Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.4361,1.1102,1.1308;1.8634,.1011,1.2003;1.6854,1.5808,.258;2.1085,-1.6108,.4271;-.827,3.077,-1.1228;-1.1148,2.4466,-.4449;-1.1171,.7963,.6605;.441,1.0049,1.0869;-1.3173,2.8213,-1.9075;-1.7788,.8354,1.3561;2.249,-1.1726,1.3014;1.5983,-1.5925,1.91;.0939,-2.0603,2.6427;-.0551,-2.9463,2.9759;-.54,-1.9265,1.923;1.7617,2.29,-1.1035;1.8251,1.6384,-1.8067;.8663,2.6928,-1.2055;1.5356,-2.187,-1.0904;1.0699,-3.0234,-1.0259;.8507,-1.5421,-1.3221;-1.4078,-.265,-.3239;-.3937,-.1783,-1.3058;-1.3301,-1.5402,.2895;-2.6468,-.0994,-.8931; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 822.7645852832 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 1.968e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.017 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.4361,1.1102,1.1308;1.8634,.1011,1.2003;1.6854,1.5808,.258;2.1085,-1.6108,.4271;-.827,3.077,-1.1228;-1.1148,2.4466,-.4449;-1.1171,.7963,.6605;.441,1.0049,1.0869;-1.3173,2.8213,-1.9075;-1.7788,.8354,1.3561;2.249,-1.1726,1.3014;1.5983,-1.5925,1.91;.0939,-2.0603,2.6427;-.0551,-2.9463,2.9759;-.54,-1.9265,1.923;1.7617,2.29,-1.1035;1.8251,1.6384,-1.8067;.8663,2.6928,-1.2055;1.5356,-2.187,-1.0904;1.0699,-3.0234,-1.0259;.8507,-1.5421,-1.3221;-1.4078,-.265,-.3239;-.3937,-.1783,-1.3058;-1.3301,-1.5402,.2895;-2.6468,-.0994,-.8931; -857.97860065 822.76458528 -1680.74318593 -2828.63583124 1147.89264530 -1710.78283592 852.80423527 2.00606747 51.000019404173 51.000019404173 102.000038808346 -54.238303594784 -4.636658090319 -58.874961685103 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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41.5338 45.2076 45.8805 46.2336 46.5587 46.8182 47.1317 47.5167 47.5626 47.6634 47.6761 47.8292 47.9226 48.0827 48.1062 48.1727 48.3110 48.3761 48.5491 48.7595 48.9382 49.1879 49.3901 49.8968 50.3898 50.5429 50.8953 51.4664 52.7201 52.8743 52.9795 53.7629 53.9333 55.7796 56.4963 61.6664 65.3174 66.7531 67.0956 67.5325 67.6348 67.8586 68.2850 70.0650 70.5626 71.4182 72.4527 72.8341 73.2378 73.9323 74.1277 75.0124 77.2106 79.6019 83.4062 88.1442 88.9176 89.3177 270.4669 687.9610 689.4255 691.0049 692.8009 693.5094 695.8118 697.8820 890.1474 891.4980 899.4115 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.895134 0.502137 0.491093 0.466386 -0.847294 0.460930 -0.773413 0.494631 0.436151 0.449713 -0.900041 0.466718 -0.861615 0.431370 0.461239 -0.858264 0.434827 0.465865 -0.854864 0.431596 0.467599 0.720587 -0.417603 -0.414765 -0.357848 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8951 0.4979 0.5089 0.5336 8.8473 0.5391 8.7734 0.5054 0.5638 0.5503 8.9000 0.5333 8.8616 0.5686 0.5388 8.8583 0.5652 0.5341 8.8549 0.5684 0.5324 4.2794 9.4176 9.4148 9.3578 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 5.0000 9.0000 9.0000 9.0000 -0.8951 0.5021 0.4911 0.4664 -0.8473 0.4609 -0.7734 0.4946 0.4362 0.4497 -0.9000 0.4667 -0.8616 0.4314 0.4612 -0.8583 0.4348 0.4659 -0.8549 0.4316 0.4676 0.7206 -0.4176 -0.4148 -0.3578 1.6854 0.7628 0.7870 0.8090 1.7005 0.7996 1.8694 0.7821 0.7919 0.7774 1.6803 0.8067 1.6707 0.7962 0.8007 1.7025 0.7949 0.8074 1.6908 0.7961 0.7959 3.6300 0.9880 0.9959 1.0592 1.6854 0.7628 0.7870 0.8090 1.7005 0.7996 1.8694 0.7821 0.7919 0.7774 1.6803 0.8067 1.6707 0.7962 0.8007 1.7025 0.7949 0.8074 1.6908 