Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0644,-.32,1.259;1.761,.7255,1.9137;.9009,.0151,-.0855;1.8422,-1.492,1.3504;-.2582,-.5127,1.8369;-.2046,-.7772,2.7587;-1.3921,.8687,1.536;-.1838,-2.4306,-3.0104;-1.9849,1.5477,1.15;-1.2242,2.2439,.1662;-1.7941,-2.0966,-.0806;-1.2683,-1.7574,.6609;-2.6341,1.0391,.6218;-1.1717,-2.1323,-.8307;-.0461,-1.8366,-2.27;.8515,-2.0463,-1.9156;1.7623,2.9075,.1882;1.8292,2.2579,.9097;2.3876,2.5974,-.4714;-3.2574,-.0509,-.6876;-2.7814,-.9014,-.449;-4.1845,-.2642,-.8071;-1.1772,.8438,-2.3683;-2.0378,.553,-2.0155;-.6272,.0413,-2.3551;-.6749,2.6365,-.65;.289,2.7557,-.3663;-.7617,1.9289,-1.3952;2.3392,-2.5088,-1.224;3.0338,-1.9043,-1.493;2.2036,-2.3139,-.2834; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.7285316161 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.048e-02 Time for diagonalization 0.020 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 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0644,-.32,1.259;1.761,.7255,1.9137;.9009,.0151,-.0855;1.8422,-1.492,1.3504;-.2582,-.5127,1.8369;-.2046,-.7772,2.7587;-1.3921,.8687,1.536;-.1838,-2.4306,-3.0104;-1.9849,1.5477,1.15;-1.2242,2.2439,.1662;-1.7941,-2.0966,-.0806;-1.2683,-1.7574,.6609;-2.6341,1.0391,.6218;-1.1717,-2.1323,-.8307;-.0461,-1.8366,-2.27;.8515,-2.0463,-1.9156;1.7623,2.9075,.1882;1.8292,2.2579,.9097;2.3876,2.5974,-.4714;-3.2574,-.0509,-.6876;-2.7814,-.9014,-.449;-4.1845,-.2642,-.8071;-1.1772,.8438,-2.3683;-2.0378,.553,-2.0155;-.6272,.0413,-2.3551;-.6749,2.6365,-.65;.289,2.7557,-.3663;-.7617,1.9289,-1.3952;2.3392,-2.5088,-1.224;3.0338,-1.9043,-1.493;2.2036,-2.3139,-.2834; -1010.56587340 1116.72853162 -2127.29440501 -3626.56249862 1499.26809360 -2014.94444523 1004.37857184 2.00616033 60.999887128916 60.999887128916 121.999774257833 -64.252944032902 -5.534322556942 -69.787266589843 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4628 -681.4459 -681.3904 -531.6127 -531.0759 -530.7194 -530.7007 -530.6830 -530.6064 -530.5877 -530.3264 -530.1693 -191.8271 -35.3998 -34.0925 -34.0849 -32.1283 -31.0416 -30.9216 -30.8006 -30.6275 -30.4249 -30.3287 -30.0837 -29.8379 -17.6738 -17.2531 -17.1944 -16.8215 -16.8039 -16.6564 -16.5033 -16.3787 -16.2615 -16.0903 -15.7439 -15.0310 -14.9000 -13.9054 -13.5044 -13.3573 -13.1237 -13.0740 -12.8239 -12.4828 -12.4615 -12.3295 -12.2007 -11.9129 -11.7583 -11.6699 -11.3342 -11.0176 -10.8147 -10.5677 -10.5607 -10.4643 -10.4378 -10.4243 -10.0759 -10.0164 2.4007 3.2304 3.3036 3.7690 3.9953 5.0526 5.5980 5.7024 6.2118 6.7522 7.0928 7.4989 8.0355 8.2216 8.3134 8.6826 9.2061 9.4020 9.6065 9.7319 9.9415 11.1372 12.7557 13.4010 13.7822 15.3972 20.1511 21.2319 22.4190 22.5396 23.0589 23.3353 23.4128 23.5234 23.8338 24.2464 24.4557 24.8251 25.1418 25.4198 25.5849 25.7425 26.0989 