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:1.3051,-.3659,1.0892;2.4588,.435,1.1238;.694,-.2102,-.1696;1.68,-1.7197,1.2338;.3294,.0316,2.0883;.7121,.0471,2.9695;-.653,1.5383,1.5496;.6066,-1.1089,-1.9334;-1.2564,2.1469,1.0839;-.6816,2.4722,-.2439;-1.9435,-1.6911,1.3953;-1.2297,-1.2057,1.8379;-2.0239,1.5908,.8481;-1.483,-2.3423,.8394;.0008,-1.4367,-2.6064;-.3545,-2.2346,-2.1996;2.2435,2.288,-1.1097;2.6251,1.7789,-1.8295;2.429,1.7738,-.3087;-3.0128,.2494,.0236;-2.6518,-.5483,.5053;-3.9661,.228,.1261;-1.6135,.7437,-2.3163;-2.232,.4896,-1.6021;-1.0906,-.065,-2.5229;-.3528,2.566,-1.225;.6463,2.4595,-1.2319;-.8349,1.7834,-1.7621;-.1886,-3.3138,-.172;-.0815,-4.2484,.0169;.5726,-2.8736,.2369; 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 1117.4386709952 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 2.056e-02 Time for diagonalization 0.018 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 0.027 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:1.3051,-.3659,1.0892;2.4588,.435,1.1238;.694,-.2102,-.1696;1.68,-1.7197,1.2338;.3294,.0316,2.0883;.7121,.0471,2.9695;-.653,1.5383,1.5496;.6066,-1.1089,-1.9334;-1.2564,2.1469,1.0839;-.6816,2.4722,-.2439;-1.9435,-1.6911,1.3953;-1.2297,-1.2057,1.8379;-2.0239,1.5908,.8481;-1.483,-2.3423,.8394;.0008,-1.4367,-2.6064;-.3545,-2.2346,-2.1996;2.2435,2.288,-1.1097;2.6251,1.7789,-1.8295;2.429,1.7738,-.3087;-3.0128,.2494,.0236;-2.6518,-.5483,.5053;-3.9661,.228,.1261;-1.6135,.7437,-2.3163;-2.232,.4896,-1.6021;-1.0906,-.065,-2.5229;-.3528,2.566,-1.225;.6463,2.4595,-1.2319;-.8349,1.7834,-1.7621;-.1886,-3.3138,-.172;-.0815,-4.2484,.0169;.5726,-2.8736,.2369; -1010.56391355 1117.43867100 -2128.00258455 -3627.63145300 1499.62886845 -2014.94916493 1004.38525137 2.00615169 61.000031520374 61.000031520374 122.000063040749 -64.252880288689 -5.531815215856 -69.784695504545 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 -681.7231 -681.6004 -681.5735 -531.5239 -531.1763 -531.0338 -530.7924 -530.5459 -530.4984 -530.4867 -530.3922 -530.3566 -191.9903 -35.5912 -34.3104 -34.2345 -32.0524 -31.1152 -31.0337 -30.8643 -30.6976 -30.4714 -30.2577 -30.1742 -29.9607 -17.6253 -17.4753 -17.1535 -16.9724 -16.9118 -16.7913 -16.5020 -16.3755 -16.1843 -16.0927 -15.8520 -15.2064 -15.0840 -13.8728 -13.5083 -13.3707 -13.2104 -13.0411 -12.9378 -12.6497 -12.5172 -12.5003 -12.2996 -12.0913 -11.9245 -11.8098 -11.5224 -11.1264 -10.8953 -10.7704 -10.6347 -10.4296 -10.4041 -10.2218 -10.1986 -10.1307 2.2353 3.0240 3.2092 3.6778 4.4082 5.1031 5.4910 5.7636 6.0677 6.2533 6.6005 7.1697 7.7521 8.0586 8.3606 8.8043 9.2735 9.4041 9.6030 9.8536 10.0918 10.8709 12.8315 13.1909 13.8516 15.2344 20.1106 21.2297 22.3312 22.7489 23.1228 23.3151 23.4734 23.4863 23.8498 24.2087 24.6090 24.7941 25.0048 25.3263 25.4804 25.8592 26.0161 26.3511 26.5731 26.6368 27.1419 27.4975 27.7840 28.0313 28.9073 29.2189 29.5511 29.8963 30.2998 30.3999 30.7015 31.0379 31.1842 31.6696 31.8947 32.1539 32.2302 32.3892 32.8871 33.0170 33.1987 33.5768 33.7891 34.0680 34.5143 34.9167 35.0353 35.2246 35.8102 36.1250 36.5535 36.6979 37.0872 37.5873 37.8907 38.0564 39.0692 39.7151 39.9989 40.7662 41.3674 42.0639 45.2284 