0.7961 0.7959 3.6300 0.9880 0.9959 1.0592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4492 0.5596 0.5998 0.3133 0.2261 0.6469 0.1591 0.7059 0.7914 0.1564 0.1751 0.7683 0.7923 0.6571 0.1477 0.7956 0.7006 0.7886 0.6499 0.7950 0.6966 0.8442 0.8593 1.0276 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010469105 -857.899050908261 12.65777 -12.86763 -0.20985 2.72557 -3.73248 -1.00691 5.14404 -4.83368 0.31036 1.07435 2.73079 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.4361,1.1101,1.1308;1.8635,.1008,1.2003;1.6852,1.5806,.2579;2.1084,-1.6115,.4272;-.8274,3.0775,-1.1219;-1.1141,2.4452,-.4455;-1.117,.7961,.6605;.4411,1.0048,1.0872;-1.3176,2.8231,-1.9072;-1.7789,.8355,1.356;2.2489,-1.1727,1.3012;1.5979,-1.5918,1.91;.0939,-2.0602,2.6431;-.0552,-2.9463,2.9759;-.5394,-1.9263,1.9229;1.7614,2.2902,-1.1036;1.8253,1.6389,-1.807;.8659,2.6928,-1.2059;1.5356,-2.1872,-1.0905;1.0691,-3.023,-1.0243;.8514,-1.5421,-1.3235;-1.4076,-.2652,-.3239;-.3932,-.1788,-1.3056;-1.3303,-1.5403,.2897;-2.6464,-.0995,-.8936; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 822.7619275052 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 1.968e-02 Time for diagonalization 0.010 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 0.019 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.4361,1.1101,1.1308;1.8635,.1008,1.2003;1.6852,1.5806,.2579;2.1084,-1.6115,.4272;-.8274,3.0775,-1.1219;-1.1141,2.4452,-.4455;-1.117,.7961,.6605;.4411,1.0048,1.0872;-1.3176,2.8231,-1.9072;-1.7789,.8355,1.356;2.2489,-1.1727,1.3012;1.5979,-1.5918,1.91;.0939,-2.0602,2.6431;-.0552,-2.9463,2.9759;-.5394,-1.9263,1.9229;1.7614,2.2902,-1.1036;1.8253,1.6389,-1.807;.8659,2.6928,-1.2059;1.5356,-2.1872,-1.0905;1.0691,-3.023,-1.0243;.8514,-1.5421,-1.3235;-1.4076,-.2652,-.3239;-.3932,-.1788,-1.3056;-1.3303,-1.5403,.2897;-2.6464,-.0995,-.8936; -857.97860989 822.76192751 -1680.74053740 -2828.62934452 1147.88880713 -1710.78287808 852.80426819 2.00606744 51.000019909506 51.000019909506 102.000039819012 -54.238276555108 -4.636657725573 -58.874934280681 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 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41.2279 41.5345 45.2082 45.8789 46.2337 46.5581 46.8176 47.1326 47.5155 47.5617 47.6632 47.6756 47.8284 47.9229 48.0817 48.1054 48.1721 48.3116 48.3753 48.5497 48.7587 48.9385 49.1876 49.3889 49.8970 50.3912 50.5383 50.8954 51.4670 52.7182 52.8764 52.9788 53.7638 53.9344 55.7857 56.4942 61.6672 65.3210 66.7564 67.0929 67.5324 67.6299 67.8586 68.2863 70.0645 70.5630 71.4176 72.4541 72.8319 73.2367 73.9343 74.1243 75.0143 77.2094 79.6033 83.4065 88.1425 88.9165 89.3187 270.4670 687.9631 689.4246 691.0041 692.8053 693.5099 695.8125 697.8801 890.1465 891.4969 899.4110 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.895161 0.502157 0.491109 0.466394 -0.847352 0.460985 -0.773391 0.494618 0.436098 0.449727 -0.900016 0.466711 -0.861621 0.431389 0.461232 -0.858246 0.434807 0.465831 -0.854813 0.431601 0.467577 0.720584 -0.417605 -0.414779 -0.357835 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8952 0.4978 0.5089 0.5336 8.8474 0.5390 8.7734 0.5054 0.5639 0.5503 8.9000 0.5333 8.8616 0.5686 0.5388 8.8582 0.5652 0.5342 8.8548 0.5684 0.5324 4.2794 9.4176 9.4148 9.3578 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 5.0000 9.0000 