26.3995 26.6287 27.0249 27.4659 27.7278 27.9656 28.4605 28.8705 29.2729 29.4940 30.0095 30.2845 30.6345 30.8601 31.1566 31.3086 31.7078 31.9176 32.2172 32.5405 32.6811 32.9170 33.1441 33.3827 33.5578 33.7427 34.2673 34.6772 34.7431 35.3331 35.4998 35.9632 36.2138 36.9337 37.1979 37.6519 38.0047 38.1096 38.4303 38.4966 39.8480 40.0739 40.5353 41.4630 41.9865 45.6201 46.2022 46.5662 46.6158 46.7857 47.2758 47.4920 47.6079 47.7557 47.8532 47.8619 47.8920 48.0501 48.0975 48.1844 48.2719 48.2918 48.4062 48.4654 48.5409 48.6791 48.9174 49.1590 49.2288 49.3220 49.5200 49.8530 50.1585 50.5647 50.7225 50.9978 51.7764 52.1585 52.7378 53.3849 53.5334 53.7072 53.9320 54.5792 55.2144 56.3399 56.9079 62.9836 66.3186 66.8895 67.0377 67.2381 67.4104 67.7936 68.5171 68.6811 69.5547 70.0962 71.6386 72.8113 73.0028 73.1003 73.7142 73.9607 73.9962 74.6407 75.0172 75.9899 76.6852 78.9505 84.4217 88.0189 89.3035 89.4095 270.7208 687.1193 689.6182 691.0193 693.0381 693.3114 694.0485 695.3092 695.9663 698.3373 890.8915 891.0985 899.5748 -0.0000000 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.703967 -0.404398 -0.414561 -0.399376 -0.748046 0.443604 0.474510 0.428910 -0.896567 0.495314 -0.895563 0.461409 0.457859 0.451000 -0.878377 0.470870 -0.846604 0.480235 0.436793 -0.892744 0.464790 0.432707 -0.888817 0.452505 0.463399 -0.892069 0.494999 0.494989 -0.851725 0.428123 0.472866 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2960 9.4044 9.4146 9.3994 8.7480 0.5564 0.5255 0.5711 8.8966 0.5047 8.8956 0.5386 0.5421 0.5490 8.8784 0.5291 8.8466 0.5198 0.5632 8.8927 0.5352 0.5673 8.8888 0.5475 0.5366 8.8921 0.5050 0.5050 8.8517 0.5719 0.5271 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7040 -0.4044 -0.4146 -0.3994 -0.7480 0.4436 0.4745 0.4289 -0.8966 0.4953 -0.8956 0.4614 0.4579 0.4510 -0.8784 0.4709 -0.8466 0.4802 0.4368 -0.8927 0.4648 0.4327 -0.8888 0.4525 0.4634 -0.8921 0.4950 0.4950 -0.8517 0.4281 0.4729 3.6559 1.0131 0.9832 1.0189 1.8930 0.7819 0.7951 0.7969 1.6815 0.7771 1.6636 0.8005 0.8127 0.8171 1.6834 0.8044 1.7217 0.7857 0.7912 1.6701 0.8093 0.7960 1.6806 0.8134 0.8035 1.6901 0.7868 0.7829 1.6973 0.7975 0.7913 3.6559 1.0131 0.9832 1.0189 1.8930 0.7819 0.7951 0.7969 1.6815 0.7771 1.6636 0.8005 0.8127 0.8171 1.6834 0.8044 1.7217 0.7857 0.7912 1.6701 0.8093 0.7960 1.6806 0.8134 0.8035 1.6901 0.7868 0.7829 1.6973 0.7975 0.7913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8760 0.9086 0.8897 0.8641 0.7729 0.1259 0.6640 0.7948 0.2739 0.6796 0.5030 0.7065 0.6925 0.2069 0.1306 0.1227 0.6345 0.1639 0.6805 0.7898 0.2078 0.5973 0.7915 0.1120 0.6997 0.7019 0.2317 0.5734 0.5449 0.7983 0.6945 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 13 14 14 15 15 28 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013851783 -1010.463509908408 -12.89308 12.62513 -0.26795 0.90696 -1.45330 -0.54634 -12.12776 11.03831 -1.08945 1.24787 3.17184 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0674,-.3206,1.2602;1.7643,.7229,1.9171;.9068,.0161,-.0843;1.8432,-1.4942,1.3522;-.2572,-.5121,1.8353;-.2051,-.7772,2.757;-1.3906,.8714,1.5351;-.1856,-2.4333,-3.0113;-1.9848,1.55,1.1505;-1.2275,2.2463,.1644;-1.795,-2.0985,-.08;-1.2683,-1.7588,.6606;-2.6336,1.0409,.6225;-1.1733,-2.1352,-.8304;-.047,-1.84,-2.2708;.8505,-2.0498,-1.9166;1.7564,2.909,.1922;1.8283,2.2543,.9083;2.3893,2.612,-.4665;-3.2568,-.0506,-.6867;-2.7814,-.9011,-.4477;-4.1841,-.2628,-.8062;-1.1754,.8438,-2.3698;-2.0357,.553,-2.0169;-.6249,.0419,-2.3555;-.6773,2.6379,-.6518;.2862,2.7566,-.3677;-.7631,1.93,-1.3965;2.3381,-2.5116,-1.2248;3.0328,-1.9074,-1.4945;2.2037,-2.3156,-.2845; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.2797261457 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.050e-02 Time for diagonalization 0.019 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0674,-.3206,1.2602;1.7643,.7229,1.9171;.9068,.0161,-.0843;1.8432,-1.4942,1.3522;-.2572,-.5121,1.8353;-.2051,-.7772,2.757;-1.3906,.8714,1.5351;-.1856,-2.4333,-3.0113;-1.9848,1.55,1.1505;-1.2275,2.2463,.1644;-1.795,-2.0985,-.08;-1.2683,-1.7588,.6606;-2.6336,1.0409,.6225;-1.1733,-2.1352,-.8304;-.047,-1.84,-2.2708;.8505,-2.0498,-1.9166;1.7564,2.909,.1922;1.8283,2.2543,.9083;2.3893,2.612,-.4665;-3.2568,-.0506,-.6867;-2.7814,-.9011,-.4477;-4.1841,-.2628,-.8062;-1.1754,.8438,-2.3698;-2.0357,.553,-2.0169;-.6249,.0419,-2.3555;-.6773,2.6379,-.6518;.2862,2.7566,-.3677;-.7631,1.93,-1.3965;2.3381,-2.5116,-1.2248;3.0328,-1.9074,-1.4945;2.2037,-2.3156,-.2845; -1010.56573944 1116.27972615 -2126.84546558 -3625.67067401 1498.82520843 -2014.94542935 1004.37968991 2.00615907 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H O H H H O H O H H O H H O H H O H H O H H 4.2956 9.4042 9.4146 9.3996 8.7483 0.5565 0.5255 0.5711 8.8964 0.5047 8.8954 0.5387 0.5422 0.5491 8.8785 0.5292 8.8469 0.5196 0.5633 8.8928 0.5352 0.5673 8.8885 0.5476 0.5366 8.8921 0.5048 0.5050 8.8516 0.5719 0.5272 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7044 -0.4042 -0.4146 -0.3996 -0.7483 0.4435 0.4745 0.4289 -0.8964 0.4953 -0.8954 0.4613 0.4578 0.4509 -0.8785 0.4708 -0.8469 0.4804 0.4367 -0.8928 0.4648 0.4327 -0.8885 0.4524 0.4634 -0.8921 0.4952 0.4950 -0.8516 0.4281 0.4728 3.6554 1.0134 0.9831 1.0186 1.8927 0.7820 0.7951 0.7970 1.6818 0.7772 1.6637 0.8006 0.8127 0.8172 1.6831 0.8044 1.7210 0.7855 0.7912 1.6699 0.8094 0.7960 1.6810 0.8134 0.8035 1.6901 0.7865 0.7829 1.6973 0.7974 0.7913 3.6554 1.0134 0.9831 1.0186 1.8927 0.7820 0.7951 0.7970 1.6818 0.7772 1.6637 