46.1042 46.4074 46.5195 46.8031 47.0974 47.4391 47.5737 47.6331 47.6958 47.8160 47.8634 47.9999 48.0672 48.1328 48.1685 48.2595 48.4105 48.4638 48.6508 48.7664 48.9292 49.0615 49.3273 49.4816 49.5901 49.7207 50.1570 50.5205 50.8660 51.1377 51.5091 51.9419 52.6216 53.0970 53.4017 53.5652 53.8567 54.1711 54.8613 55.9867 56.8285 62.9527 65.7009 65.9803 66.2163 66.4196 67.4826 67.9224 68.2605 68.6431 69.3334 70.1360 71.6807 72.4520 72.6795 73.1094 73.3010 73.4516 73.8081 74.3165 74.5540 76.0346 77.0085 79.2874 84.3278 87.8648 89.0954 89.2667 270.4904 687.6947 688.8946 690.4454 691.6522 693.1423 694.3269 695.2060 695.4283 698.3827 890.5312 891.1827 899.3255 -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 0.711359 -0.394390 -0.423553 -0.402380 -0.744445 0.443377 0.470927 0.444845 -0.890405 0.492963 -0.888350 0.458341 0.451746 0.449198 -0.853399 0.440100 -0.845791 0.438518 0.477156 -0.888740 0.470930 0.434461 -0.903874 0.460175 0.463413 -0.893712 0.492599 0.495361 -0.865810 0.432983 0.466396 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 4.2886 9.3944 9.4236 9.4024 8.7444 0.5566 0.5291 0.5552 8.8904 0.5070 8.8883 0.5417 0.5483 0.5508 8.8534 0.5599 8.8458 0.5615 0.5228 8.8887 0.5291 0.5655 8.9039 0.5398 0.5366 8.8937 0.5074 0.5046 8.8658 0.5670 0.5336 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 0.7114 -0.3944 -0.4236 -0.4024 -0.7444 0.4434 0.4709 0.4448 -0.8904 0.4930 -0.8883 0.4583 0.4517 0.4492 -0.8534 0.4401 -0.8458 0.4385 0.4772 -0.8887 0.4709 0.4345 -0.9039 0.4602 0.4634 -0.8937 0.4926 0.4954 -0.8658 0.4330 0.4664 3.6416 1.0246 0.9794 1.0143 1.8930 0.7816 0.7959 0.8077 1.6849 0.7831 1.6715 0.8025 0.8161 0.8171 1.6939 0.8064 1.7151 0.7894 0.7846 1.6788 0.8043 0.7935 1.6675 0.8084 0.8131 1.6854 0.7881 0.7767 1.6767 0.7950 0.7949 3.6416 1.0246 0.9794 1.0143 1.8930 0.7816 0.7959 0.8077 1.6849 0.7831 1.6715 0.8025 0.8161 0.8171 1.6939 0.8064 1.7151 0.7894 0.7846 1.6788 0.8043 0.7935 1.6675 0.8084 0.8131 1.6854 0.7881 0.7767 1.6767 0.7950 0.7949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9084 0.8515 0.8849 0.8837 0.7730 0.1090 0.6826 0.7409 0.2496 0.6919 0.5326 0.7101 0.7056 0.1969 0.1221 0.1118 0.7634 0.1574 0.7892 0.6966 0.1916 0.6040 0.7904 0.1235 0.6812 0.6539 0.2778 0.5907 0.4948 0.7941 0.6942 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 28 14 15 14 24 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 -0.013821367 -1010.462790776366 -14.84480 14.41520 -0.42960 1.68757 -2.90475 -1.21718 -7.49334 7.76005 0.26671 1.31803 3.35018 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:1.3075,-.365,1.0879;2.4624,.4343,1.1215;.6965,-.2114,-.1705;1.6826,-1.7186,1.2344;.3314,.0336,2.0862;.712,.0527,2.9675;-.6545,1.5382,1.5477;.6052,-1.1108,-1.9313;-1.2585,2.1488,1.0846;-.6839,2.4748,-.2432;-1.9446,-1.6914,1.395;-1.2311,-1.2057,1.8375;-2.0265,1.5934,.8494;-1.4831,-2.3415,.8388;.0005,-1.4381,-2.606;-.3546,-2.2363,-2.2;2.244,2.2866,-1.1052;2.6282,1.7838,-1.8273;2.4291,1.7671,-.3084;-3.0143,.2476,.0229;-2.6534,-.5482,.5086;-3.9677,.2265,.1244;-1.6135,.7445,-2.3165;-2.2325,.4905,-1.6029;-1.0926,-.065,-2.5242;-.3527,2.5666,-1.2238;.6462,2.459,-1.2284;-.8339,1.7835,-1.761;-.1866,-3.3146,-.1682;-.0849,-4.2491,.0218;.5745,-2.8771,.2431; 