9.0000 9.0000 -0.8952 0.5022 0.4911 0.4664 -0.8474 0.4610 -0.7734 0.4946 0.4361 0.4497 -0.9000 0.4667 -0.8616 0.4314 0.4612 -0.8582 0.4348 0.4658 -0.8548 0.4316 0.4676 0.7206 -0.4176 -0.4148 -0.3578 1.6853 0.7627 0.7870 0.8090 1.7004 0.7996 1.8694 0.7821 0.7920 0.7774 1.6803 0.8067 1.6707 0.7962 0.8007 1.7025 0.7949 0.8074 1.6909 0.7961 0.7959 3.6300 0.9880 0.9959 1.0592 1.6853 0.7627 0.7870 0.8090 1.7004 0.7996 1.8694 0.7821 0.7920 0.7774 1.6803 0.8067 1.6707 0.7962 0.8007 1.7025 0.7949 0.8074 1.6909 0.7961 0.7959 3.6300 0.9880 0.9959 1.0592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4490 0.5596 0.5999 0.3134 0.2261 0.6468 0.1592 0.7057 0.7914 0.1564 0.1751 0.7683 0.7923 0.6570 0.1477 0.7956 0.7006 0.7886 0.6499 0.7950 0.6967 0.8442 0.8592 1.0276 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010469141 -857.899057687815 12.65663 -12.86563 -0.20900 2.72772 -3.73462 -1.00690 5.14294 -4.83409 0.30885 1.07373 2.72922 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.4361,1.11,1.1308;1.8635,.1007,1.2003;1.6853,1.5807,.2581;2.1085,-1.6112,.427;-.8271,3.0772,-1.1223;-1.1145,2.4462,-.4447;-1.1171,.7963,.6602;.4411,1.0048,1.0871;-1.3179,2.8223,-1.907;-1.7789,.8356,1.3558;2.2488,-1.1727,1.3012;1.5979,-1.5921,1.9099;.094,-2.0601,2.6429;-.0552,-2.946,2.9761;-.5397,-1.9261,1.9231;1.7617,2.29,-1.1036;1.8249,1.6387,-1.807;.8663,2.6931,-1.2055;1.5356,-2.1871,-1.0904;1.0696,-3.0232,-1.025;.851,-1.5423,-1.3229;-1.4075,-.2652,-.324;-.3933,-.1787,-1.3058;-1.33,-1.5403,.2897;-2.6464,-.0998,-.8936; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 822.7726389771 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 1.968e-02 Time for diagonalization 0.010 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 0.025 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.4361,1.11,1.1308;1.8635,.1007,1.2003;1.6853,1.5807,.2581;2.1085,-1.6112,.427;-.8271,3.0772,-1.1223;-1.1145,2.4462,-.4447;-1.1171,.7963,.6602;.4411,1.0048,1.0871;-1.3179,2.8223,-1.907;-1.7789,.8356,1.3558;2.2488,-1.1727,1.3012;1.5979,-1.5921,1.9099;.094,-2.0601,2.6429;-.0552,-2.946,2.9761;-.5397,-1.9261,1.9231;1.7617,2.29,-1.1036;1.8249,1.6387,-1.807;.8663,2.6931,-1.2055;1.5356,-2.1871,-1.0904;1.0696,-3.0232,-1.025;.851,-1.5423,-1.3229;-1.4075,-.2652,-.324;-.3933,-.1787,-1.3058;-1.33,-1.5403,.2897;-2.6464,-.0998,-.8936; -857.97861560 822.77263898 -1680.75125458 -2828.65281932 1147.90156474 -1710.78302291 852.80440731 2.00606729 51.000019962895 51.000019962895 102.000039925789 -54.238283242904 -4.636662277062 -58.874945519966 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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-530.9644 -530.8994 -530.8861 -530.8777 -530.8386 -530.7166 -192.1246 -35.6361 -34.4516 -34.1741 -32.2359 -31.2042 -30.9658 -30.9261 -30.6372 -30.5633 -30.3281 -17.6964 -17.6352 -17.4469 -17.0654 -16.8051 -16.7612 -16.6434 -16.4416 -15.9558 -15.2163 -15.1410 -14.0376 -13.5987 -13.2910 -13.1764 -12.8928 -12.7528 -12.6198 -12.5367 -12.3792 -12.0488 -11.9645 -11.4700 -11.3140 -10.8598 -10.7560 -10.6937 -10.5446 -10.5157 -10.3848 2.2546 3.0423 3.4246 3.8003 4.1975 5.3895 6.1046 6.2500 6.6242 7.1410 7.6112 7.8697 8.4252 8.7921 9.1281 9.2853 10.1285 10.6920 12.2882 12.8951 13.9107 15.0500 19.7620 21.2448 22.2308 22.4986 23.0505 23.2010 23.8586 23.9974 24.6149 25.1530 