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0716,-.3222,1.2594;1.7702,.7189,1.9171;.9142,.015,-.0855;1.8439,-1.4983,1.3531;-.2553,-.51,1.8321;-.2044,-.7748,2.754;-1.39,.8755,1.5351;-.189,-2.4378,-3.012;-1.9855,1.5532,1.1508;-1.2276,2.2479,.1645;-1.7961,-2.1009,-.0782;-1.2675,-1.7602,.6604;-2.6343,1.0424,.6245;-1.1759,-2.1402,-.8295;-.0482,-1.8454,-2.2711;.849,-2.0571,-1.9176;1.7493,2.9158,.1988;1.8203,2.2547,.9092;2.3915,2.6321,-.4568;-3.2556,-.0497,-.685;-2.7812,-.9012,-.4488;-4.1832,-.2602,-.8046;-1.1724,.8436,-2.371;-2.033,.5513,-2.0204;-.6213,.0423,-2.3573;-.6801,2.6403,-.6532;.283,2.7616,-.3687;-.7628,1.9313,-1.3968;2.3372,-2.5174,-1.2264;3.0308,-1.9119,-1.496;2.203,-2.3214,-.2863; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.6457404073 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.052e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H H H O H O H H O H H O H H O H H O H H 4.2953 9.4039 9.4146 9.3999 8.7485 0.5567 0.5257 0.5713 8.8962 0.5048 8.8953 0.5388 0.5421 0.5493 8.8786 0.5293 8.8473 0.5194 0.5631 8.8927 0.5353 0.5674 8.8881 0.5476 0.5367 8.8919 0.5048 0.5050 8.8515 0.5718 0.5273 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7047 -0.4039 -0.4146 -0.3999 -0.7485 0.4433 0.4743 0.4287 -0.8962 0.4952 -0.8953 0.4612 0.4579 0.4507 -0.8786 0.4707 -0.8473 0.4806 0.4369 -0.8927 0.4647 0.4326 -0.8881 0.4524 0.4633 -0.8919 0.4952 0.4950 -0.8515 0.4282 0.4727 3.6552 1.0137 0.9830 1.0181 1.8925 0.7821 0.7953 0.7971 1.6821 0.7772 1.6638 0.8006 0.8126 0.8173 1.6826 0.8045 1.7204 0.7854 0.7911 1.6698 0.8095 0.7960 1.6813 0.8133 0.8034 1.6903 0.7865 0.7829 1.6975 0.7974 0.7913 3.6552 1.0137 0.9830 1.0181 1.8925 0.7821 0.7953 0.7971 1.6821 0.7772 1.6638 0.8006 0.8126 0.8173 1.6826 0.8045 1.7204 0.7854 0.7911 1.6698 0.8095 0.7960 1.6813 0.8133 0.8034 1.6903 0.7865 0.7829 1.6975 0.7974 0.7913 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8768 0.9090 0.8893 0.8636 0.7732 0.1257 0.6644 0.7950 0.2743 0.6797 0.5027 0.7068 0.6931 0.2065 0.1306 0.1224 0.6348 0.1638 0.6799 0.7899 0.2074 0.5980 0.7915 0.1111 0.7005 0.7027 0.2312 0.5736 0.5455 0.7982 0.6951 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 13 14 14 15 15 28 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013822245 -1010.463541574339 -12.95223 12.68522 -0.26701 0.95062 -1.46841 -0.51779 -12.14956 11.04301 -1.10654 1.25054 3.17861 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0763,-.3242,1.2555;1.7771,.7142,1.914;.9222,.0135,-.0896;1.844,-1.5033,1.3513;-.2524,-.5074,1.827;-.2021,-.7716,2.7492;-1.3877,.8797,1.5328;-.1929,-2.4458,-3.0131;-1.9851,1.5567,1.1504;-1.2336,2.2525,.1609;-1.7975,-2.1039,-.0763;-1.2667,-1.7615,.6601;-2.6337,1.0445,.625;-1.1789,-2.1456,-.8287;-.0502,-1.8541,-2.2721;.8468,-2.0675,-1.9188;1.7389,2.9271,.2116;1.8128,2.2578,.9142;2.3946,2.6656,-.4404;-3.2538,-.049,-.6849;-2.7822,-.8995,-.4408;-4.1821,-.2577,-.802;-1.1669,.8422,-2.3731;-2.0281,.5506,-2.0243;-.6159,.041,-2.3563;-.6832,2.6433,-.6559;.2789,2.7647,-.3671;-.7622,1.9337,-1.399;2.3358,-2.5274,-1.2288;3.0269,-1.919,-1.4985;2.2017,-2.3321,-.2885; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1114.9393144302 