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 1117.2577484009 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 2.056e-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:1.3075,-.365,1.0879;2.4624,.4343,1.1215;.6965,-.2114,-.1705;1.6826,-1.7186,1.2344;.3314,.0336,2.0862;.712,.0527,2.9675;-.6545,1.5382,1.5477;.6052,-1.1108,-1.9313;-1.2585,2.1488,1.0846;-.6839,2.4748,-.2432;-1.9446,-1.6914,1.395;-1.2311,-1.2057,1.8375;-2.0265,1.5934,.8494;-1.4831,-2.3415,.8388;.0005,-1.4381,-2.606;-.3546,-2.2363,-2.2;2.244,2.2866,-1.1052;2.6282,1.7838,-1.8273;2.4291,1.7671,-.3084;-3.0143,.2476,.0229;-2.6534,-.5482,.5086;-3.9677,.2265,.1244;-1.6135,.7445,-2.3165;-2.2325,.4905,-1.6029;-1.0926,-.065,-2.5242;-.3527,2.5666,-1.2238;.6462,2.459,-1.2284;-.8339,1.7835,-1.761;-.1866,-3.3146,-.1682;-.0849,-4.2491,.0218;.5745,-2.8771,.2431; -1010.56388315 1117.25774840 -2127.82163155 -3627.26751943 1499.44588788 -2014.95209263 1004.38820948 2.00614869 61.000031211057 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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:1.315,-.3635,1.0827;2.4737,.4316,1.1128;.7047,-.2158,-.1746;1.6892,-1.7165,1.2376;.3383,.0431,2.0773;.7131,.0745,2.9599;-.6608,1.539,1.5438;.5984,-1.1174,-1.9248;-1.2658,2.1557,1.0879;-.6871,2.4788,-.2385;-1.9486,-1.689,1.3936;-1.2347,-1.2054,1.8372;-2.0356,1.6033,.8539;-1.4856,-2.3385,.8378;-.0023,-1.4439,-2.6044;-.3569,-2.2434,-2.201;2.2452,2.2819,-1.0899;2.6387,1.7981,-1.819;2.4299,1.7479,-.3032;-3.0211,.2457,.0233;-2.654,-.5507,.5055;-3.9746,.2163,.1202;-1.6137,.7474,-2.3153;-2.2323,.4909,-1.6029;-1.095,-.0619,-2.5268;-.3521,2.5687,-1.2184;.646,2.457,-1.2191;-.8332,1.7879,-1.7578;-.1844,-3.3202,-.1483;-.0913,-4.254,.0448;.5813,-2.8861,.2576; 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 1116.6797973030 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 2.060e-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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50.2031 50.5024 50.8396 51.1218 51.4993 51.9218 52.6123 53.1084 53.4074 53.5617 53.8757 54.1744 54.8703 55.9004 56.8223 62.9663 65.7682 65.9944 66.1869 66.7346 67.4431 67.8360 68.2347 68.5783 69.3200 70.0943 71.6879 72.5430 72.7470 73.1082 73.3240 73.4997 73.7899 74.2767 74.5261 76.1192 76.9607 79.2204 84.3428 87.8492 89.1599 89.2540 270.5191 687.7000 688.9142 690.5537 691.6366 693.0635 694.3425 695.1342 695.4253 698.3320 890.5380 891.1635 899.2979 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 0.711744 -0.394941 -0.421407 -0.402155 -0.744335 0.443338 0.470203 0.445238 -0.889287 0.492986 -0.887569 0.457718 0.451432 0.449899 -0.853370 0.438989 -0.848257 0.438003 0.478280 -0.889263 0.470624 0.433913 -0.903539 0.459923 0.463239 -0.893360 0.492953 0.495613 -0.866228 0.433094 0.466521 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 4.2883 9.3949 9.4214 9.4022 8.7443 0.5567 0.5298 0.5548 8.8893 0.5070 8.8876 0.5423 0.5486 0.5501 8.8534 0.5610 8.8483 0.5620 0.5217 8.8893 0.5294 0.5661 8.9035 0.5401 0.5368 8.8934 0.5070 0.5044 8.8662 0.5669 0.5335 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 