 67.4200 68.0471 68.7293 68.8538 69.3267 69.5843 69.9972 72.1216 72.2457 73.2851 73.4950 73.8802 73.9840 74.1986 74.3260 75.0836 77.7284 78.8800 685.3324 688.8163 691.0655 692.1316 693.0639 693.8634 695.2977 695.6895 698.4236 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.887923 0.475378 0.476874 0.507568 0.460697 0.473041 -0.888482 0.477937 -0.906297 0.502004 0.477113 0.500967 -0.903925 0.465557 -0.858515 0.484875 -0.892336 0.471938 -0.924146 0.465468 0.470829 -0.895163 0.473195 0.475785 -0.925498 0.465023 0.473095 0.484943 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8879 0.5246 0.5231 0.4924 0.5393 0.5270 8.8885 0.5221 8.9063 0.4980 0.5229 0.4990 8.9039 0.5344 8.8585 0.5151 8.8923 0.5281 8.9241 0.5345 0.5292 8.8952 0.5268 0.5242 8.9255 0.5350 0.5269 0.5151 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8879 0.4754 0.4769 0.5076 0.4607 0.4730 -0.8885 0.4779 -0.9063 0.5020 0.4771 0.5010 -0.9039 0.4656 -0.8585 0.4849 -0.8923 0.4719 -0.9241 0.4655 0.4708 -0.8952 0.4732 0.4758 -0.9255 0.4650 0.4731 0.4849 1.7081 0.7925 0.7587 0.7697 0.7756 0.7624 1.7040 0.7579 1.6775 0.7746 0.7904 0.7754 1.6461 0.8041 1.7192 0.7497 1.6933 0.7956 1.6485 0.8044 0.8016 1.6996 0.8001 0.7595 1.6479 0.8047 0.7997 0.7496 1.7081 0.7925 0.7587 0.7697 0.7756 0.7624 1.7040 0.7579 1.6775 0.7746 0.7904 0.7754 1.6461 0.8041 1.7192 0.7497 1.6933 0.7956 1.6485 0.8044 0.8016 1.6996 0.8001 0.7595 1.6478 0.8047 0.7997 0.7496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6537 0.7563 0.1263 0.1365 0.1343 0.5643 0.2045 0.7687 0.7600 0.7562 0.6518 0.1290 0.5235 0.5189 0.2508 0.1352 0.2558 0.6780 0.1693 0.7504 0.7503 0.6621 0.1199 0.1197 0.6831 0.6650 0.6283 0.7572 0.1412 0.6840 0.6580 0 1 0 2 0 13 0 20 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 17 8 9 8 11 9 18 10 21 11 24 12 13 12 22 14 15 14 27 16 17 16 19 16 25 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011023735 -686.976182565092 -1.22907 0.80795 -0.42112 -0.73807 0.21783 -0.52024 -0.40985 0.31915 -0.09070 0.67544 1.71682 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3542,1.1567,.5241;-2.545,.2548,.1895;-3.182,1.4884,.8869;2.6086,.8384,.9015;-.1371,2.3199,-1.3542;-.408,-3.0238,1.5185;-2.4037,-1.3798,-.5161;-3.1734,-1.8782,-.8087;1.7162,.8659,.416;.9553,.77,1.1187;-1.8943,-1.1597,-1.3253;1.6418,.0138,-.1805;-1.0019,2.0888,-1.7088;-1.5396,1.8869,-.9174;3.9661,.7598,1.6561;4.0901,1.5702,2.1646;-.3134,-2.1673,1.0901;-1.1285,-2.0371,.5641;-.1652,.4663,2.0386;-.2279,-.5027,1.9235;-.9749,.8044,1.5973;-.7026,-.4793,-2.4606;-.7941,.4898,-2.2854;-.7771,-.5926,-3.4135;1.4093,-1.2361,-.9234;.9207,-1.7513,-.2514;.7195,-.9998,-1.5845;4.6782,.7748,1.0058; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.8905860854 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.581e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3542,1.1567,.5241;-2.545,.2548,.1895;-3.182,1.4884,.8869;2.6086,.8384,.9015;-.1371,2.3199,-1.3542;-.408,-3.0238,1.5185;-2.4037,-1.3798,-.5161;-3.1734,-1.8782,-.8087;1.7162,.8659,.416;.9553,.77,1.1187;-1.8943,-1.1597,-1.3253;1.6418,.0138,-.1805;-1.0019,2.0888,-1.7088;-1.5396,1.8869,-.9174;3.9661,.7598,1.6561;4.0901,1.5702,2.1646;-.3134,-2.1673,1.0901;-1.1285,-2.0371,.5641;-.1652,.4663,2.0386;-.2279,-.5027,1.9235;-.9749,.8044,1.5973;-.7026,-.4793,-2.4606;-.7941,.4898,-2.2854;-.7771,-.5926,-3.4135;1.4093,-1.2361,-.9234;.9207,-1.7513,-.2514;.7195,-.9998,-1.5845;4.6782,.7748,1.0058; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2004 