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.053e-02 Time for diagonalization 0.019 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 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0763,-.3242,1.2555;1.7771,.7142,1.914;.9222,.0135,-.0896;1.844,-1.5033,1.3513;-.2524,-.5074,1.827;-.2021,-.7716,2.7492;-1.3877,.8797,1.5328;-.1929,-2.4458,-3.0131;-1.9851,1.5567,1.1504;-1.2336,2.2525,.1609;-1.7975,-2.1039,-.0763;-1.2667,-1.7615,.6601;-2.6337,1.0445,.625;-1.1789,-2.1456,-.8287;-.0502,-1.8541,-2.2721;.8468,-2.0675,-1.9188;1.7389,2.9271,.2116;1.8128,2.2578,.9142;2.3946,2.6656,-.4404;-3.2538,-.049,-.6849;-2.7822,-.8995,-.4408;-4.1821,-.2577,-.802;-1.1669,.8422,-2.3731;-2.0281,.5506,-2.0243;-.6159,.041,-2.3563;-.6832,2.6433,-.6559;.2789,2.7647,-.3671;-.7622,1.9337,-1.399;2.3358,-2.5274,-1.2288;3.0269,-1.919,-1.4985;2.2017,-2.3321,-.2885; -1010.56531608 1114.93931443 -2125.50463051 -3623.01062071 1497.50599020 -2014.94054253 1004.37522645 2.00616312 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-11.6612 -11.3199 -11.0054 -10.8279 -10.5713 -10.5471 -10.4727 -10.4317 -10.4271 -10.0610 -10.0063 2.3990 3.2171 3.3010 3.7708 4.0050 5.0368 5.5995 5.6925 6.2098 6.7407 7.0793 7.4812 8.0260 8.2058 8.2861 8.6800 9.2039 9.4058 9.5988 9.7319 9.9431 11.1462 12.7322 13.4201 13.8327 15.4107 20.1422 21.2371 22.4237 22.5663 23.0631 23.3159 23.4249 23.5261 23.8772 24.2685 24.4667 24.8436 25.1479 25.4205 25.6127 25.7559 26.1015 26.4007 26.6484 27.0364 27.4795 27.7339 27.9462 28.4385 28.8646 29.2643 29.4588 30.0092 30.2977 30.6850 30.8531 31.1615 31.3385 31.7010 31.8952 32.2229 32.5164 32.6784 32.9228 33.1238 33.3882 33.5130 33.7206 34.2216 34.6494 34.7296 35.3239 35.4604 35.9153 36.2070 36.9159 37.1421 37.5578 37.9815 38.0609 38.4101 38.4636 39.8491 40.0729 40.5251 41.4566 42.0035 45.6191 46.2103 46.5680 46.6213 46.7693 47.2939 47.4885 47.6189 47.7527 47.8483 47.8622 47.8771 48.0423 48.1089 48.1853 48.2846 48.3022 48.3991 48.4614 48.5338 48.6932 48.9269 49.1729 49.2319 49.3232 49.5217 49.8806 50.1487 50.5624 50.7105 50.9988 51.7619 52.1505 52.7367 53.3827 53.5183 53.7089 53.9128 54.5787 55.1988 56.3456 56.8935 62.9324 66.3525 66.8781 66.9501 67.2673 67.3631 67.8256 68.4737 68.6507 69.5566 70.0732 71.6351 72.7716 72.9567 73.0544 73.6641 73.9309 73.9472 74.5861 75.0336 75.9360 76.6672 78.9743 84.4103 88.0338 89.3335 89.3921 270.7125 687.1218 689.6066 690.9914 692.9926 693.2740 694.0419 695.2869 695.9273 698.3093 890.9175 