0.7117 -0.3949 -0.4214 -0.4022 -0.7443 0.4433 0.4702 0.4452 -0.8893 0.4930 -0.8876 0.4577 0.4514 0.4499 -0.8534 0.4390 -0.8483 0.4380 0.4783 -0.8893 0.4706 0.4339 -0.9035 0.4599 0.4632 -0.8934 0.4930 0.4956 -0.8662 0.4331 0.4665 3.6405 1.0245 0.9822 1.0142 1.8928 0.7815 0.7967 0.8076 1.6862 0.7830 1.6725 0.8026 0.8162 0.8165 1.6930 0.8067 1.7121 0.7899 0.7845 1.6772 0.8042 0.7939 1.6678 0.8088 0.8133 1.6861 0.7880 0.7766 1.6756 0.7949 0.7947 3.6405 1.0245 0.9822 1.0142 1.8928 0.7815 0.7967 0.8076 1.6862 0.7830 1.6725 0.8026 0.8162 0.8165 1.6930 0.8067 1.7121 0.7899 0.7845 1.6772 0.8042 0.7939 1.6678 0.8088 0.8133 1.6861 0.7880 0.7766 1.6756 0.7949 0.7947 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9041 0.8536 0.8855 0.8848 0.7728 0.1103 0.6821 0.7398 0.2502 0.6938 0.5321 0.7124 0.7044 0.1972 0.1205 0.1125 0.7656 0.1558 0.7897 0.6924 0.1914 0.6036 0.7909 0.1237 0.6815 0.6557 0.2764 0.5907 0.4961 0.7939 0.6946 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 28 14 15 14 24 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 -0.013794706 -1010.462852137726 -14.95730 14.50172 -0.45558 1.69219 -2.91045 -1.21826 -7.43675 7.70407 0.26732 1.32784 3.37510 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:1.3161,-.3639,1.0816;2.4755,.4308,1.11;.706,-.2179,-.1761;1.6891,-1.7169,1.2395;.3401,.0467,2.0752;.7152,.0815,2.9578;-.6614,1.5388,1.543;.5963,-1.1201,-1.9229;-1.2669,2.1557,1.0881;-.6891,2.4802,-.2379;-1.9472,-1.6886,1.3917;-1.2349,-1.2041,1.8367;-2.0374,1.6038,.8551;-1.4822,-2.3389,.8382;-.0039,-1.4461,-2.603;-.3593,-2.2458,-2.2006;2.2451,2.282,-1.0852;2.6415,1.803,-1.8163;2.4302,1.7451,-.2999;-3.0221,.2446,.0215;-2.6576,-.5501,.5082;-3.9759,.2164,.1164;-1.6134,.7479,-2.3152;-2.2337,.4927,-1.6036;-1.096,-.0623,-2.5255;-.3518,2.5686,-1.2172;.6464,2.4572,-1.2159;-.8312,1.7868,-1.7559;-.183,-3.3221,-.1456;-.0935,-4.2554,.054;.581,-2.8874,.2627; 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 1116.6898825166 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 2.060e-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:1.3161,-.3639,1.0816;2.4755,.4308,1.11;.706,-.2179,-.1761;1.6891,-1.7169,1.2395;.3401,.0467,2.0752;.7152,.0815,2.9578;-.6614,1.5388,1.543;.5963,-1.1201,-1.9229;-1.2669,2.1557,1.0881;-.6891,2.4802,-.2379;-1.9472,-1.6886,1.3917;-1.2349,-1.2041,1.8367;-2.0374,1.6038,.8551;-1.4822,-2.3389,.8382;-.0039,-1.4461,-2.603;-.3593,-2.2458,-2.2006;2.2451,2.282,-1.0852;2.6415,1.803,-1.8163;2.4302,1.7451,-.2999;-3.0221,.2446,.0215;-2.6576,-.5501,.5082;-3.9759,.2164,.1164;-1.6134,.7479,-2.3152;-2.2337,.4927,-1.6036;-1.096,-.0623,-2.5255;-.3518,2.5686,-1.2172;.6464,2.4572,-1.2159;-.8312,1.7868,-1.7559;-.183,-3.3221,-.1456;-.0935,-4.2554,.054;.581,-2.8874,.2627; -1010.56380099 1116.68988252 -2127.25368351 -3626.13199157 1498.87830807 -2014.95360264 1004.38980166 2.00614702 61.000033208458 61.000033208458 122.000066416916 -64.253577874192 -5.531692820153 -69.785270694345 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 -681.7357 -681.5921 -681.5858 -531.5430 -531.1242 -531.0206 -530.7671 -530.5795 -530.4906 -530.4789 -530.3874 -530.3800 -191.9964 -35.6057 -34.3307 -34.2322 -32.0634 -31.0859 -31.0300 -30.8482 -30.6897 -30.4800 -30.2652 -30.1731 -29.9704 -17.6288 -17.4991 -17.1638 -16.9782 -16.9001 -16.7770 -16.4947 -16.3762 -16.1887 -16.0690 -15.8693 -15.2094 -15.0943 -13.8681 -13.5037 -13.3595 -13.2106 -13.0412 -12.9404 -12.6597 -12.5058 -12.5000 -12.2922 -12.0948 -11.9315 -11.8169 -11.5260 -11.1262 -10.8643 -10.7651 -10.6182 -10.4326 -10.4249 -10.2350 -10.1867 -10.1391 2.2458 3.0493 3.2250 3.6792 4.4026 5.1037 5.4736 5.8065 6.1027 6.2427 6.6056 7.1595 7.7111 8.0300 8.3889 8.7884 9.2863 9.3970 9.6008 9.8666 10.0753 10.8465 12.8287 13.2188 13.8340 15.2328 20.1239 21.2488 22.3444 22.7401 23.1365 23.3387 23.4597 23.4893 23.8698 24.2060 24.6133 24.8005 25.0169 25.3236 25.4909 25.8658 26.0286 26.3527 26.5369 26.6371 27.1416 27.5026 27.7961 28.0488 28.8591 29.2308 29.5428 29.8708 30.2849 30.4021 30.7466 31.0490 31.1961 31.6675 31.9113 32.1702 32.2314 32.3967 32.9015 33.0214 33.2067 33.5581 33.7659 34.0413 34.5022 34.9473 35.0345 35.1998 35.8087 36.0941 36.5574 36.6995 37.0804 37.6082 37.8808 38.0199 39.0689 39.6847 40.0057 40.8025 41.3373 42.0994 45.1876 46.1502 46.4090 46.5207 46.7875 47.0984 47.4709 47.5829 47.6492 47.7138 47.8122 47.8797 48.0011 48.0681 48.1339 48.1585 48.2553 48.4010 48.4602 48.6429 48.7793 48.9418 49.0811 49.3249 49.4974 49.6209 49.7288 50.2154 50.5063 50.8381 51.1214 51.5008 51.9205 52.6098 53.1191 53.4089 53.5649 53.8801 54.1753 54.8734 55.8897 56.8186 62.9628 65.7892 65.9912 66.1835 66.7738 67.4363 67.8322 68.2322 68.5738 69.3331 70.1050 71.6870 72.5491 72.7594 73.1122 73.3266 73.5141 73.8056 74.2836 74.5300 76.1375 76.9702 79.2241 84.3442 87.8451 89.1499 89.2514 270.5160 687.7040 688.9268 690.5751 691.6494 693.0499 694.3570 695.1351 695.4248 698.3364 890.5378 891.1555 899.2916 -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 0.711984 -0.395067 -0.421139 -0.402151 -0.744141 0.443282 0.470310 0.445456 -0.889486 0.493065 -0.887661 0.457516 0.451344 0.449894 -0.853687 0.439037 -0.848610 0.437932 0.478455 -0.889493 0.470906 0.433816 -0.903405 0.459945 0.463150 -0.893312 0.493031 0.495511 -0.865912 0.432941 0.466487 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 4.2880 9.3951 9.4211 9.4022 8.7441 0.5567 0.5297 0.5545 8.8895 0.5069 8.8877 0.5425 0.5487 0.5501 8.8537 0.5610 8.8486 0.5621 0.5215 8.8895 0.5291 0.5662 8.9034 0.5401 0.5369 8.8933 0.5070 0.5045 8.8659 0.5671 0.5335 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 0.7120 -0.3951 -0.4211 -0.4022 -0.7441 0.4433 0.4703 0.4455 -0.8895 0.4931 -0.8877 0.4575 0.4513 0.4499 -0.8537 0.4390 -0.8486 0.4379 0.4785 -0.8895 0.4709 0.4338 -0.9034 0.4599 0.4631 -0.8933 0.4930 0.4955 -0.8659 0.4329 0.4665 3.6401 1.0244 0.9826 1.0143 1.8930 0.7816 0.7967 0.8075 1.6858 0.7829 1.6721 0.8026 0.8162 0.8167 1.6926 0.8065 1.7117 0.7900 0.7845 1.6768 0.8039 0.7940 1.6679 0.8087 0.8133 1.6862 0.7879 0.7768 1.6760 0.7950 0.7948 3.6401 1.0244 0.9826 1.0143 1.8930 0.7816 0.7967 0.8075 1.6858 0.7829 1.6721 0.8026 0.8162 0.8167 1.6926 0.8065 1.7117 0.7900 0.7845 1.6768 0.8039 0.7940 1.6679 0.8087 0.8133 1.6862 0.7879 0.7768 1.6760 0.7950 0.7948 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9032 0.8538 