GEPOL Volume 1052.3799 GEPOL Surface-area 830.0523 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04808251 622.89058609 -1309.93866859 -2174.10275601 864.16408742 -0.13307373 -1369.64245008 682.59436757 2.00652469 45.000057350608 45.000057350608 90.000114701217 -45.130229330966 -4.028238440511 -49.158467771477 0 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4615 -530.9696 -530.5956 -530.5807 -530.5097 -530.4609 -530.4393 -530.4250 -530.2867 -31.9463 -30.9087 -30.8123 -30.5999 -30.4774 -30.3312 -30.2140 -30.0938 -29.8450 -17.2581 -16.9593 -16.7624 -16.4664 -16.4536 -16.3586 -16.1354 -16.0521 -16.0140 -15.9276 -13.8525 -13.4514 -13.1191 -12.9303 -12.6895 -12.3339 -12.2301 -12.1613 -11.5805 -10.9047 -10.5252 -10.4231 -10.3740 -10.3709 -10.3098 -10.2957 -10.1785 2.6274 3.6615 4.0909 4.3214 4.5670 5.2961 5.9412 6.0613 6.4045 7.2493 7.8687 8.1780 8.4240 8.6780 8.8447 8.9792 9.4681 10.0355 10.1149 20.5018 21.0705 21.8621 22.8240 23.0687 23.1140 23.6960 23.8084 24.2866 24.3807 24.5059 25.1841 25.3906 25.6313 25.9187 26.2113 26.3224 26.9795 27.0296 27.4404 27.8721 28.8450 29.0556 29.1551 29.5177 30.1282 30.3478 30.6426 31.1008 31.3717 31.4486 31.5600 32.0623 32.4092 32.6115 32.8921 33.4259 34.0519 34.7600 35.4925 35.9858 37.1456 37.4441 37.9741 38.8472 39.3695 45.1832 46.7357 46.8176 47.5281 47.7015 47.8690 47.9288 47.9450 48.0021 48.0393 48.0860 48.1221 48.2191 48.3173 48.3676 48.4187 48.4902 48.5432 48.5766 48.6278 48.7152 48.9411 49.3819 49.6388 49.9048 50.6498 51.0738 52.2822 52.9085 53.0709 53.1706 53.8995 54.1077 54.4968 55.0237 64.9136 67.4199 68.0470 68.7296 68.8545 69.3268 69.5847 69.9977 72.1238 72.2449 73.2847 73.4951 73.8801 73.9837 74.1998 74.3267 75.0852 77.7288 78.8799 685.3325 688.8181 691.0651 692.1350 693.0610 693.8637 695.3010 695.6922 698.4216 1.0000000 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.887926 0.475381 0.476866 0.507513 0.460681 0.473062 -0.888620 0.477939 -0.906374 0.501998 0.477201 0.501000 -0.903960 0.465583 -0.858372 0.484814 -0.892354 0.471970 -0.924116 0.465470 0.470827 -0.895155 0.473225 0.475812 -0.925480 0.465031 0.473107 0.484878 0 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8879 0.5246 0.5231 0.4925 0.5393 0.5269 8.8886 0.5221 8.9064 0.4980 0.5228 0.4990 8.9040 0.5344 8.8584 0.5152 8.8924 0.5280 8.9241 0.5345 0.5292 8.8952 0.5268 0.5242 8.9255 0.5350 0.5269 0.5151 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8879 0.4754 0.4769 0.5075 0.4607 0.4731 -0.8886 0.4779 -0.9064 0.5020 0.4772 0.5010 -0.9040 0.4656 -0.8584 0.4848 -0.8924 0.4720 -0.9241 0.4655 0.4708 -0.8952 0.4732 0.4758 -0.9255 0.4650 0.4731 0.4849 1.7081 0.7926 0.7587 0.7698 0.7756 0.7624 1.7039 0.7579 1.6774 0.7746 0.7903 0.7753 1.6460 0.8041 1.7193 0.7497 1.6933 0.7956 1.6485 0.8044 0.8016 1.6996 0.8000 0.7595 1.6479 0.8047 0.7997 0.7496 1.7081 0.7926 0.7587 0.7698 0.7756 0.7624 1.7039 0.7579 1.6774 0.7746 0.7903 0.7753 1.6460 0.8041 1.7193 0.7497 1.6933 0.7956 1.6485 0.8044 0.8016 1.6996 0.8000 0.7595 1.6479 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