25.2757 25.6142 25.8265 25.9726 26.1106 26.6527 26.9694 27.3374 27.9961 28.0478 28.8149 29.3808 29.7261 30.3440 30.6896 30.8551 30.9135 31.1427 31.7650 32.1240 32.3379 32.8502 32.9968 33.1132 33.3049 34.1272 34.2370 34.5858 35.2323 35.2587 35.5403 35.9568 36.0420 36.9781 37.1180 37.6210 37.9521 38.3791 39.2485 40.5792 41.2282 41.5353 45.2079 45.8799 46.2347 46.5588 46.8189 47.1326 47.5167 47.5623 47.6632 47.6762 47.8291 47.9233 48.0833 48.1060 48.1727 48.3111 48.3760 48.5494 48.7603 48.9393 49.1884 49.3899 49.8968 50.3907 50.5412 50.8954 51.4673 52.7196 52.8754 52.9792 53.7642 53.9339 55.7808 56.4957 61.6683 65.3187 66.7539 67.0942 67.5324 67.6329 67.8583 68.2854 70.0664 70.5641 71.4178 72.4528 72.8335 73.2379 73.9340 74.1263 75.0160 77.2084 79.6058 83.4070 88.1434 88.9170 89.3191 270.4673 687.9603 689.4252 691.0062 692.8009 693.5082 695.8129 697.8820 890.1470 891.4982 899.4110 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.895160 0.502171 0.491100 0.466405 -0.847368 0.460958 -0.773400 0.494607 0.436138 0.449712 -0.900035 0.466728 -0.861618 0.431391 0.461239 -0.858281 0.434819 0.465847 -0.854814 0.431586 0.467607 0.720586 -0.417591 -0.414802 -0.357827 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8952 0.4978 0.5089 0.5336 8.8474 0.5390 8.7734 0.5054 0.5639 0.5503 8.9000 0.5333 8.8616 0.5686 0.5388 8.8583 0.5652 0.5342 8.8548 0.5684 0.5324 4.2794 9.4176 9.4148 9.3578 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 5.0000 9.0000 9.0000 9.0000 -0.8952 0.5022 0.4911 0.4664 -0.8474 0.4610 -0.7734 0.4946 0.4361 0.4497 -0.9000 0.4667 -0.8616 0.4314 0.4612 -0.8583 0.4348 0.4658 -0.8548 0.4316 0.4676 0.7206 -0.4176 -0.4148 -0.3578 1.6853 0.7627 0.7870 0.8090 1.7004 0.7996 1.8694 0.7821 0.7919 0.7774 1.6803 0.8067 1.6707 0.7962 0.8007 1.7025 0.7949 0.8074 1.6909 0.7961 0.7959 3.6300 0.9880 0.9959 1.0593 1.6853 0.7627 0.7870 0.8090 1.7004 0.7996 1.8694 0.7821 0.7919 0.7774 1.6803 0.8067 1.6707 0.7962 0.8007 1.7025 0.7949 0.8074 1.6909 0.7961 0.7959 3.6300 0.9880 0.9959 1.0593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4490 0.5596 0.5999 0.3135 0.2261 0.6468 0.1592 0.7057 0.7914 0.1564 0.1750 0.7683 0.7923 0.6570 0.1477 0.7956 0.7006 0.7886 0.6499 0.7950 0.6966 0.8442 0.8592 1.0276 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010469230 -857.899062239881 12.65513 -12.86562 -0.21049 2.72846 -3.73487 -1.00641 5.14541 -4.83445 0.31096 1.07418 2.73035 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.4361,1.11,1.1308;1.8635,.1007,1.2003;1.6853,1.5807,.2581;2.1085,-1.6112,.427;-.8271,3.0772,-1.1223;-1.1145,2.4462,-.4447;-1.1171,.7963,.6602;.4411,1.0048,1.0871;-1.3179,2.8223,-1.907;-1.7789,.8356,1.3558;2.2488,-1.1727,1.3012;1.5979,-1.5921,1.9099;.094,-2.0601,2.6429;-.0552,-2.946,2.9761;-.5397,-1.9261,1.9231;1.7617,2.29,-1.1036;1.8249,1.6387,-1.807;.8663,2.6931,-1.2055;1.5356,-2.1871,-1.0904;1.0696,-3.0232,-1.025;.851,-1.5423,-1.3229;-1.4075,-.2652,-.324;-.3933,-.1787,-1.3058;-1.33,-1.5403,.2897;-2.6464,-.0998,-.8936; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 822.7726389771 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 1.968e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.018 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 4 179.80200959999996 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