0.8854 0.8851 0.7728 0.1107 0.6817 0.7394 0.2500 0.6942 0.5322 0.7129 0.7039 0.1968 0.1201 0.1132 0.7659 0.1556 0.7898 0.6916 0.1916 0.6037 0.7909 0.1236 0.6816 0.6560 0.2763 0.5905 0.4963 0.7940 0.6946 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 28 14 15 14 24 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 -0.013793337 -1010.462864232876 -14.97308 14.51071 -0.46237 1.70469 -2.91660 -1.21191 -7.41175 7.69310 0.28135 1.32728 3.37369 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:1.3164,-.3643,1.0805;2.4776,.4292,1.1051;.707,-.2224,-.1787;1.6857,-1.7175,1.2443;.343,.0543,2.0729;.7214,.0941,2.9546;-.6611,1.5374,1.5413;.5921,-1.1268,-1.9195;-1.2676,2.1541,1.0887;-.6907,2.4805,-.2365;-1.9446,-1.6874,1.3885;-1.2352,-1.2,1.8347;-2.0391,1.6035,.8556;-1.4765,-2.3383,.8376;-.0082,-1.4507,-2.5997;-.3664,-2.2507,-2.2006;2.245,2.285,-1.0764;2.6458,1.8132,-1.8103;2.4296,1.7437,-.2928;-3.0247,.2452,.0188;-2.6598,-.549,.5049;-3.9788,.2136,.111;-1.613,.7482,-2.3135;-2.2355,.4952,-1.6027;-1.0971,-.0633,-2.522;-.3501,2.5679,-1.2146;.6484,2.4554,-1.2107;-.8292,1.7873,-1.7534;-.1828,-3.3263,-.1368;-.0952,-4.2579,.0749;.5809,-2.8884,.2691; 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 1116.8117288667 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 2.058e-02 Time for diagonalization 0.014 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 0.026 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:1.3164,-.3643,1.0805;2.4776,.4292,1.1051;.707,-.2224,-.1787;1.6857,-1.7175,1.2443;.343,.0543,2.0729;.7214,.0941,2.9546;-.6611,1.5374,1.5413;.5921,-1.1268,-1.9195;-1.2676,2.1541,1.0887;-.6907,2.4805,-.2365;-1.9446,-1.6874,1.3885;-1.2352,-1.2,1.8347;-2.0391,1.6035,.8556;-1.4765,-2.3383,.8376;-.0082,-1.4507,-2.5997;-.3664,-2.2507,-2.2006;2.245,2.285,-1.0764;2.6458,1.8132,-1.8103;2.4296,1.7437,-.2928;-3.0247,.2452,.0188;-2.6598,-.549,.5049;-3.9788,.2136,.111;-1.613,.7482,-2.3135;-2.2355,.4952,-1.6027;-1.0971,-.0633,-2.522;-.3501,2.5679,-1.2146;.6484,2.4554,-1.2107;-.8292,1.7873,-1.7534;-.1828,-3.3263,-.1368;-.0952,-4.2579,.0749;.5809,-2.8884,.2691; -1010.56392575 1116.81172887 -2127.37565462 -3626.37681877 1499.00116415 -2014.95090326 1004.38697751 2.00614997 61.000029868193 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-11.1324 -10.8599 -10.7603 -10.6212 -10.4254 -10.4223 -10.2323 -10.1810 -10.1429 2.2488 3.0509 3.2260 3.6748 4.3995 5.1096 5.4705 5.8085 6.1028 6.2531 6.6096 7.1648 7.7161 8.0464 8.3986 8.7932 9.2897 9.4028 9.6033 9.8698 10.0823 10.8436 12.8254 13.2004 13.8292 15.2161 20.1234 21.2538 22.3416 22.7349 23.1434 23.3529 23.4549 23.4836 23.8656 24.2104 24.6145 24.8054 25.0188 25.3185 25.4798 25.8593 26.0233 26.3479 26.5246 26.6340 27.1360 27.4945 27.7904 28.0528 28.8600 29.2479 29.5453 29.8572 30.2861 30.4022 30.7573 31.0615 31.2074 31.6676 31.9190 32.1756 32.2349 32.4052 32.9027 33.0192 33.2142 33.5612 33.7626 34.0458 34.4936 34.9473 35.0417 35.2036 35.8145 36.0815 36.5625 36.6955 37.0845 37.5983 37.8777 38.0202 39.0698 39.6628 40.0044 40.8086 41.3407 42.1169 45.1831 46.1239 46.3970 46.5232 46.7892 47.1056 47.4805 47.5883 47.6521 47.7188 47.8151 47.8809 48.0045 48.0685 