891.1011 899.5695 0.0000000 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.704861 -0.403652 -0.414448 -0.400135 -0.748780 0.443174 0.474165 0.428617 -0.895950 0.495106 -0.895170 0.460970 0.457761 0.450595 -0.878602 0.470492 -0.847704 0.480801 0.437111 -0.892640 0.464587 0.432594 -0.887619 0.452329 0.463361 -0.891808 0.495278 0.495087 -0.851279 0.428336 0.472565 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2951 9.4037 9.4144 9.4001 8.7488 0.5568 0.5258 0.5714 8.8959 0.5049 8.8952 0.5390 0.5422 0.5494 8.8786 0.5295 8.8477 0.5192 0.5629 8.8926 0.5354 0.5674 8.8876 0.5477 0.5366 8.8918 0.5047 0.5049 8.8513 0.5717 0.5274 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7049 -0.4037 -0.4144 -0.4001 -0.7488 0.4432 0.4742 0.4286 -0.8959 0.4951 -0.8952 0.4610 0.4578 0.4506 -0.8786 0.4705 -0.8477 0.4808 0.4371 -0.8926 0.4646 0.4326 -0.8876 0.4523 0.4634 -0.8918 0.4953 0.4951 -0.8513 0.4283 0.4726 3.6550 1.0141 0.9832 1.0177 1.8922 0.7822 0.7955 0.7972 1.6823 0.7772 1.6638 0.8008 0.8127 0.8175 1.6821 0.8047 1.7196 0.7852 0.7909 1.6696 0.8097 0.7961 1.6818 0.8132 0.8033 1.6904 0.7862 0.7829 1.6978 0.7973 0.7914 3.6550 1.0141 0.9832 1.0177 1.8922 0.7822 0.7955 0.7972 1.6823 0.7772 1.6638 0.8008 0.8127 0.8175 1.6821 0.8047 1.7196 0.7852 0.7909 1.6696 0.8097 0.7961 1.6818 0.8132 0.8033 1.6904 0.7862 0.7829 1.6978 0.7973 0.7914 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8772 0.9097 0.8893 0.8630 0.7733 0.1258 0.6645 0.7951 0.2746 0.6797 0.5026 0.7070 0.6934 0.2062 0.1308 0.1223 0.6351 0.1638 0.6796 0.7899 0.2072 0.5986 0.7916 0.1102 0.7013 0.7031 0.2308 0.5735 0.5459 0.7981 0.6956 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 13 14 14 15 15 28 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013803718 -1010.463547302786 -12.99308 12.72479 -0.26828 0.99192 -1.48311 -0.49119 -12.11628 11.01502 -1.10126 1.23532 3.13993 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0764,-.3238,1.2522;1.7774,.7144,1.911;.9218,.0145,-.0926;1.8434,-1.503,1.3476;-.2516,-.5065,1.8249;-.2005,-.7707,2.747;-1.3863,.8797,1.5309;-.1943,-2.4493,-3.0125;-1.9843,1.5571,1.1503;-1.2354,2.2532,.1597;-1.7977,-2.1037,-.0744;-1.2666,-1.7596,.661;-2.6329,1.0457,.6242;-1.1796,-2.1466,-.8272;-.0516,-1.8578,-2.2713;.8457,-2.0713,-1.9188;1.7356,2.9311,.2182;1.8151,2.2602,.9183;2.3948,2.6794,-.4336;-3.2543,-.0487,-.6823;-2.7812,-.9011,-.4482;-4.1824,-.2578,-.8004;-1.1653,.8408,-2.3732;-2.0263,.5503,-2.0229;-.6147,.0393,-2.3547;-.6832,2.6433,-.6565;.278,2.7665,-.3654;-.7604,1.9328,-1.3987;2.3351,-2.5321,-1.2294;3.0244,-1.9221,-1.4999;2.2013,-2.3369,-.289; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1114.9822607021 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.051e-02 Time for diagonalization 0.020 