48.1399 48.1624 48.2641 48.3997 48.4656 48.6444 48.7769 48.9310 49.0808 49.3069 49.5037 49.6271 49.7360 50.2285 50.5113 50.8305 51.1281 51.4942 51.9195 52.6105 53.1283 53.4099 53.5669 53.8902 54.1757 54.8832 55.8827 56.8125 62.9496 65.8163 65.9851 66.1670 66.8199 67.4281 67.8638 68.2464 68.5693 69.3414 70.1162 71.6836 72.5471 72.7796 73.1268 73.3479 73.5411 73.8427 74.3016 74.5492 76.1032 76.9991 79.2354 84.3427 87.8272 89.1231 89.2347 270.5002 687.7104 688.9448 690.6015 691.6665 693.0421 694.3935 695.1505 695.4239 698.3448 890.5293 891.1344 899.2711 -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 0.712787 -0.395516 -0.421463 -0.401878 -0.743937 0.443437 0.470568 0.445823 -0.889865 0.493067 -0.887963 0.457240 0.451340 0.449997 -0.853740 0.438945 -0.849101 0.437991 0.478810 -0.889348 0.470906 0.433904 -0.903640 0.459871 0.463003 -0.893485 0.493148 0.495483 -0.865813 0.432889 0.466538 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 4.2872 9.3955 9.4215 9.4019 8.7439 0.5566 0.5294 0.5542 8.8899 0.5069 8.8880 0.5428 0.5487 0.5500 8.8537 0.5611 8.8491 0.5620 0.5212 8.8893 0.5291 0.5661 8.9036 0.5401 0.5370 8.8935 0.5069 0.5045 8.8658 0.5671 0.5335 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 0.7128 -0.3955 -0.4215 -0.4019 -0.7439 0.4434 0.4706 0.4458 -0.8899 0.4931 -0.8880 0.4572 0.4513 0.4500 -0.8537 0.4389 -0.8491 0.4380 0.4788 -0.8893 0.4709 0.4339 -0.9036 0.4599 0.4630 -0.8935 0.4931 0.4955 -0.8658 0.4329 0.4665 3.6389 1.0241 0.9823 1.0148 1.8933 0.7815 0.7966 0.8073 1.6854 0.7829 1.6715 0.8026 0.8162 0.8169 1.6924 0.8063 1.7112 0.7899 0.7844 1.6771 0.8040 0.7939 1.6676 0.8088 0.8135 1.6859 0.7878 0.7770 1.6762 0.7951 0.7947 3.6389 1.0241 0.9823 1.0148 1.8933 0.7815 0.7966 0.8073 1.6854 0.7829 1.6715 0.8026 0.8162 0.8169 1.6924 0.8063 1.7112 0.7899 0.7844 1.6771 0.8040 0.7939 1.6676 0.8088 0.8135 1.6859 0.7878 0.7770 1.6762 0.7951 0.7947 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9016 0.8531 0.8855 0.8856 0.7727 0.1116 0.6807 0.7388 0.2502 0.6945 0.5321 0.7138 0.7028 0.1963 0.1197 0.1144 0.7666 0.1554 0.7897 0.6903 0.1923 0.6042 0.7909 0.1238 0.6814 0.6563 0.2758 0.5896 0.4970 0.7941 0.6943 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 28 14 15 14 24 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 -0.013797117 -1010.462870117534 -14.97731 14.51692 -0.46038 1.72497 -2.92992 -1.20495 -7.38419 7.67623 0.29204 1.32255 3.36166 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:1.3178,-.3634,1.0797;2.4811,.4279,1.1022;.7093,-.2242,-.1807;1.6837,-1.7166,1.2476;.3455,.0612,2.0705;.7259,.104,2.9511;-.6629,1.536,1.5419;.5865,-1.1342,-1.9166;-1.2695,2.153,1.0894;-.6885,2.4782,-.2337;-1.9432,-1.6857,1.3863;-1.2357,-1.1987,1.8354;-2.0416,1.6037,.856;-1.4734,-2.3378,.8381;-.014,-1.4559,-2.5978;-.3744,-2.2563,-2.2017;2.2444,2.2876,-1.0687;2.6483,1.8208,-1.8037;2.4291,1.744,-.2867;-3.0273,.246,.0158;-2.6604,-.5483,.4994;-3.9813,.2111,.1075;-1.6123,.7484,-2.3126;-2.2356,.496,-1.6022;-1.098,-.0639,-2.5214;-.3485,2.5676,-1.2119;.6508,2.4588,-1.2077;-.8251,1.7859,-1.7502;-.1833,-3.3298,-.1259;-.0964,-4.2593,.0945;.5815,-2.8896,.2758; 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 1116.8265478355 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 2.058e-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 0.013 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 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:1.3178,-.3634,1.0797;2.4811,.4279,1.1022;.7093,-.2242,-.1807;1.6837,-1.7166,1.2476;.3455,.0612,2.0705;.7259,.104,2.9511;-.6629,1.536,1.5419;.5865,-1.1342,-1.9166;-1.2695,2.153,1.0894;-.6885,2.4782,-.2337;-1.9432,-1.6857,1.3863;-1.2357,-1.1987,1.8354;-2.0416,1.6037,.856;-1.4734,-2.3378,.8381;-.014,-1.4559,-2.5978;-.3744,-2.2563,-2.2017;2.2444,2.2876,-1.0687;2.6483,1.8208,-1.8037;2.4291,1.744,-.2867;-3.0273,.246,.0158;-2.6604,-.5483,.4994;-3.9813,.2111,.1075;-1.6123,.7484,-2.3126;-2.2356,.496,-1.6022;-1.098,-.0639,-2.5214;-.3485,2.5676,-1.2119;.6508,2.4588,-1.2077;-.8251,1.7859,-1.7502;-.1833,-3.3298,-.1259;-.0964,-4.2593,.0945;.5815,-2.8896,.2758; -1010.56396306 1116.82654784 -2127.39051089 -3626.41024498 1499.01973409 -2014.95337992 1004.38941686 2.00614756 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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:1.3207,-.3615,1.0785;2.4867,.4265,1.0999;.7137,-.225,-.1829;1.6835,-1.7146,1.2512;.3492,.0687,2.0676;.7311,.1148,2.9472;-.6644,1.5326,1.5411;.5783,-1.1453,-1.912;-1.271,2.1518,1.0903;-.6905,2.4786,-.2321;-1.9433,-1.6846,1.3843;-1.2378,-1.1975,1.8358;-2.0441,1.6048,.8557;-1.4711,-2.3369,.8379;-.0218,-1.4637,-2.5956;-.3858,-2.264,-2.2034;2.2451,2.2928,-1.0583;2.6522,1.8314,-1.7947;2.4297,1.7455,-.2791;-3.0302,.2461,.0126;-2.6614,-.548,.4943;-3.9841,.2085,.1032;-1.6107,.7487,-2.3116;-2.2354,.4974,-1.602;-1.0978,-.0646,-2.5196;-.3455,2.5678,-1.2089;.6538,2.4544,-1.2009;-.8249,1.7911,-1.7509;-.1832,-3.3342,-.1107;-.098,-4.261,.1203;.583,-2.8914,.2855; 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 1116.6458192127 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 2.058e-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 0.010 sec Total time needed 0.030 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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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:1.3207,-.3615,1.0785;2.4867,.4265,1.0999;.7137,-.225,-.1829;1.6835,-1.7146,1.2512;.3492,.0687,2.0676;.7311,.1148,2.9472;-.6644,1.5326,1.5411;.5783,-1.1453,-1.912;-1.271,2.1518,1.0903;-.6905,2.4786,-.2321;-1.9433,-1.6846,1.3843;-1.2378,-1.1975,1.8358;-2.0441,1.6048,.8557;-1.4711,-2.3369,.8379;-.0218,-1.4637,-2.5956;-.3858,-2.264,-2.2034;2.2451,2.2928,-1.0583;2.6522,1.8314,-1.7947;2.4297,1.7455,-.2791;-3.0302,.2461,.0126;-2.6614,-.548,.4943;-3.9841,.2085,.1032;-1.6107,.7487,-2.3116;-2.2354,.4974,-1.602;-1.0978,-.0646,-2.5196;-.3455,2.5678,-1.2089;.6538,2.4544,-1.2009;-.8249,1.7911,-1.7509;-.1832,-3.3342,-.1107;-.098,-4.261,.1203;.583,-2.8914,.2855; 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 1116.6458192127 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 2.058e-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 0.009 sec Total time needed 0.030 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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