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 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.6602 -11.3189 -11.0029 -10.8267 -10.5690 -10.5471 -10.4695 -10.4320 -10.4278 -10.0595 -10.0042 2.4003 3.2173 3.3034 3.7733 4.0063 5.0369 5.6039 5.6976 6.2148 6.7444 7.0798 7.4795 8.0306 8.2069 8.2887 8.6847 9.2015 9.4082 9.6002 9.7334 9.9442 11.1483 12.7343 13.4217 13.8312 15.4096 20.1405 21.2436 22.4248 22.5686 23.0630 23.3135 23.4278 23.5279 23.8832 24.2722 24.4681 24.8477 25.1467 25.4222 25.6061 25.7584 26.1018 26.4012 26.6509 27.0403 27.4787 27.7364 27.9437 28.4437 28.8677 29.2581 29.4507 30.0100 30.2984 30.6907 30.8579 31.1681 31.3418 31.6982 31.8925 32.2279 32.5145 32.6863 32.9272 33.1194 33.3945 33.5122 33.7231 34.2220 34.6581 34.7338 35.3213 35.4537 35.9198 36.2221 36.9136 37.1351 37.5562 37.9852 38.0743 38.4117 38.4643 39.8512 40.0960 40.5338 41.4583 42.0030 45.6315 46.2117 46.5679 46.6243 46.7719 47.2937 47.4926 47.6184 47.7532 47.8502 47.8616 47.8769 48.0398 48.1105 48.1912 48.2838 48.3016 48.3999 48.4641 48.5379 48.6848 48.9284 49.1766 49.2315 49.3285 49.5217 49.8790 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H O H H H O H O H H O H H O H H O H H O H H 4.2953 9.4038 9.4142 9.4000 8.7487 0.5568 0.5257 0.5714 8.8961 0.5050 8.8953 0.5389 0.5420 0.5495 8.8786 0.5296 8.8479 0.5192 0.5629 8.8927 0.5355 0.5674 8.8873 0.5480 0.5367 8.8919 0.5045 0.5049 8.8512 0.5716 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7047 -0.4038 -0.4142 -0.4000 -0.7487 0.4432 0.4743 0.4286 -0.8961 0.4950 -0.8953 0.4611 0.4580 0.4505 -0.8786 0.4704 -0.8479 0.4808 0.4371 -0.8927 0.4645 0.4326 -0.8873 0.4520 0.4633 -0.8919 0.4955 0.4951 -0.8512 0.4284 0.4725 3.6551 1.0138 0.9836 1.0179 1.8923 0.7821 0.7954 0.7972 1.6823 0.7773 1.6638 0.8008 0.8125 0.8174 1.6820 0.8048 1.7192 0.7852 0.7909 1.6695 0.8098 0.7961 1.6820 0.8134 0.8033 1.6903 0.7860 0.7829 1.6979 0.7973 0.7914 3.6551 1.0138 0.9836 1.0179 1.8923 0.7821 0.7954 0.7972 1.6823 0.7773 1.6638 0.8008 0.8125 0.8174 1.6820 0.8048 1.7192 0.7852 0.7909 1.6695 0.8098 0.7961 1.6820 0.8134 0.8033 1.6903 0.7860 0.7829 1.6979 0.7973 0.7914 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8768 0.9101 0.8895 0.8628 0.7733 0.1259 0.6643 0.7951 0.2750 0.6795 0.5022 0.7067 0.6935 0.2064 0.1308 0.1223 0.6352 0.1638 0.6794 0.7899 0.2070 0.5986 0.7916 0.1101 0.7017 0.7032 0.2306 0.5735 0.5461 0.7981 0.6957 0 1 0 2 0 3 0 4 4 5 4 6 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 13 14 14 15 15 28 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013804688 -1010.463548841452 -12.98609 12.72649 -0.25960 0.99376 -1.47789 -0.48412 -12.09562 10.99033 -1.10529 1.23427 3.13728 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0736,-.3215,1.2505;1.7739,.7181,1.9092;.9166,.0168,-.0938;1.8429,-1.4989,1.3442;-.2528,-.5069,1.825;-.2006,-.7715,2.7468;-1.3879,.877,1.5307;-.1938,-2.4483,-3.011;-1.9854,1.5544,1.1488;-1.2293,2.2485,.1627;-1.7971,-2.1016,-.0751;-1.2668,-1.7585,.6613;-2.6334,1.0431,.6217;-1.1783,-2.1438,-.8274;-.0518,-1.8562,-2.2702;.8454,-2.0697,-1.9177;1.7392,2.9301,.2175;1.8191,2.261,.919;2.3936,2.6737,-.4357;-3.2551,-.0494,-.6846;-2.7816,-.9004,-.4453;-4.1831,-.26,-.8015;-1.1661,.8405,-2.3715;-2.0274,.5499,-2.0218;-.6161,.0385,-2.3547;-.6806,2.6414,-.6544;.2806,2.768,-.365;-.7579,1.9308,-1.3964;2.3349,-2.5312,-1.2286;3.0244,-1.9218,-1.5001;2.2015,-2.3349,-.2884; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.4939477645 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.050e-02 Time for diagonalization 0.020 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 0.034 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0746,-.3212,1.249;1.7756,.7181,1.9076;.9178,.0171,-.0953;1.8437,-1.4988,1.3427;-.2519,-.5062,1.8234;-.1998,-.7706,2.7453;-1.3877,.8768,1.5298;-.1959,-2.4507,-3.01;-1.9852,1.5541,1.1477;-1.2311,2.2496,.1614;-1.7975,-2.1016,-.0743;-1.2664,-1.7578,.6612;-2.6339,1.0426,.6215;-1.1793,-2.1451,-.8271;-.0528,-1.8583,-2.2695;.8442,-2.0729,-1.9173;1.738,2.9344,.2219;1.8159,2.261,.9199;2.3967,2.6842,-.4304;-3.2548,-.0494,-.6846;-2.7816,-.9005,-.4449;-4.1829,-.2596,-.8014;-1.1652,.8398,-2.3712;-2.027,.5492,-2.0228;-.6154,.0378,-2.3542;-.6795,2.6418,-.6544;.2814,2.7656,-.3631;-.7575,1.9322,-1.3972;2.3342,-2.5336,-1.2291;3.0234,-1.9242,-1.5012;2.2008,-2.3363,-.2891; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.4298579362 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.049e-02 Time for diagonalization 0.020 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 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.0746,-.3212,1.249;1.7756,.7181,1.9076;.9178,.0171,-.0953;1.8437,-1.4988,1.3427;-.2519,-.5062,1.8234;-.1998,-.7706,2.7453;-1.3877,.8768,1.5298;-.1959,-2.4507,-3.01;-1.9852,1.5541,1.1477;-1.2311,2.2496,.1614;-1.7975,-2.1016,-.0743;-1.2664,-1.7578,.6612;-2.6339,1.0426,.6215;-1.1793,-2.1451,-.8271;-.0528,-1.8583,-2.2695;.8442,-2.0729,-1.9173;1.738,2.9344,.2219;1.8159,2.261,.9199;2.3967,2.6842,-.4304;-3.2548,-.0494,-.6846;-2.7816,-.9005,-.4449;-4.1829,-.2596,-.8014;-1.1652,.8398,-2.3712;-2.027,.5492,-2.0228;-.6154,.0378,-2.3542;-.6795,2.6418,-.6544;.2814,2.7656,-.3631;-.7575,1.9322,-1.3972;2.3342,-2.5336,-1.2291;3.0234,-1.9242,-1.5012;2.2008,-2.3363,-.2891; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.4298579362 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.049e-02 Time for diagonalization 0.020 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 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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